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 108:sc= 1.09 USER MOD Single : A 8 HIS : no HD1:sc= -0.239 X(o=-0.24,f=-0.056) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 8:sc= 0.188! USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 4 9.639 -4.880 1.380 1.00 0.00 N ATOM 16 CA ARG A 4 9.596 -3.501 0.903 1.00 0.00 C ATOM 17 C ARG A 4 8.229 -3.167 0.314 1.00 0.00 C ATOM 18 O ARG A 4 7.472 -4.058 -0.070 1.00 0.00 O ATOM 19 CB ARG A 4 10.691 -3.243 -0.139 1.00 0.00 C ATOM 20 CG ARG A 4 11.112 -4.480 -0.922 1.00 0.00 C ATOM 21 CD ARG A 4 9.979 -5.005 -1.791 1.00 0.00 C ATOM 22 NE ARG A 4 10.378 -5.122 -3.191 1.00 0.00 N ATOM 23 CZ ARG A 4 11.316 -5.957 -3.628 1.00 0.00 C ATOM 24 NH1 ARG A 4 11.950 -6.757 -2.780 1.00 0.00 N ATOM 25 NH2 ARG A 4 11.624 -5.994 -4.918 1.00 0.00 N ATOM 0 HA ARG A 4 9.773 -2.853 1.762 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.339 -2.486 -0.840 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.565 -2.830 0.364 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.971 -4.240 -1.549 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.431 -5.259 -0.229 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.659 -5.979 -1.422 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.121 -4.337 -1.712 1.00 0.00 H new ATOM 0 HE ARG A 4 9.909 -4.528 -3.874 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.719 -6.734 -1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.669 -7.395 -3.121 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.141 -5.382 -5.575 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.344 -6.635 -5.252 1.00 0.00 H new ATOM 39 N LYS A 5 7.923 -1.874 0.243 1.00 0.00 N ATOM 40 CA LYS A 5 6.650 -1.412 -0.303 1.00 0.00 C ATOM 41 C LYS A 5 5.483 -1.848 0.578 1.00 0.00 C ATOM 42 O LYS A 5 5.056 -3.000 0.533 1.00 0.00 O ATOM 43 CB LYS A 5 6.455 -1.945 -1.724 1.00 0.00 C ATOM 44 CG LYS A 5 5.328 -1.261 -2.481 1.00 0.00 C ATOM 45 CD LYS A 5 5.862 -0.338 -3.564 1.00 0.00 C ATOM 46 CE LYS A 5 4.957 0.868 -3.766 1.00 0.00 C ATOM 47 NZ LYS A 5 5.543 2.106 -3.179 1.00 0.00 N ATOM 0 H LYS A 5 8.541 -1.126 0.558 1.00 0.00 H new ATOM 0 HA LYS A 5 6.673 -0.323 -0.329 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.384 -1.820 -2.281 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.253 -3.015 -1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.681 -2.014 -2.930 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.715 -0.689 -1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.863 -0.002 -3.295 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.951 -0.888 -4.501 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.784 1.018 -4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.986 0.674 -3.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.896 2.905 -3.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.685 1.972 -2.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.458 2.306 -3.632 1.00 0.00 H new ATOM 61 N SER A 6 4.969 -0.916 1.378 1.00 0.00 N ATOM 62 CA SER A 6 3.849 -1.206 2.265 1.00 0.00 C ATOM 63 C SER A 6 2.520 -0.967 1.554 1.00 0.00 C ATOM 64 O SER A 6 1.965 0.131 1.609 1.00 0.00 O ATOM 65 CB SER A 6 3.930 -0.343 3.525 1.00 0.00 C ATOM 66 OG SER A 6 5.262 -0.262 4.002 1.00 0.00 O ATOM 0 H SER A 6 5.311 0.044 1.429 1.00 0.00 H new ATOM 0 HA SER A 6 3.906 -2.256 2.551 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.556 0.658 3.309 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.288 -0.763 4.299 1.00 0.00 H new ATOM 0 HG SER A 6 5.616 0.636 3.832 1.00 0.00 H new ATOM 72 N ILE A 7 2.018 -2.001 0.886 1.00 0.00 N ATOM 73 CA ILE A 7 0.755 -1.909 0.161 1.00 0.00 C ATOM 74 C ILE A 7 -0.359 -2.645 0.898 1.00 0.00 C ATOM 75 O ILE A 7 -0.242 -3.835 1.193 1.00 0.00 O ATOM 76 CB ILE A 7 0.883 -2.480 -1.265 1.00 0.00 C ATOM 77 CG1 ILE A 7 2.066 -1.834 -1.989 1.00 0.00 C ATOM 78 CG2 ILE A 7 -0.406 -2.260 -2.044 1.00 0.00 C ATOM 79 CD1 ILE A 7 1.943 -0.332 -2.127 1.00 0.00 C ATOM 0 H ILE A 7 2.468 -2.915 0.832 1.00 0.00 H new ATOM 0 HA ILE A 7 0.503 -0.850 0.097 1.00 0.00 H new ATOM 0 HB ILE A 7 1.062 -3.553 -1.196 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.983 -2.067 -1.449 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.159 -2.275 -2.981 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.298 -2.669 -3.049 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.229 -2.761 -1.534 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.615 -1.192 -2.108 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.816 0.058 -2.650 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.043 -0.091 -2.694 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.880 0.120 -1.137 1.00 0.00 H new ATOM 91 N HIS A 8 -1.440 -1.929 1.190 1.00 0.00 N ATOM 92 CA HIS A 8 -2.579 -2.513 1.891 1.00 0.00 C ATOM 93 C HIS A 8 -3.894 -2.025 1.293 1.00 0.00 C ATOM 94 O HIS A 8 -4.024 -0.857 0.924 1.00 0.00 O ATOM 95 CB HIS A 8 -2.520 -2.167 3.379 1.00 0.00 C ATOM 96 CG HIS A 8 -2.950 -3.288 4.273 1.00 0.00 C ATOM 97 ND1 HIS A 8 -3.676 -3.095 5.429 1.00 0.00 N ATOM 98 CD2 HIS A 8 -2.751 -4.624 4.175 1.00 0.00 C ATOM 99 CE1 HIS A 8 -3.905 -4.262 6.004 1.00 0.00 C ATOM 100 NE2 HIS A 8 -3.355 -5.206 5.263 1.00 0.00 N ATOM 0 H HIS A 8 -1.552 -0.943 0.952 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.529 -3.596 1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -1.501 -1.879 3.636 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.153 -1.300 3.567 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.217 -5.136 3.388 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.449 -4.417 6.924 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.375 -6.206 5.465 1.00 0.00 H new ATOM 109 N ILE A 9 -4.867 -2.924 1.200 1.00 0.00 N ATOM 110 CA ILE A 9 -6.172 -2.582 0.647 1.00 0.00 C ATOM 111 C ILE A 9 -7.295 -2.951 1.612 1.00 0.00 C ATOM 112 O ILE A 9 -7.181 -3.913 2.374 1.00 0.00 O ATOM 113 CB ILE A 9 -6.418 -3.293 -0.698 1.00 0.00 C ATOM 114 CG1 ILE A 9 -5.210 -3.116 -1.620 1.00 0.00 C ATOM 115 CG2 ILE A 9 -7.680 -2.757 -1.358 1.00 0.00 C ATOM 116 CD1 ILE A 9 -4.962 -1.680 -2.024 1.00 0.00 C ATOM 0 H ILE A 9 -4.777 -3.895 1.500 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.171 -1.504 0.487 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.555 -4.358 -0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.322 -3.502 -1.120 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.357 -3.717 -2.517 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.840 -3.269 -2.307 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.534 -2.930 -0.704 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.571 -1.687 -1.537 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.091 -1.631 -2.677 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.834 -1.295 -2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.782 -1.077 -1.134 1.00 0.00 H new ATOM 128 N GLY A 10 -8.377 -2.183 1.572 1.00 0.00 N ATOM 129 CA GLY A 10 -9.506 -2.446 2.446 1.00 0.00 C ATOM 130 C GLY A 10 -10.838 -2.241 1.748 1.00 0.00 C ATOM 131 O GLY A 10 -10.942 -1.407 0.848 1.00 0.00 O ATOM 0 H GLY A 10 -8.493 -1.383 0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.446 -3.470 2.815 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.450 -1.791 3.315 1.00 0.00 H new ATOM 135 N PRO A 11 -11.882 -2.993 2.139 1.00 0.00 N ATOM 136 CA PRO A 11 -13.213 -2.879 1.530 1.00 0.00 C ATOM 137 C PRO A 11 -13.849 -1.512 1.778 1.00 0.00 C ATOM 138 O PRO A 11 -14.809 -1.391 2.539 1.00 0.00 O ATOM 139 CB PRO A 11 -14.031 -3.982 2.218 1.00 0.00 C ATOM 140 CG PRO A 11 -13.026 -4.884 2.852 1.00 0.00 C ATOM 141 CD PRO A 11 -11.852 -4.016 3.196 1.00 0.00 C ATOM 0 HA PRO A 11 -13.168 -2.984 0.446 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -14.708 -3.563 2.963 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -14.645 -4.523 1.498 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.435 -5.359 3.744 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.734 -5.683 2.171 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.952 -3.576 4.188 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.918 -4.578 3.189 1.00 0.00 H new ATOM 149 N GLY A 12 -13.310 -0.487 1.128 1.00 0.00 N ATOM 150 CA GLY A 12 -13.839 0.855 1.293 1.00 0.00 C ATOM 151 C GLY A 12 -12.968 1.912 0.642 1.00 0.00 C ATOM 152 O GLY A 12 -12.809 3.010 1.176 1.00 0.00 O ATOM 0 H GLY A 12 -12.517 -0.560 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.840 0.901 0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -13.936 1.075 2.356 1.00 0.00 H new ATOM 156 N ARG A 13 -12.405 1.585 -0.518 1.00 0.00 N ATOM 157 CA ARG A 13 -11.547 2.515 -1.246 1.00 0.00 C ATOM 158 C ARG A 13 -10.452 3.075 -0.342 1.00 0.00 C ATOM 159 O ARG A 13 -10.161 4.272 -0.368 1.00 0.00 O ATOM 160 CB ARG A 13 -12.381 3.659 -1.826 1.00 0.00 C ATOM 161 CG ARG A 13 -13.443 3.198 -2.812 1.00 0.00 C ATOM 162 CD ARG A 13 -13.836 4.310 -3.771 1.00 0.00 C ATOM 163 NE ARG A 13 -15.034 5.020 -3.325 1.00 0.00 N ATOM 164 CZ ARG A 13 -15.019 6.040 -2.468 1.00 0.00 C ATOM 165 NH1 ARG A 13 -13.873 6.474 -1.957 1.00 0.00 N ATOM 166 NH2 ARG A 13 -16.156 6.627 -2.121 1.00 0.00 N ATOM 0 H ARG A 13 -12.528 0.681 -0.975 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.072 1.969 -2.061 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -12.864 4.196 -1.009 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -11.717 4.366 -2.324 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -13.069 2.344 -3.377 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -14.324 2.859 -2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -13.011 5.016 -3.866 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.011 3.890 -4.761 1.00 0.00 H new ATOM 0 HE ARG A 13 -15.936 4.716 -3.692 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.995 6.026 -2.220 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.870 7.256 -1.302 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.039 6.297 -2.510 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -16.147 7.408 -1.465 1.00 0.00 H new ATOM 180 N ALA A 14 -9.843 2.203 0.455 1.00 0.00 N ATOM 181 CA ALA A 14 -8.781 2.612 1.364 1.00 0.00 C ATOM 182 C ALA A 14 -7.406 2.328 0.766 1.00 0.00 C ATOM 183 O ALA A 14 -6.819 1.273 1.007 1.00 0.00 O ATOM 184 CB ALA A 14 -8.932 1.903 2.703 1.00 0.00 C ATOM 0 H ALA A 14 -10.068 1.209 0.489 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.865 3.687 1.521 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.132 2.217 3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.896 2.158 3.143 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.876 0.825 2.552 1.00 0.00 H new ATOM 190 N PHE A 15 -6.900 3.276 -0.015 1.00 0.00 N ATOM 191 CA PHE A 15 -5.594 3.128 -0.648 1.00 0.00 C ATOM 192 C PHE A 15 -4.530 3.916 0.110 1.00 0.00 C ATOM 193 O PHE A 15 -4.510 5.145 0.071 1.00 0.00 O ATOM 194 CB PHE A 15 -5.656 3.597 -2.104 1.00 0.00 C ATOM 195 CG PHE A 15 -5.056 2.619 -3.075 1.00 0.00 C ATOM 196 CD1 PHE A 15 -3.843 2.007 -2.802 1.00 0.00 C ATOM 197 CD2 PHE A 15 -5.705 2.313 -4.260 1.00 0.00 C ATOM 198 CE1 PHE A 15 -3.288 1.109 -3.694 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.156 1.415 -5.155 1.00 0.00 C ATOM 200 CZ PHE A 15 -3.947 0.812 -4.872 1.00 0.00 C ATOM 0 H PHE A 15 -7.374 4.155 -0.225 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.322 2.073 -0.625 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.696 3.775 -2.376 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -5.136 4.551 -2.193 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.325 2.234 -1.882 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.651 2.782 -4.487 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.341 0.640 -3.471 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.672 1.185 -6.075 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.517 0.109 -5.570 1.00 0.00 H new ATOM 210 N TYR A 16 -3.649 3.199 0.798 1.00 0.00 N ATOM 211 CA TYR A 16 -2.580 3.830 1.565 1.00 0.00 C ATOM 212 C TYR A 16 -1.278 3.045 1.434 1.00 0.00 C ATOM 213 O TYR A 16 -1.277 1.815 1.480 1.00 0.00 O ATOM 214 CB TYR A 16 -2.977 3.939 3.038 1.00 0.00 C ATOM 215 CG TYR A 16 -3.733 5.205 3.369 1.00 0.00 C ATOM 216 CD1 TYR A 16 -3.060 6.364 3.734 1.00 0.00 C ATOM 217 CD2 TYR A 16 -5.121 5.243 3.315 1.00 0.00 C ATOM 218 CE1 TYR A 16 -3.747 7.523 4.039 1.00 0.00 C ATOM 219 CE2 TYR A 16 -5.815 6.399 3.617 1.00 0.00 C ATOM 220 CZ TYR A 16 -5.125 7.536 3.978 1.00 0.00 C ATOM 221 OH TYR A 16 -5.813 8.688 4.280 1.00 0.00 O ATOM 0 H TYR A 16 -3.653 2.180 0.841 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.421 4.831 1.163 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.591 3.079 3.305 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.078 3.892 3.652 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.981 6.359 3.780 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.666 4.355 3.032 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.208 8.414 4.324 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.894 6.411 3.570 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.775 8.528 4.187 1.00 0.00 H new ATOM 231 N THR A 17 -0.173 3.765 1.268 1.00 0.00 N ATOM 232 CA THR A 17 1.134 3.136 1.131 1.00 0.00 C ATOM 233 C THR A 17 2.232 4.040 1.677 1.00 0.00 C ATOM 234 O THR A 17 2.328 5.210 1.305 1.00 0.00 O ATOM 235 CB THR A 17 1.414 2.799 -0.336 1.00 0.00 C ATOM 236 OG1 THR A 17 1.827 3.954 -1.046 1.00 0.00 O ATOM 237 CG2 THR A 17 0.214 2.221 -1.058 1.00 0.00 C ATOM 0 H THR A 17 -0.158 4.784 1.225 1.00 0.00 H new ATOM 0 HA THR A 17 1.127 2.213 1.711 1.00 0.00 H new ATOM 0 HB THR A 17 2.202 2.046 -0.314 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.970 4.691 -0.416 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.481 2.005 -2.092 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.099 1.301 -0.564 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.604 2.941 -1.037 1.00 0.00 H new ATOM 245 N THR A 18 3.059 3.490 2.559 1.00 0.00 N ATOM 246 CA THR A 18 4.151 4.249 3.158 1.00 0.00 C ATOM 247 C THR A 18 5.324 3.338 3.506 1.00 0.00 C ATOM 248 O THR A 18 5.266 2.125 3.297 1.00 0.00 O ATOM 249 CB THR A 18 3.667 4.976 4.412 1.00 0.00 C ATOM 250 OG1 THR A 18 3.089 4.064 5.329 1.00 0.00 O ATOM 251 CG2 THR A 18 2.639 6.050 4.124 1.00 0.00 C ATOM 0 H THR A 18 2.994 2.522 2.875 1.00 0.00 H new ATOM 0 HA THR A 18 4.490 4.984 2.428 1.00 0.00 H new ATOM 0 HB THR A 18 4.555 5.449 4.831 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.787 4.548 6.126 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.339 6.526 5.058 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.070 6.797 3.458 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.767 5.601 3.649 1.00 0.00 H new ATOM 259 N GLY A 19 6.390 3.934 4.040 1.00 0.00 N ATOM 260 CA GLY A 19 7.567 3.168 4.415 1.00 0.00 C ATOM 261 C GLY A 19 7.997 2.187 3.342 1.00 0.00 C ATOM 262 O GLY A 19 7.497 2.229 2.217 1.00 0.00 O ATOM 0 H GLY A 19 6.458 4.936 4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.389 3.853 4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.362 2.624 5.337 1.00 0.00 H new