USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 127 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.0506 X(o=-0.051,f=-0.39) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 1:sc= 0.915! USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0887 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 4 9.416 -3.161 2.813 1.00 0.00 N ATOM 16 CA ARG A 4 9.215 -2.732 1.435 1.00 0.00 C ATOM 17 C ARG A 4 7.898 -1.975 1.280 1.00 0.00 C ATOM 18 O ARG A 4 7.274 -1.586 2.267 1.00 0.00 O ATOM 19 CB ARG A 4 9.254 -3.936 0.499 1.00 0.00 C ATOM 20 CG ARG A 4 8.032 -4.823 0.593 1.00 0.00 C ATOM 21 CD ARG A 4 8.266 -6.013 1.511 1.00 0.00 C ATOM 22 NE ARG A 4 8.094 -7.285 0.813 1.00 0.00 N ATOM 23 CZ ARG A 4 9.054 -7.885 0.110 1.00 0.00 C ATOM 24 NH1 ARG A 4 10.257 -7.334 0.009 1.00 0.00 N ATOM 25 NH2 ARG A 4 8.809 -9.039 -0.492 1.00 0.00 N ATOM 0 HA ARG A 4 10.024 -2.052 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.357 -3.583 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG A 4 10.140 -4.530 0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 4 7.188 -4.240 0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.764 -5.179 -0.402 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.273 -5.960 1.924 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.574 -5.964 2.351 1.00 0.00 H new ATOM 0 HE ARG A 4 7.184 -7.742 0.867 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.452 -6.446 0.471 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.987 -7.799 -0.531 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.886 -9.467 -0.417 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.543 -9.499 -1.030 1.00 0.00 H new ATOM 39 N LYS A 5 7.482 -1.767 0.035 1.00 0.00 N ATOM 40 CA LYS A 5 6.239 -1.055 -0.246 1.00 0.00 C ATOM 41 C LYS A 5 5.052 -1.744 0.421 1.00 0.00 C ATOM 42 O LYS A 5 4.771 -2.913 0.156 1.00 0.00 O ATOM 43 CB LYS A 5 6.008 -0.965 -1.756 1.00 0.00 C ATOM 44 CG LYS A 5 4.757 -0.190 -2.134 1.00 0.00 C ATOM 45 CD LYS A 5 4.992 0.689 -3.353 1.00 0.00 C ATOM 46 CE LYS A 5 3.903 1.741 -3.505 1.00 0.00 C ATOM 47 NZ LYS A 5 4.471 3.098 -3.734 1.00 0.00 N ATOM 0 H LYS A 5 7.986 -2.080 -0.795 1.00 0.00 H new ATOM 0 HA LYS A 5 6.327 -0.048 0.162 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.873 -0.491 -2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.939 -1.973 -2.165 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.944 -0.887 -2.338 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.443 0.429 -1.293 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.962 1.179 -3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.026 0.068 -4.248 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.254 1.474 -4.339 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.282 1.753 -2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.697 3.786 -3.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.071 3.364 -2.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.042 3.093 -4.603 1.00 0.00 H new ATOM 61 N SER A 6 4.360 -1.011 1.288 1.00 0.00 N ATOM 62 CA SER A 6 3.204 -1.552 1.993 1.00 0.00 C ATOM 63 C SER A 6 1.905 -0.999 1.414 1.00 0.00 C ATOM 64 O SER A 6 1.797 0.193 1.130 1.00 0.00 O ATOM 65 CB SER A 6 3.291 -1.221 3.484 1.00 0.00 C ATOM 66 OG SER A 6 2.962 0.137 3.723 1.00 0.00 O ATOM 0 H SER A 6 4.580 -0.042 1.519 1.00 0.00 H new ATOM 0 HA SER A 6 3.206 -2.635 1.866 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.614 -1.867 4.044 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.298 -1.424 3.847 1.00 0.00 H new ATOM 0 HG SER A 6 3.023 0.324 4.683 1.00 0.00 H new ATOM 72 N ILE A 7 0.922 -1.878 1.239 1.00 0.00 N ATOM 73 CA ILE A 7 -0.369 -1.476 0.695 1.00 0.00 C ATOM 74 C ILE A 7 -1.514 -1.991 1.561 1.00 0.00 C ATOM 75 O ILE A 7 -1.608 -3.186 1.840 1.00 0.00 O ATOM 76 CB ILE A 7 -0.555 -1.988 -0.749 1.00 0.00 C ATOM 77 CG1 ILE A 7 0.604 -1.519 -1.630 1.00 0.00 C ATOM 78 CG2 ILE A 7 -1.884 -1.512 -1.319 1.00 0.00 C ATOM 79 CD1 ILE A 7 0.667 -0.016 -1.796 1.00 0.00 C ATOM 0 H ILE A 7 0.995 -2.870 1.466 1.00 0.00 H new ATOM 0 HA ILE A 7 -0.386 -0.386 0.689 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.561 -3.078 -0.732 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.542 -1.868 -1.199 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.513 -1.982 -2.613 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.997 -1.883 -2.338 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.700 -1.889 -0.703 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.908 -0.422 -1.325 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.513 0.245 -2.432 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.256 0.338 -2.256 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.789 0.453 -0.820 1.00 0.00 H new ATOM 91 N HIS A 8 -2.384 -1.078 1.980 1.00 0.00 N ATOM 92 CA HIS A 8 -3.524 -1.434 2.815 1.00 0.00 C ATOM 93 C HIS A 8 -4.822 -0.902 2.214 1.00 0.00 C ATOM 94 O HIS A 8 -5.199 0.247 2.442 1.00 0.00 O ATOM 95 CB HIS A 8 -3.341 -0.883 4.230 1.00 0.00 C ATOM 96 CG HIS A 8 -2.286 -1.597 5.017 1.00 0.00 C ATOM 97 ND1 HIS A 8 -1.968 -2.924 4.816 1.00 0.00 N ATOM 98 CD2 HIS A 8 -1.473 -1.162 6.009 1.00 0.00 C ATOM 99 CE1 HIS A 8 -1.007 -3.274 5.653 1.00 0.00 C ATOM 100 NE2 HIS A 8 -0.688 -2.224 6.386 1.00 0.00 N ATOM 0 H HIS A 8 -2.321 -0.085 1.754 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.583 -2.521 2.863 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.084 0.175 4.169 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.289 -0.951 4.763 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.447 -0.166 6.426 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.558 -4.254 5.725 1.00 0.00 H new ATOM 0 HE2 HIS A 8 0.026 -2.204 7.114 1.00 0.00 H new ATOM 109 N ILE A 9 -5.500 -1.746 1.442 1.00 0.00 N ATOM 110 CA ILE A 9 -6.754 -1.359 0.808 1.00 0.00 C ATOM 111 C ILE A 9 -7.877 -2.322 1.173 1.00 0.00 C ATOM 112 O ILE A 9 -7.863 -3.489 0.778 1.00 0.00 O ATOM 113 CB ILE A 9 -6.619 -1.308 -0.727 1.00 0.00 C ATOM 114 CG1 ILE A 9 -5.887 -2.550 -1.241 1.00 0.00 C ATOM 115 CG2 ILE A 9 -5.891 -0.040 -1.154 1.00 0.00 C ATOM 116 CD1 ILE A 9 -5.726 -2.577 -2.745 1.00 0.00 C ATOM 0 H ILE A 9 -5.202 -2.701 1.241 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.997 -0.363 1.178 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.618 -1.294 -1.163 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.902 -2.599 -0.777 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.432 -3.440 -0.926 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.804 -0.019 -2.240 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.452 0.832 -0.818 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.896 -0.025 -0.710 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.199 -3.485 -3.038 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.709 -2.560 -3.216 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.154 -1.706 -3.065 1.00 0.00 H new ATOM 128 N GLY A 10 -8.851 -1.825 1.929 1.00 0.00 N ATOM 129 CA GLY A 10 -9.972 -2.653 2.334 1.00 0.00 C ATOM 130 C GLY A 10 -11.234 -2.345 1.549 1.00 0.00 C ATOM 131 O GLY A 10 -11.195 -1.581 0.586 1.00 0.00 O ATOM 0 H GLY A 10 -8.884 -0.864 2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.711 -3.703 2.200 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.164 -2.505 3.397 1.00 0.00 H new ATOM 135 N PRO A 11 -12.379 -2.931 1.942 1.00 0.00 N ATOM 136 CA PRO A 11 -13.657 -2.706 1.258 1.00 0.00 C ATOM 137 C PRO A 11 -14.080 -1.241 1.296 1.00 0.00 C ATOM 138 O PRO A 11 -14.379 -0.699 2.361 1.00 0.00 O ATOM 139 CB PRO A 11 -14.652 -3.569 2.045 1.00 0.00 C ATOM 140 CG PRO A 11 -13.813 -4.557 2.782 1.00 0.00 C ATOM 141 CD PRO A 11 -12.518 -3.858 3.076 1.00 0.00 C ATOM 0 HA PRO A 11 -13.600 -2.964 0.200 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -15.242 -2.963 2.732 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.354 -4.069 1.378 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.303 -4.876 3.702 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.647 -5.452 2.183 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.552 -3.329 4.028 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.684 -4.558 3.130 1.00 0.00 H new ATOM 149 N GLY A 12 -14.100 -0.603 0.130 1.00 0.00 N ATOM 150 CA GLY A 12 -14.487 0.794 0.056 1.00 0.00 C ATOM 151 C GLY A 12 -13.624 1.681 0.933 1.00 0.00 C ATOM 152 O GLY A 12 -13.890 1.832 2.125 1.00 0.00 O ATOM 0 H GLY A 12 -13.855 -1.028 -0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.418 1.133 -0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.530 0.896 0.356 1.00 0.00 H new ATOM 156 N ARG A 13 -12.586 2.263 0.343 1.00 0.00 N ATOM 157 CA ARG A 13 -11.676 3.133 1.081 1.00 0.00 C ATOM 158 C ARG A 13 -10.707 3.836 0.130 1.00 0.00 C ATOM 159 O ARG A 13 -10.930 3.871 -1.079 1.00 0.00 O ATOM 160 CB ARG A 13 -10.910 2.325 2.134 1.00 0.00 C ATOM 161 CG ARG A 13 -10.626 0.892 1.717 1.00 0.00 C ATOM 162 CD ARG A 13 -9.800 0.838 0.441 1.00 0.00 C ATOM 163 NE ARG A 13 -10.625 0.588 -0.737 1.00 0.00 N ATOM 164 CZ ARG A 13 -10.227 0.822 -1.986 1.00 0.00 C ATOM 165 NH1 ARG A 13 -9.016 1.313 -2.221 1.00 0.00 N ATOM 166 NH2 ARG A 13 -11.040 0.565 -3.001 1.00 0.00 N ATOM 0 H ARG A 13 -12.353 2.149 -0.643 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.264 3.898 1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.966 2.826 2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -11.483 2.317 3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.095 0.377 2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.567 0.362 1.566 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.266 1.780 0.316 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.048 0.054 0.529 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.562 0.212 -0.595 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.387 1.512 -1.443 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.715 1.491 -3.179 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.971 0.188 -2.826 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.734 0.745 -3.957 1.00 0.00 H new ATOM 180 N ALA A 14 -9.638 4.405 0.682 1.00 0.00 N ATOM 181 CA ALA A 14 -8.648 5.114 -0.122 1.00 0.00 C ATOM 182 C ALA A 14 -7.496 4.202 -0.530 1.00 0.00 C ATOM 183 O ALA A 14 -7.489 3.011 -0.217 1.00 0.00 O ATOM 184 CB ALA A 14 -8.122 6.321 0.638 1.00 0.00 C ATOM 0 H ALA A 14 -9.436 4.389 1.682 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.140 5.452 -1.034 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.384 6.842 0.028 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.947 6.996 0.865 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.657 5.992 1.567 1.00 0.00 H new ATOM 190 N PHE A 15 -6.522 4.775 -1.235 1.00 0.00 N ATOM 191 CA PHE A 15 -5.358 4.025 -1.694 1.00 0.00 C ATOM 192 C PHE A 15 -4.120 4.398 -0.882 1.00 0.00 C ATOM 193 O PHE A 15 -3.653 5.535 -0.936 1.00 0.00 O ATOM 194 CB PHE A 15 -5.111 4.298 -3.180 1.00 0.00 C ATOM 195 CG PHE A 15 -4.318 3.235 -3.877 1.00 0.00 C ATOM 196 CD1 PHE A 15 -4.538 1.901 -3.605 1.00 0.00 C ATOM 197 CD2 PHE A 15 -3.350 3.578 -4.809 1.00 0.00 C ATOM 198 CE1 PHE A 15 -3.810 0.923 -4.246 1.00 0.00 C ATOM 199 CE2 PHE A 15 -2.616 2.602 -5.455 1.00 0.00 C ATOM 200 CZ PHE A 15 -2.847 1.271 -5.173 1.00 0.00 C ATOM 0 H PHE A 15 -6.518 5.760 -1.501 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.556 2.962 -1.553 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.072 4.407 -3.682 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.589 5.250 -3.281 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.289 1.620 -2.882 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.168 4.619 -5.032 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.993 -0.118 -4.023 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.864 2.880 -6.178 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.277 0.504 -5.676 1.00 0.00 H new ATOM 210 N TYR A 16 -3.597 3.436 -0.130 1.00 0.00 N ATOM 211 CA TYR A 16 -2.414 3.669 0.694 1.00 0.00 C ATOM 212 C TYR A 16 -1.171 3.060 0.056 1.00 0.00 C ATOM 213 O TYR A 16 -0.993 1.840 0.059 1.00 0.00 O ATOM 214 CB TYR A 16 -2.620 3.087 2.094 1.00 0.00 C ATOM 215 CG TYR A 16 -3.666 3.816 2.906 1.00 0.00 C ATOM 216 CD1 TYR A 16 -5.013 3.732 2.573 1.00 0.00 C ATOM 217 CD2 TYR A 16 -3.309 4.586 4.005 1.00 0.00 C ATOM 218 CE1 TYR A 16 -5.973 4.396 3.313 1.00 0.00 C ATOM 219 CE2 TYR A 16 -4.263 5.254 4.750 1.00 0.00 C ATOM 220 CZ TYR A 16 -5.592 5.155 4.400 1.00 0.00 C ATOM 221 OH TYR A 16 -6.545 5.819 5.139 1.00 0.00 O ATOM 0 H TYR A 16 -3.972 2.489 -0.073 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.266 4.746 0.772 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.907 2.039 2.004 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.672 3.112 2.632 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.314 3.138 1.722 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.268 4.664 4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.016 4.321 3.042 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.968 5.850 5.601 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.111 6.306 5.870 1.00 0.00 H new ATOM 231 N THR A 17 -0.311 3.917 -0.489 1.00 0.00 N ATOM 232 CA THR A 17 0.920 3.467 -1.129 1.00 0.00 C ATOM 233 C THR A 17 2.113 4.284 -0.649 1.00 0.00 C ATOM 234 O THR A 17 2.227 5.472 -0.949 1.00 0.00 O ATOM 235 CB THR A 17 0.799 3.568 -2.652 1.00 0.00 C ATOM 236 OG1 THR A 17 0.993 4.904 -3.082 1.00 0.00 O ATOM 237 CG2 THR A 17 -0.540 3.105 -3.182 1.00 0.00 C ATOM 0 H THR A 17 -0.445 4.928 -0.500 1.00 0.00 H new ATOM 0 HA THR A 17 1.080 2.425 -0.853 1.00 0.00 H new ATOM 0 HB THR A 17 1.572 2.908 -3.046 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.184 5.473 -2.307 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.556 3.204 -4.267 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.698 2.061 -2.911 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.333 3.716 -2.750 1.00 0.00 H new ATOM 245 N THR A 18 3.002 3.638 0.099 1.00 0.00 N ATOM 246 CA THR A 18 4.189 4.303 0.621 1.00 0.00 C ATOM 247 C THR A 18 5.440 3.475 0.348 1.00 0.00 C ATOM 248 O THR A 18 5.353 2.285 0.041 1.00 0.00 O ATOM 249 CB THR A 18 4.043 4.547 2.124 1.00 0.00 C ATOM 250 OG1 THR A 18 5.150 5.276 2.624 1.00 0.00 O ATOM 251 CG2 THR A 18 3.931 3.270 2.930 1.00 0.00 C ATOM 0 H THR A 18 2.922 2.654 0.357 1.00 0.00 H new ATOM 0 HA THR A 18 4.291 5.262 0.113 1.00 0.00 H new ATOM 0 HB THR A 18 3.117 5.110 2.236 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.037 5.423 3.586 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.830 3.515 3.987 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.056 2.709 2.602 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.826 2.666 2.781 1.00 0.00 H new ATOM 259 N GLY A 19 6.601 4.111 0.459 1.00 0.00 N ATOM 260 CA GLY A 19 7.853 3.416 0.219 1.00 0.00 C ATOM 261 C GLY A 19 8.073 2.267 1.183 1.00 0.00 C ATOM 262 O GLY A 19 7.117 1.664 1.670 1.00 0.00 O ATOM 0 H GLY A 19 6.698 5.095 0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.864 3.036 -0.803 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.679 4.122 0.305 1.00 0.00 H new