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 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -3:sc= 1.08 USER MOD Single : A 18 THR OG1 : rot 33:sc= 0.551 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 4 10.498 -2.916 1.625 1.00 0.00 N ATOM 16 CA ARG A 4 9.593 -3.457 0.626 1.00 0.00 C ATOM 17 C ARG A 4 8.339 -2.601 0.485 1.00 0.00 C ATOM 18 O ARG A 4 7.832 -2.058 1.466 1.00 0.00 O ATOM 19 CB ARG A 4 9.217 -4.882 1.027 1.00 0.00 C ATOM 20 CG ARG A 4 10.120 -5.946 0.423 1.00 0.00 C ATOM 21 CD ARG A 4 11.225 -6.349 1.389 1.00 0.00 C ATOM 22 NE ARG A 4 12.551 -6.014 0.871 1.00 0.00 N ATOM 23 CZ ARG A 4 13.679 -6.577 1.299 1.00 0.00 C ATOM 24 NH1 ARG A 4 13.648 -7.501 2.250 1.00 0.00 N ATOM 25 NH2 ARG A 4 14.839 -6.215 0.771 1.00 0.00 N ATOM 0 HA ARG A 4 10.095 -3.458 -0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.249 -4.965 2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.188 -5.076 0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.527 -6.822 0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.561 -5.570 -0.500 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.072 -5.849 2.345 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.169 -7.421 1.578 1.00 0.00 H new ATOM 0 HE ARG A 4 12.615 -5.307 0.138 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.757 -7.784 2.657 1.00 0.00 H new ATOM 0 HH12 ARG A 4 14.515 -7.929 2.574 1.00 0.00 H new ATOM 0 HH21 ARG A 4 14.867 -5.506 0.038 1.00 0.00 H new ATOM 0 HH22 ARG A 4 15.704 -6.645 1.098 1.00 0.00 H new ATOM 39 N LYS A 5 7.841 -2.488 -0.741 1.00 0.00 N ATOM 40 CA LYS A 5 6.643 -1.700 -1.011 1.00 0.00 C ATOM 41 C LYS A 5 5.463 -2.204 -0.184 1.00 0.00 C ATOM 42 O LYS A 5 5.027 -3.345 -0.337 1.00 0.00 O ATOM 43 CB LYS A 5 6.299 -1.754 -2.502 1.00 0.00 C ATOM 44 CG LYS A 5 5.016 -1.021 -2.862 1.00 0.00 C ATOM 45 CD LYS A 5 5.143 0.474 -2.621 1.00 0.00 C ATOM 46 CE LYS A 5 5.881 1.163 -3.760 1.00 0.00 C ATOM 47 NZ LYS A 5 5.201 2.418 -4.180 1.00 0.00 N ATOM 0 H LYS A 5 8.248 -2.932 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 5 6.845 -0.667 -0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.124 -1.325 -3.071 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.209 -2.797 -2.807 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.773 -1.203 -3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.191 -1.417 -2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.151 0.911 -2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.673 0.649 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.901 1.389 -3.448 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.951 0.485 -4.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.734 2.858 -4.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.236 2.199 -4.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.157 3.075 -3.375 1.00 0.00 H new ATOM 61 N SER A 6 4.951 -1.345 0.691 1.00 0.00 N ATOM 62 CA SER A 6 3.821 -1.703 1.541 1.00 0.00 C ATOM 63 C SER A 6 2.526 -1.098 1.005 1.00 0.00 C ATOM 64 O SER A 6 2.427 0.115 0.818 1.00 0.00 O ATOM 65 CB SER A 6 4.066 -1.231 2.976 1.00 0.00 C ATOM 66 OG SER A 6 4.364 -2.324 3.828 1.00 0.00 O ATOM 0 H SER A 6 5.300 -0.397 0.830 1.00 0.00 H new ATOM 0 HA SER A 6 3.722 -2.789 1.537 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.890 -0.518 2.992 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.184 -0.707 3.346 1.00 0.00 H new ATOM 0 HG SER A 6 4.518 -1.996 4.739 1.00 0.00 H new ATOM 72 N ILE A 7 1.538 -1.951 0.759 1.00 0.00 N ATOM 73 CA ILE A 7 0.250 -1.500 0.244 1.00 0.00 C ATOM 74 C ILE A 7 -0.903 -2.108 1.036 1.00 0.00 C ATOM 75 O ILE A 7 -0.893 -3.299 1.351 1.00 0.00 O ATOM 76 CB ILE A 7 0.085 -1.857 -1.247 1.00 0.00 C ATOM 77 CG1 ILE A 7 1.263 -1.308 -2.059 1.00 0.00 C ATOM 78 CG2 ILE A 7 -1.233 -1.317 -1.785 1.00 0.00 C ATOM 79 CD1 ILE A 7 1.294 0.203 -2.138 1.00 0.00 C ATOM 0 H ILE A 7 1.604 -2.958 0.908 1.00 0.00 H new ATOM 0 HA ILE A 7 0.227 -0.416 0.353 1.00 0.00 H new ATOM 0 HB ILE A 7 0.073 -2.943 -1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.194 -1.659 -1.615 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.218 -1.715 -3.069 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.331 -1.579 -2.838 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.060 -1.752 -1.224 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.253 -0.232 -1.678 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.154 0.519 -2.728 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.379 0.562 -2.610 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.371 0.618 -1.133 1.00 0.00 H new ATOM 91 N HIS A 8 -1.893 -1.282 1.352 1.00 0.00 N ATOM 92 CA HIS A 8 -3.057 -1.735 2.107 1.00 0.00 C ATOM 93 C HIS A 8 -4.324 -1.628 1.266 1.00 0.00 C ATOM 94 O HIS A 8 -4.767 -0.528 0.930 1.00 0.00 O ATOM 95 CB HIS A 8 -3.210 -0.917 3.389 1.00 0.00 C ATOM 96 CG HIS A 8 -2.145 -1.195 4.407 1.00 0.00 C ATOM 97 ND1 HIS A 8 -2.327 -2.053 5.471 1.00 0.00 N ATOM 98 CD2 HIS A 8 -0.881 -0.725 4.517 1.00 0.00 C ATOM 99 CE1 HIS A 8 -1.221 -2.097 6.192 1.00 0.00 C ATOM 100 NE2 HIS A 8 -0.328 -1.301 5.634 1.00 0.00 N ATOM 0 H HIS A 8 -1.914 -0.294 1.098 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.904 -2.782 2.370 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.193 0.144 3.138 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.185 -1.125 3.829 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.397 -0.027 3.850 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.073 -2.684 7.086 1.00 0.00 H new ATOM 0 HE2 HIS A 8 0.619 -1.140 5.977 1.00 0.00 H new ATOM 109 N ILE A 9 -4.905 -2.776 0.929 1.00 0.00 N ATOM 110 CA ILE A 9 -6.122 -2.809 0.125 1.00 0.00 C ATOM 111 C ILE A 9 -7.148 -3.769 0.717 1.00 0.00 C ATOM 112 O ILE A 9 -6.790 -4.790 1.305 1.00 0.00 O ATOM 113 CB ILE A 9 -5.824 -3.228 -1.327 1.00 0.00 C ATOM 114 CG1 ILE A 9 -4.639 -2.432 -1.878 1.00 0.00 C ATOM 115 CG2 ILE A 9 -7.054 -3.031 -2.201 1.00 0.00 C ATOM 116 CD1 ILE A 9 -4.875 -0.937 -1.905 1.00 0.00 C ATOM 0 H ILE A 9 -4.553 -3.694 1.200 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.530 -1.798 0.129 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.563 -4.286 -1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.758 -2.642 -1.272 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.420 -2.775 -2.889 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.826 -3.332 -3.223 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.874 -3.639 -1.818 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.345 -1.981 -2.188 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.994 -0.437 -2.307 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.737 -0.716 -2.535 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.064 -0.580 -0.893 1.00 0.00 H new ATOM 128 N GLY A 10 -8.425 -3.436 0.560 1.00 0.00 N ATOM 129 CA GLY A 10 -9.481 -4.280 1.086 1.00 0.00 C ATOM 130 C GLY A 10 -10.710 -4.301 0.191 1.00 0.00 C ATOM 131 O GLY A 10 -10.690 -4.921 -0.872 1.00 0.00 O ATOM 0 H GLY A 10 -8.747 -2.597 0.078 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.105 -5.296 1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.764 -3.927 2.078 1.00 0.00 H new ATOM 135 N PRO A 11 -11.803 -3.630 0.595 1.00 0.00 N ATOM 136 CA PRO A 11 -13.038 -3.589 -0.193 1.00 0.00 C ATOM 137 C PRO A 11 -12.921 -2.685 -1.414 1.00 0.00 C ATOM 138 O PRO A 11 -13.630 -2.865 -2.405 1.00 0.00 O ATOM 139 CB PRO A 11 -14.064 -3.028 0.791 1.00 0.00 C ATOM 140 CG PRO A 11 -13.265 -2.188 1.726 1.00 0.00 C ATOM 141 CD PRO A 11 -11.924 -2.862 1.850 1.00 0.00 C ATOM 0 HA PRO A 11 -13.299 -4.569 -0.593 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -14.824 -2.438 0.278 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -14.584 -3.826 1.321 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.157 -1.173 1.343 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.754 -2.112 2.697 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.118 -2.135 1.954 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.882 -3.512 2.724 1.00 0.00 H new ATOM 149 N GLY A 12 -12.024 -1.708 -1.334 1.00 0.00 N ATOM 150 CA GLY A 12 -11.830 -0.786 -2.439 1.00 0.00 C ATOM 151 C GLY A 12 -12.070 0.657 -2.039 1.00 0.00 C ATOM 152 O GLY A 12 -12.642 1.434 -2.802 1.00 0.00 O ATOM 0 H GLY A 12 -11.428 -1.538 -0.524 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.814 -0.890 -2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -12.505 -1.051 -3.253 1.00 0.00 H new ATOM 156 N ARG A 13 -11.633 1.016 -0.835 1.00 0.00 N ATOM 157 CA ARG A 13 -11.805 2.373 -0.333 1.00 0.00 C ATOM 158 C ARG A 13 -10.470 2.960 0.118 1.00 0.00 C ATOM 159 O ARG A 13 -10.151 4.110 -0.187 1.00 0.00 O ATOM 160 CB ARG A 13 -12.803 2.387 0.827 1.00 0.00 C ATOM 161 CG ARG A 13 -13.917 3.408 0.659 1.00 0.00 C ATOM 162 CD ARG A 13 -14.493 3.836 2.001 1.00 0.00 C ATOM 163 NE ARG A 13 -14.319 5.266 2.238 1.00 0.00 N ATOM 164 CZ ARG A 13 -15.023 5.961 3.130 1.00 0.00 C ATOM 165 NH1 ARG A 13 -15.948 5.360 3.870 1.00 0.00 N ATOM 166 NH2 ARG A 13 -14.802 7.259 3.282 1.00 0.00 N ATOM 0 H ARG A 13 -11.157 0.385 -0.190 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.195 2.988 -1.144 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.243 1.395 0.929 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.268 2.595 1.753 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -13.534 4.282 0.132 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -14.709 2.985 0.041 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -15.554 3.589 2.036 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.008 3.274 2.800 1.00 0.00 H new ATOM 0 HE ARG A 13 -13.617 5.762 1.688 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -16.122 4.361 3.757 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.484 5.897 4.552 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.093 7.725 2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.341 7.792 3.965 1.00 0.00 H new ATOM 180 N ALA A 14 -9.693 2.163 0.844 1.00 0.00 N ATOM 181 CA ALA A 14 -8.394 2.602 1.336 1.00 0.00 C ATOM 182 C ALA A 14 -7.292 2.282 0.331 1.00 0.00 C ATOM 183 O ALA A 14 -6.985 1.116 0.080 1.00 0.00 O ATOM 184 CB ALA A 14 -8.091 1.954 2.678 1.00 0.00 C ATOM 0 H ALA A 14 -9.942 1.209 1.104 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.429 3.683 1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.117 2.291 3.033 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.858 2.236 3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.080 0.870 2.564 1.00 0.00 H new ATOM 190 N PHE A 15 -6.700 3.325 -0.242 1.00 0.00 N ATOM 191 CA PHE A 15 -5.634 3.154 -1.221 1.00 0.00 C ATOM 192 C PHE A 15 -4.387 3.932 -0.808 1.00 0.00 C ATOM 193 O PHE A 15 -4.230 5.103 -1.156 1.00 0.00 O ATOM 194 CB PHE A 15 -6.104 3.614 -2.603 1.00 0.00 C ATOM 195 CG PHE A 15 -5.862 2.601 -3.686 1.00 0.00 C ATOM 196 CD1 PHE A 15 -4.600 2.062 -3.879 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.897 2.189 -4.510 1.00 0.00 C ATOM 198 CE1 PHE A 15 -4.374 1.132 -4.874 1.00 0.00 C ATOM 199 CE2 PHE A 15 -6.677 1.257 -5.507 1.00 0.00 C ATOM 200 CZ PHE A 15 -5.413 0.728 -5.690 1.00 0.00 C ATOM 0 H PHE A 15 -6.941 4.296 -0.045 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.381 2.095 -1.266 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.169 3.840 -2.559 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -5.592 4.541 -2.862 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.784 2.373 -3.244 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.886 2.600 -4.372 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.385 0.720 -5.014 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.492 0.942 -6.142 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.238 0.001 -6.469 1.00 0.00 H new ATOM 210 N TYR A 16 -3.504 3.274 -0.066 1.00 0.00 N ATOM 211 CA TYR A 16 -2.272 3.901 0.396 1.00 0.00 C ATOM 212 C TYR A 16 -1.055 3.260 -0.263 1.00 0.00 C ATOM 213 O TYR A 16 -0.844 2.051 -0.155 1.00 0.00 O ATOM 214 CB TYR A 16 -2.159 3.793 1.916 1.00 0.00 C ATOM 215 CG TYR A 16 -2.966 4.837 2.658 1.00 0.00 C ATOM 216 CD1 TYR A 16 -2.490 6.135 2.806 1.00 0.00 C ATOM 217 CD2 TYR A 16 -4.201 4.523 3.209 1.00 0.00 C ATOM 218 CE1 TYR A 16 -3.224 7.089 3.484 1.00 0.00 C ATOM 219 CE2 TYR A 16 -4.942 5.474 3.887 1.00 0.00 C ATOM 220 CZ TYR A 16 -4.449 6.755 4.022 1.00 0.00 C ATOM 221 OH TYR A 16 -5.182 7.703 4.697 1.00 0.00 O ATOM 0 H TYR A 16 -3.619 2.304 0.229 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.302 4.954 0.115 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.489 2.802 2.227 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.111 3.885 2.202 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.532 6.401 2.385 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.589 3.520 3.107 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.840 8.093 3.592 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.902 5.215 4.309 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.020 7.305 5.012 1.00 0.00 H new ATOM 231 N THR A 17 -0.258 4.078 -0.945 1.00 0.00 N ATOM 232 CA THR A 17 0.939 3.591 -1.621 1.00 0.00 C ATOM 233 C THR A 17 2.177 4.350 -1.153 1.00 0.00 C ATOM 234 O THR A 17 2.394 5.501 -1.533 1.00 0.00 O ATOM 235 CB THR A 17 0.789 3.724 -3.139 1.00 0.00 C ATOM 236 OG1 THR A 17 1.020 5.058 -3.552 1.00 0.00 O ATOM 237 CG2 THR A 17 -0.580 3.316 -3.643 1.00 0.00 C ATOM 0 H THR A 17 -0.420 5.080 -1.044 1.00 0.00 H new ATOM 0 HA THR A 17 1.062 2.538 -1.367 1.00 0.00 H new ATOM 0 HB THR A 17 1.531 3.047 -3.563 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.181 5.621 -2.766 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.619 3.434 -4.726 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.767 2.274 -3.385 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.340 3.946 -3.182 1.00 0.00 H new ATOM 245 N THR A 18 2.989 3.695 -0.329 1.00 0.00 N ATOM 246 CA THR A 18 4.205 4.305 0.190 1.00 0.00 C ATOM 247 C THR A 18 5.270 3.246 0.456 1.00 0.00 C ATOM 248 O THR A 18 5.065 2.329 1.249 1.00 0.00 O ATOM 249 CB THR A 18 3.907 5.079 1.475 1.00 0.00 C ATOM 250 OG1 THR A 18 3.484 4.201 2.503 1.00 0.00 O ATOM 251 CG2 THR A 18 2.836 6.134 1.303 1.00 0.00 C ATOM 0 H THR A 18 2.825 2.741 -0.007 1.00 0.00 H new ATOM 0 HA THR A 18 4.584 4.998 -0.561 1.00 0.00 H new ATOM 0 HB THR A 18 4.842 5.573 1.738 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.932 3.336 2.399 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.673 6.645 2.252 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.154 6.856 0.551 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.908 5.661 0.982 1.00 0.00 H new ATOM 259 N GLY A 19 6.410 3.380 -0.214 1.00 0.00 N ATOM 260 CA GLY A 19 7.491 2.428 -0.038 1.00 0.00 C ATOM 261 C GLY A 19 7.958 2.338 1.401 1.00 0.00 C ATOM 262 O GLY A 19 8.032 3.348 2.100 1.00 0.00 O ATOM 0 H GLY A 19 6.604 4.131 -0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.162 1.444 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.330 2.715 -0.671 1.00 0.00 H new