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 Set 1.1: A 6 SER OG : rot -44:sc= 0.946 USER MOD Set 1.2: A 18 THR OG1 : rot -26:sc= 0.207 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0192 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 4 10.399 -1.780 -2.188 1.00 0.00 N ATOM 16 CA ARG A 4 9.915 -2.944 -1.455 1.00 0.00 C ATOM 17 C ARG A 4 8.438 -3.199 -1.744 1.00 0.00 C ATOM 18 O ARG A 4 7.985 -4.344 -1.739 1.00 0.00 O ATOM 19 CB ARG A 4 10.128 -2.749 0.047 1.00 0.00 C ATOM 20 CG ARG A 4 9.345 -1.581 0.624 1.00 0.00 C ATOM 21 CD ARG A 4 7.963 -2.010 1.085 1.00 0.00 C ATOM 22 NE ARG A 4 7.901 -2.183 2.535 1.00 0.00 N ATOM 23 CZ ARG A 4 7.053 -3.006 3.152 1.00 0.00 C ATOM 24 NH1 ARG A 4 6.188 -3.730 2.452 1.00 0.00 N ATOM 25 NH2 ARG A 4 7.069 -3.101 4.474 1.00 0.00 N ATOM 0 HA ARG A 4 10.483 -3.813 -1.787 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.840 -3.662 0.568 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.190 -2.594 0.238 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.893 -1.154 1.464 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.252 -0.797 -0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.230 -1.265 0.777 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.691 -2.945 0.596 1.00 0.00 H new ATOM 0 HE ARG A 4 8.546 -1.641 3.110 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.169 -3.659 1.435 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.542 -4.357 2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.729 -2.545 5.017 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.421 -3.730 4.948 1.00 0.00 H new ATOM 39 N LYS A 5 7.689 -2.129 -1.995 1.00 0.00 N ATOM 40 CA LYS A 5 6.261 -2.237 -2.286 1.00 0.00 C ATOM 41 C LYS A 5 5.479 -2.648 -1.042 1.00 0.00 C ATOM 42 O LYS A 5 5.710 -3.717 -0.475 1.00 0.00 O ATOM 43 CB LYS A 5 6.020 -3.246 -3.411 1.00 0.00 C ATOM 44 CG LYS A 5 4.920 -2.829 -4.374 1.00 0.00 C ATOM 45 CD LYS A 5 3.726 -3.769 -4.299 1.00 0.00 C ATOM 46 CE LYS A 5 2.810 -3.606 -5.502 1.00 0.00 C ATOM 47 NZ LYS A 5 2.656 -4.880 -6.259 1.00 0.00 N ATOM 0 H LYS A 5 8.048 -1.174 -2.003 1.00 0.00 H new ATOM 0 HA LYS A 5 5.909 -1.257 -2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.946 -3.385 -3.968 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.763 -4.211 -2.974 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.599 -1.813 -4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.311 -2.817 -5.391 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.076 -4.800 -4.244 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.165 -3.574 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.831 -3.261 -5.169 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.211 -2.837 -6.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.025 -4.727 -7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.587 -5.197 -6.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.249 -5.607 -5.636 1.00 0.00 H new ATOM 61 N SER A 6 4.552 -1.791 -0.624 1.00 0.00 N ATOM 62 CA SER A 6 3.733 -2.063 0.552 1.00 0.00 C ATOM 63 C SER A 6 2.308 -1.549 0.354 1.00 0.00 C ATOM 64 O SER A 6 1.954 -0.472 0.833 1.00 0.00 O ATOM 65 CB SER A 6 4.354 -1.419 1.793 1.00 0.00 C ATOM 66 OG SER A 6 4.168 -0.014 1.787 1.00 0.00 O ATOM 0 H SER A 6 4.350 -0.903 -1.082 1.00 0.00 H new ATOM 0 HA SER A 6 3.693 -3.143 0.695 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.905 -1.844 2.690 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.419 -1.648 1.831 1.00 0.00 H new ATOM 0 HG SER A 6 4.352 0.337 0.891 1.00 0.00 H new ATOM 72 N ILE A 7 1.497 -2.327 -0.354 1.00 0.00 N ATOM 73 CA ILE A 7 0.113 -1.951 -0.616 1.00 0.00 C ATOM 74 C ILE A 7 -0.828 -2.546 0.425 1.00 0.00 C ATOM 75 O ILE A 7 -0.878 -3.763 0.607 1.00 0.00 O ATOM 76 CB ILE A 7 -0.332 -2.405 -2.020 1.00 0.00 C ATOM 77 CG1 ILE A 7 0.667 -1.917 -3.072 1.00 0.00 C ATOM 78 CG2 ILE A 7 -1.734 -1.896 -2.326 1.00 0.00 C ATOM 79 CD1 ILE A 7 0.609 -0.424 -3.325 1.00 0.00 C ATOM 0 H ILE A 7 1.774 -3.222 -0.757 1.00 0.00 H new ATOM 0 HA ILE A 7 0.063 -0.864 -0.560 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.356 -3.494 -2.046 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.675 -2.183 -2.753 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.480 -2.442 -4.009 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.032 -2.226 -3.321 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.433 -2.290 -1.589 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.742 -0.807 -2.287 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.346 -0.154 -4.082 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.387 -0.153 -3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.827 0.110 -2.400 1.00 0.00 H new ATOM 91 N HIS A 8 -1.572 -1.682 1.105 1.00 0.00 N ATOM 92 CA HIS A 8 -2.514 -2.122 2.130 1.00 0.00 C ATOM 93 C HIS A 8 -3.889 -1.498 1.909 1.00 0.00 C ATOM 94 O HIS A 8 -4.273 -0.559 2.606 1.00 0.00 O ATOM 95 CB HIS A 8 -1.991 -1.757 3.521 1.00 0.00 C ATOM 96 CG HIS A 8 -0.993 -2.735 4.061 1.00 0.00 C ATOM 97 ND1 HIS A 8 -1.304 -3.677 5.020 1.00 0.00 N ATOM 98 CD2 HIS A 8 0.317 -2.916 3.771 1.00 0.00 C ATOM 99 CE1 HIS A 8 -0.227 -4.392 5.296 1.00 0.00 C ATOM 100 NE2 HIS A 8 0.769 -3.950 4.553 1.00 0.00 N ATOM 0 H HIS A 8 -1.542 -0.672 0.966 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.612 -3.205 2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -1.533 -0.769 3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.832 -1.691 4.211 1.00 0.00 H new ATOM 0 HD2 HIS A 8 0.899 -2.352 3.057 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.172 -5.201 6.009 1.00 0.00 H new ATOM 0 HE2 HIS A 8 1.721 -4.317 4.558 1.00 0.00 H new ATOM 109 N ILE A 9 -4.624 -2.029 0.939 1.00 0.00 N ATOM 110 CA ILE A 9 -5.959 -1.524 0.627 1.00 0.00 C ATOM 111 C ILE A 9 -7.021 -2.580 0.911 1.00 0.00 C ATOM 112 O ILE A 9 -6.756 -3.778 0.821 1.00 0.00 O ATOM 113 CB ILE A 9 -6.066 -1.084 -0.845 1.00 0.00 C ATOM 114 CG1 ILE A 9 -4.859 -0.227 -1.236 1.00 0.00 C ATOM 115 CG2 ILE A 9 -7.360 -0.321 -1.079 1.00 0.00 C ATOM 116 CD1 ILE A 9 -4.680 0.999 -0.368 1.00 0.00 C ATOM 0 H ILE A 9 -4.320 -2.808 0.355 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.129 -0.658 1.267 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.074 -1.975 -1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.957 -0.837 -1.179 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.967 0.086 -2.274 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.420 -0.017 -2.124 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.209 -0.961 -0.838 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.381 0.564 -0.443 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.806 1.558 -0.703 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.565 1.631 -0.443 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.540 0.693 0.669 1.00 0.00 H new ATOM 128 N GLY A 10 -8.225 -2.128 1.254 1.00 0.00 N ATOM 129 CA GLY A 10 -9.303 -3.054 1.545 1.00 0.00 C ATOM 130 C GLY A 10 -10.670 -2.486 1.208 1.00 0.00 C ATOM 131 O GLY A 10 -10.796 -1.665 0.301 1.00 0.00 O ATOM 0 H GLY A 10 -8.471 -1.141 1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.148 -3.974 0.982 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.274 -3.318 2.602 1.00 0.00 H new ATOM 135 N PRO A 11 -11.721 -2.910 1.934 1.00 0.00 N ATOM 136 CA PRO A 11 -13.088 -2.431 1.698 1.00 0.00 C ATOM 137 C PRO A 11 -13.197 -0.910 1.768 1.00 0.00 C ATOM 138 O PRO A 11 -14.148 -0.324 1.251 1.00 0.00 O ATOM 139 CB PRO A 11 -13.896 -3.074 2.831 1.00 0.00 C ATOM 140 CG PRO A 11 -13.100 -4.267 3.237 1.00 0.00 C ATOM 141 CD PRO A 11 -11.661 -3.888 3.035 1.00 0.00 C ATOM 0 HA PRO A 11 -13.439 -2.695 0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -14.027 -2.384 3.664 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -14.892 -3.359 2.494 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.293 -4.530 4.277 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.364 -5.136 2.634 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.229 -3.453 3.936 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.050 -4.752 2.773 1.00 0.00 H new ATOM 149 N GLY A 12 -12.220 -0.277 2.413 1.00 0.00 N ATOM 150 CA GLY A 12 -12.230 1.168 2.539 1.00 0.00 C ATOM 151 C GLY A 12 -12.194 1.868 1.193 1.00 0.00 C ATOM 152 O GLY A 12 -12.670 1.330 0.193 1.00 0.00 O ATOM 0 H GLY A 12 -11.423 -0.740 2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.124 1.476 3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -11.372 1.484 3.132 1.00 0.00 H new ATOM 156 N ARG A 13 -11.630 3.072 1.169 1.00 0.00 N ATOM 157 CA ARG A 13 -11.536 3.845 -0.063 1.00 0.00 C ATOM 158 C ARG A 13 -10.327 4.775 -0.034 1.00 0.00 C ATOM 159 O ARG A 13 -10.332 5.835 -0.661 1.00 0.00 O ATOM 160 CB ARG A 13 -12.814 4.658 -0.279 1.00 0.00 C ATOM 161 CG ARG A 13 -13.851 3.948 -1.135 1.00 0.00 C ATOM 162 CD ARG A 13 -15.267 4.283 -0.692 1.00 0.00 C ATOM 163 NE ARG A 13 -16.119 3.099 -0.650 1.00 0.00 N ATOM 164 CZ ARG A 13 -16.615 2.502 -1.732 1.00 0.00 C ATOM 165 NH1 ARG A 13 -16.344 2.975 -2.942 1.00 0.00 N ATOM 166 NH2 ARG A 13 -17.382 1.428 -1.604 1.00 0.00 N ATOM 0 H ARG A 13 -11.232 3.532 1.988 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.413 3.146 -0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.254 4.892 0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.556 5.607 -0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -13.719 4.233 -2.179 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -13.696 2.871 -1.076 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -15.239 4.745 0.295 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -15.697 5.016 -1.375 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.348 2.705 0.263 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -15.753 3.800 -3.047 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.727 2.514 -3.767 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.592 1.059 -0.677 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -17.762 0.971 -2.433 1.00 0.00 H new ATOM 180 N ALA A 14 -9.292 4.374 0.698 1.00 0.00 N ATOM 181 CA ALA A 14 -8.077 5.172 0.805 1.00 0.00 C ATOM 182 C ALA A 14 -6.905 4.473 0.126 1.00 0.00 C ATOM 183 O ALA A 14 -7.011 3.314 -0.278 1.00 0.00 O ATOM 184 CB ALA A 14 -7.755 5.447 2.267 1.00 0.00 C ATOM 0 H ALA A 14 -9.271 3.501 1.225 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.246 6.121 0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.845 6.044 2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.581 5.992 2.725 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.608 4.503 2.791 1.00 0.00 H new ATOM 190 N PHE A 15 -5.789 5.184 -0.001 1.00 0.00 N ATOM 191 CA PHE A 15 -4.601 4.627 -0.637 1.00 0.00 C ATOM 192 C PHE A 15 -3.353 4.907 0.194 1.00 0.00 C ATOM 193 O PHE A 15 -2.659 5.900 -0.025 1.00 0.00 O ATOM 194 CB PHE A 15 -4.429 5.201 -2.043 1.00 0.00 C ATOM 195 CG PHE A 15 -3.611 4.329 -2.952 1.00 0.00 C ATOM 196 CD1 PHE A 15 -2.292 4.032 -2.645 1.00 0.00 C ATOM 197 CD2 PHE A 15 -4.160 3.805 -4.110 1.00 0.00 C ATOM 198 CE1 PHE A 15 -1.536 3.229 -3.478 1.00 0.00 C ATOM 199 CE2 PHE A 15 -3.409 3.001 -4.946 1.00 0.00 C ATOM 200 CZ PHE A 15 -2.096 2.712 -4.631 1.00 0.00 C ATOM 0 H PHE A 15 -5.683 6.144 0.327 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.734 3.547 -0.707 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.413 5.353 -2.487 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.957 6.181 -1.971 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.850 4.433 -1.745 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.186 4.027 -4.363 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.509 3.006 -3.228 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.849 2.598 -5.846 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.508 2.084 -5.284 1.00 0.00 H new ATOM 210 N TYR A 16 -3.068 4.021 1.144 1.00 0.00 N ATOM 211 CA TYR A 16 -1.899 4.168 2.004 1.00 0.00 C ATOM 212 C TYR A 16 -0.870 3.085 1.693 1.00 0.00 C ATOM 213 O TYR A 16 -1.095 1.906 1.963 1.00 0.00 O ATOM 214 CB TYR A 16 -2.293 4.108 3.487 1.00 0.00 C ATOM 215 CG TYR A 16 -3.715 3.643 3.731 1.00 0.00 C ATOM 216 CD1 TYR A 16 -4.059 2.304 3.608 1.00 0.00 C ATOM 217 CD2 TYR A 16 -4.709 4.546 4.086 1.00 0.00 C ATOM 218 CE1 TYR A 16 -5.354 1.875 3.832 1.00 0.00 C ATOM 219 CE2 TYR A 16 -6.006 4.127 4.312 1.00 0.00 C ATOM 220 CZ TYR A 16 -6.323 2.791 4.182 1.00 0.00 C ATOM 221 OH TYR A 16 -7.614 2.369 4.406 1.00 0.00 O ATOM 0 H TYR A 16 -3.631 3.193 1.337 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.458 5.145 1.806 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.609 3.438 4.007 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.165 5.097 3.926 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.302 1.585 3.333 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.464 5.593 4.187 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.605 0.829 3.733 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.767 4.841 4.589 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.173 3.138 4.644 1.00 0.00 H new ATOM 231 N THR A 17 0.256 3.494 1.118 1.00 0.00 N ATOM 232 CA THR A 17 1.313 2.554 0.763 1.00 0.00 C ATOM 233 C THR A 17 2.683 3.220 0.828 1.00 0.00 C ATOM 234 O THR A 17 2.895 4.289 0.255 1.00 0.00 O ATOM 235 CB THR A 17 1.074 1.990 -0.639 1.00 0.00 C ATOM 236 OG1 THR A 17 1.510 2.907 -1.628 1.00 0.00 O ATOM 237 CG2 THR A 17 -0.382 1.676 -0.919 1.00 0.00 C ATOM 0 H THR A 17 0.460 4.467 0.888 1.00 0.00 H new ATOM 0 HA THR A 17 1.293 1.738 1.485 1.00 0.00 H new ATOM 0 HB THR A 17 1.644 1.062 -0.678 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.351 2.529 -2.518 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.481 1.280 -1.930 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.739 0.936 -0.203 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.975 2.586 -0.826 1.00 0.00 H new ATOM 245 N THR A 18 3.614 2.576 1.526 1.00 0.00 N ATOM 246 CA THR A 18 4.967 3.098 1.663 1.00 0.00 C ATOM 247 C THR A 18 5.969 2.180 0.972 1.00 0.00 C ATOM 248 O THR A 18 5.587 1.284 0.220 1.00 0.00 O ATOM 249 CB THR A 18 5.330 3.254 3.141 1.00 0.00 C ATOM 250 OG1 THR A 18 5.527 1.987 3.746 1.00 0.00 O ATOM 251 CG2 THR A 18 4.275 3.985 3.943 1.00 0.00 C ATOM 0 H THR A 18 3.454 1.690 2.006 1.00 0.00 H new ATOM 0 HA THR A 18 5.006 4.077 1.185 1.00 0.00 H new ATOM 0 HB THR A 18 6.246 3.844 3.152 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.016 1.308 3.257 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.596 4.061 4.982 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.134 4.985 3.533 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.335 3.436 3.893 1.00 0.00 H new ATOM 259 N GLY A 19 7.254 2.407 1.230 1.00 0.00 N ATOM 260 CA GLY A 19 8.284 1.588 0.622 1.00 0.00 C ATOM 261 C GLY A 19 9.676 1.948 1.102 1.00 0.00 C ATOM 262 O GLY A 19 9.837 2.750 2.020 1.00 0.00 O ATOM 0 H GLY A 19 7.598 3.142 1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.087 0.539 0.845 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.238 1.698 -0.461 1.00 0.00 H new