USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 129 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 1 ARG N :NH3+ -154:sc= 0.0175 (180deg=-0.6) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 150:sc= -1.87 USER MOD Single : A 18 LYS NZ :NH3+ 166:sc=-0.00178 (180deg=-0.198) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.297 1.593 -0.504 1.00 0.00 N ATOM 2 CA ARG A 1 -5.477 0.136 -0.758 1.00 0.00 C ATOM 3 C ARG A 1 -4.824 -0.659 0.368 1.00 0.00 C ATOM 4 O ARG A 1 -4.642 -0.150 1.474 1.00 0.00 O ATOM 5 CB ARG A 1 -4.833 -0.229 -2.097 1.00 0.00 C ATOM 6 CG ARG A 1 -5.237 0.799 -3.156 1.00 0.00 C ATOM 7 CD ARG A 1 -4.866 0.276 -4.545 1.00 0.00 C ATOM 8 NE ARG A 1 -5.747 -0.822 -4.924 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.836 -1.227 -6.187 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.631 -2.212 -6.503 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.126 -0.639 -7.112 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.062 2.123 -0.968 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.323 1.773 0.520 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.380 1.901 -0.887 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.540 -0.103 -0.795 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.748 -0.255 -1.996 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.148 -1.226 -2.404 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.309 0.990 -3.102 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.735 1.748 -2.967 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.941 1.081 -5.276 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.830 -0.062 -4.549 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.305 -1.287 -4.208 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.185 -2.672 -5.781 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.699 -2.522 -7.472 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.504 0.130 -6.865 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.194 -0.949 -8.081 1.00 0.00 H new ATOM 27 N ALA A 2 -4.476 -1.911 0.079 1.00 0.00 N ATOM 28 CA ALA A 2 -3.843 -2.776 1.073 1.00 0.00 C ATOM 29 C ALA A 2 -2.408 -3.076 0.682 1.00 0.00 C ATOM 30 O ALA A 2 -1.690 -3.793 1.379 1.00 0.00 O ATOM 31 CB ALA A 2 -4.629 -4.080 1.219 1.00 0.00 C ATOM 0 H ALA A 2 -4.621 -2.348 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.842 -2.255 2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.146 -4.714 1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.647 -3.857 1.538 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.654 -4.599 0.261 1.00 0.00 H new ATOM 37 N ILE A 3 -2.009 -2.517 -0.441 1.00 0.00 N ATOM 38 CA ILE A 3 -0.655 -2.708 -0.954 1.00 0.00 C ATOM 39 C ILE A 3 0.297 -1.707 -0.319 1.00 0.00 C ATOM 40 O ILE A 3 1.460 -1.593 -0.707 1.00 0.00 O ATOM 41 CB ILE A 3 -0.642 -2.563 -2.481 1.00 0.00 C ATOM 42 CG1 ILE A 3 0.653 -3.157 -3.048 1.00 0.00 C ATOM 43 CG2 ILE A 3 -0.728 -1.082 -2.860 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.512 -3.330 -4.561 1.00 0.00 C ATOM 0 H ILE A 3 -2.600 -1.923 -1.023 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.322 -3.713 -0.696 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.498 -3.096 -2.896 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.495 -2.503 -2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.861 -4.118 -2.579 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.718 -0.983 -3.945 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.651 -0.658 -2.465 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.125 -0.549 -2.440 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.432 -3.752 -4.966 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.320 -4.001 -4.775 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.324 -2.360 -5.022 1.00 0.00 H new ATOM 56 N GLY A 4 -0.216 -0.989 0.661 1.00 0.00 N ATOM 57 CA GLY A 4 0.574 0.013 1.368 1.00 0.00 C ATOM 58 C GLY A 4 1.912 -0.566 1.815 1.00 0.00 C ATOM 59 O GLY A 4 1.988 -1.714 2.252 1.00 0.00 O ATOM 0 H GLY A 4 -1.177 -1.077 0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.743 0.872 0.719 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.021 0.373 2.236 1.00 0.00 H new ATOM 63 N GLY A 5 2.965 0.237 1.703 1.00 0.00 N ATOM 64 CA GLY A 5 4.297 -0.206 2.099 1.00 0.00 C ATOM 65 C GLY A 5 5.248 0.978 2.236 1.00 0.00 C ATOM 66 O GLY A 5 5.600 1.377 3.346 1.00 0.00 O ATOM 0 H GLY A 5 2.923 1.191 1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.239 -0.742 3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.686 -0.906 1.360 1.00 0.00 H new ATOM 70 N GLY A 6 5.659 1.536 1.102 1.00 0.00 N ATOM 71 CA GLY A 6 6.569 2.675 1.108 1.00 0.00 C ATOM 72 C GLY A 6 8.004 2.224 1.361 1.00 0.00 C ATOM 73 O GLY A 6 8.535 2.398 2.458 1.00 0.00 O ATOM 0 H GLY A 6 5.379 1.221 0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.511 3.197 0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.265 3.384 1.878 1.00 0.00 H new ATOM 77 N LEU A 7 8.625 1.645 0.339 1.00 0.00 N ATOM 78 CA LEU A 7 10.000 1.172 0.461 1.00 0.00 C ATOM 79 C LEU A 7 10.909 2.297 0.953 1.00 0.00 C ATOM 80 O LEU A 7 11.982 2.044 1.500 1.00 0.00 O ATOM 81 CB LEU A 7 10.497 0.657 -0.901 1.00 0.00 C ATOM 82 CG LEU A 7 10.687 -0.868 -0.865 1.00 0.00 C ATOM 83 CD1 LEU A 7 11.778 -1.240 0.152 1.00 0.00 C ATOM 84 CD2 LEU A 7 9.362 -1.549 -0.484 1.00 0.00 C ATOM 0 H LEU A 7 8.202 1.492 -0.577 1.00 0.00 H new ATOM 0 HA LEU A 7 10.027 0.358 1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.781 0.922 -1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.440 1.141 -1.157 1.00 0.00 H new ATOM 0 HG LEU A 7 10.994 -1.211 -1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.905 -2.322 0.170 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.718 -0.769 -0.135 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.485 -0.893 1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.502 -2.630 -0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.044 -1.202 0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.599 -1.298 -1.221 1.00 0.00 H new ATOM 96 N SER A 8 10.472 3.537 0.754 1.00 0.00 N ATOM 97 CA SER A 8 11.259 4.689 1.182 1.00 0.00 C ATOM 98 C SER A 8 11.139 4.893 2.688 1.00 0.00 C ATOM 99 O SER A 8 12.082 5.342 3.340 1.00 0.00 O ATOM 100 CB SER A 8 10.782 5.947 0.455 1.00 0.00 C ATOM 101 OG SER A 8 10.837 5.728 -0.949 1.00 0.00 O ATOM 0 H SER A 8 9.587 3.769 0.304 1.00 0.00 H new ATOM 0 HA SER A 8 12.304 4.501 0.936 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.764 6.191 0.757 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.408 6.797 0.727 1.00 0.00 H new ATOM 0 HG SER A 8 10.530 6.532 -1.418 1.00 0.00 H new ATOM 107 N SER A 9 9.979 4.552 3.239 1.00 0.00 N ATOM 108 CA SER A 9 9.756 4.696 4.672 1.00 0.00 C ATOM 109 C SER A 9 10.464 3.574 5.417 1.00 0.00 C ATOM 110 O SER A 9 10.612 3.615 6.639 1.00 0.00 O ATOM 111 CB SER A 9 8.259 4.653 4.979 1.00 0.00 C ATOM 112 OG SER A 9 7.611 5.726 4.309 1.00 0.00 O ATOM 0 H SER A 9 9.185 4.177 2.720 1.00 0.00 H new ATOM 0 HA SER A 9 10.157 5.656 4.997 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.837 3.701 4.657 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.094 4.728 6.054 1.00 0.00 H new ATOM 0 HG SER A 9 6.651 5.700 4.502 1.00 0.00 H new ATOM 118 N VAL A 10 10.897 2.571 4.664 1.00 0.00 N ATOM 119 CA VAL A 10 11.591 1.430 5.241 1.00 0.00 C ATOM 120 C VAL A 10 12.861 1.884 5.957 1.00 0.00 C ATOM 121 O VAL A 10 13.316 3.013 5.776 1.00 0.00 O ATOM 122 CB VAL A 10 11.936 0.430 4.129 1.00 0.00 C ATOM 123 CG1 VAL A 10 13.288 0.785 3.502 1.00 0.00 C ATOM 124 CG2 VAL A 10 12.002 -0.983 4.710 1.00 0.00 C ATOM 0 H VAL A 10 10.779 2.526 3.652 1.00 0.00 H new ATOM 0 HA VAL A 10 10.942 0.948 5.972 1.00 0.00 H new ATOM 0 HB VAL A 10 11.163 0.475 3.362 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.523 0.069 2.714 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.240 1.788 3.078 1.00 0.00 H new ATOM 0 HG13 VAL A 10 14.064 0.751 4.267 1.00 0.00 H new ATOM 0 HG21 VAL A 10 12.247 -1.691 3.918 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.769 -1.023 5.483 1.00 0.00 H new ATOM 0 HG23 VAL A 10 11.036 -1.244 5.144 1.00 0.00 H new ATOM 134 N GLY A 11 13.429 0.995 6.767 1.00 0.00 N ATOM 135 CA GLY A 11 14.649 1.313 7.506 1.00 0.00 C ATOM 136 C GLY A 11 15.664 0.181 7.389 1.00 0.00 C ATOM 137 O GLY A 11 15.616 -0.615 6.452 1.00 0.00 O ATOM 0 H GLY A 11 13.068 0.055 6.928 1.00 0.00 H new ATOM 0 HA2 GLY A 11 15.082 2.237 7.122 1.00 0.00 H new ATOM 0 HA3 GLY A 11 14.409 1.486 8.555 1.00 0.00 H new ATOM 141 N GLY A 12 16.582 0.116 8.349 1.00 0.00 N ATOM 142 CA GLY A 12 17.605 -0.924 8.345 1.00 0.00 C ATOM 143 C GLY A 12 18.766 -0.546 7.431 1.00 0.00 C ATOM 144 O GLY A 12 19.826 -1.171 7.468 1.00 0.00 O ATOM 0 H GLY A 12 16.639 0.766 9.133 1.00 0.00 H new ATOM 0 HA2 GLY A 12 17.972 -1.081 9.359 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.169 -1.867 8.014 1.00 0.00 H new ATOM 148 N GLY A 13 18.560 0.480 6.611 1.00 0.00 N ATOM 149 CA GLY A 13 19.599 0.932 5.690 1.00 0.00 C ATOM 150 C GLY A 13 19.383 0.352 4.296 1.00 0.00 C ATOM 151 O GLY A 13 19.609 -0.836 4.066 1.00 0.00 O ATOM 0 H GLY A 13 17.690 1.011 6.565 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.597 2.021 5.639 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.578 0.633 6.065 1.00 0.00 H new ATOM 155 N SER A 14 18.945 1.199 3.368 1.00 0.00 N ATOM 156 CA SER A 14 18.703 0.760 1.996 1.00 0.00 C ATOM 157 C SER A 14 19.938 0.990 1.133 1.00 0.00 C ATOM 158 O SER A 14 20.510 0.047 0.585 1.00 0.00 O ATOM 159 CB SER A 14 17.517 1.525 1.406 1.00 0.00 C ATOM 160 OG SER A 14 17.233 1.020 0.108 1.00 0.00 O ATOM 0 H SER A 14 18.752 2.186 3.539 1.00 0.00 H new ATOM 0 HA SER A 14 18.478 -0.306 2.010 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.644 1.418 2.050 1.00 0.00 H new ATOM 0 HB3 SER A 14 17.746 2.589 1.353 1.00 0.00 H new ATOM 0 HG SER A 14 16.472 1.506 -0.273 1.00 0.00 H new ATOM 166 N SER A 15 20.341 2.248 1.017 1.00 0.00 N ATOM 167 CA SER A 15 21.510 2.596 0.216 1.00 0.00 C ATOM 168 C SER A 15 22.788 2.218 0.943 1.00 0.00 C ATOM 169 O SER A 15 23.894 2.477 0.470 1.00 0.00 O ATOM 170 CB SER A 15 21.511 4.091 -0.104 1.00 0.00 C ATOM 171 OG SER A 15 20.314 4.425 -0.794 1.00 0.00 O ATOM 0 H SER A 15 19.880 3.041 1.464 1.00 0.00 H new ATOM 0 HA SER A 15 21.463 2.036 -0.718 1.00 0.00 H new ATOM 0 HB2 SER A 15 21.588 4.671 0.815 1.00 0.00 H new ATOM 0 HB3 SER A 15 22.378 4.343 -0.714 1.00 0.00 H new ATOM 0 HG SER A 15 20.311 5.383 -0.999 1.00 0.00 H new ATOM 177 N THR A 16 22.614 1.604 2.095 1.00 0.00 N ATOM 178 CA THR A 16 23.746 1.176 2.909 1.00 0.00 C ATOM 179 C THR A 16 24.466 0.004 2.249 1.00 0.00 C ATOM 180 O THR A 16 25.540 -0.406 2.690 1.00 0.00 O ATOM 181 CB THR A 16 23.262 0.764 4.303 1.00 0.00 C ATOM 182 OG1 THR A 16 22.073 -0.003 4.181 1.00 0.00 O ATOM 183 CG2 THR A 16 22.981 2.014 5.140 1.00 0.00 C ATOM 0 H THR A 16 21.701 1.387 2.494 1.00 0.00 H new ATOM 0 HA THR A 16 24.442 2.010 3.000 1.00 0.00 H new ATOM 0 HB THR A 16 24.032 0.168 4.793 1.00 0.00 H new ATOM 0 HG1 THR A 16 22.019 -0.643 4.921 1.00 0.00 H new ATOM 0 HG21 THR A 16 22.637 1.718 6.131 1.00 0.00 H new ATOM 0 HG22 THR A 16 23.894 2.602 5.233 1.00 0.00 H new ATOM 0 HG23 THR A 16 22.212 2.613 4.653 1.00 0.00 H new ATOM 191 N ILE A 17 23.867 -0.530 1.189 1.00 0.00 N ATOM 192 CA ILE A 17 24.459 -1.655 0.473 1.00 0.00 C ATOM 193 C ILE A 17 25.552 -1.170 -0.477 1.00 0.00 C ATOM 194 O ILE A 17 26.399 -1.948 -0.916 1.00 0.00 O ATOM 195 CB ILE A 17 23.372 -2.400 -0.315 1.00 0.00 C ATOM 196 CG1 ILE A 17 23.883 -3.790 -0.725 1.00 0.00 C ATOM 197 CG2 ILE A 17 23.006 -1.600 -1.570 1.00 0.00 C ATOM 198 CD1 ILE A 17 23.615 -4.796 0.399 1.00 0.00 C ATOM 0 H ILE A 17 22.978 -0.205 0.809 1.00 0.00 H new ATOM 0 HA ILE A 17 24.907 -2.334 1.198 1.00 0.00 H new ATOM 0 HB ILE A 17 22.490 -2.513 0.315 1.00 0.00 H new ATOM 0 HG12 ILE A 17 23.388 -4.114 -1.640 1.00 0.00 H new ATOM 0 HG13 ILE A 17 24.951 -3.746 -0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 17 22.234 -2.131 -2.128 1.00 0.00 H new ATOM 0 HG22 ILE A 17 22.633 -0.618 -1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 17 23.890 -1.482 -2.197 1.00 0.00 H new ATOM 0 HD11 ILE A 17 23.980 -5.779 0.102 1.00 0.00 H new ATOM 0 HD12 ILE A 17 24.131 -4.476 1.304 1.00 0.00 H new ATOM 0 HD13 ILE A 17 22.543 -4.849 0.592 1.00 0.00 H new ATOM 210 N LYS A 18 25.528 0.122 -0.789 1.00 0.00 N ATOM 211 CA LYS A 18 26.522 0.699 -1.687 1.00 0.00 C ATOM 212 C LYS A 18 26.695 -0.183 -2.923 1.00 0.00 C ATOM 213 O LYS A 18 27.517 -1.100 -2.934 1.00 0.00 O ATOM 214 CB LYS A 18 27.867 0.845 -0.952 1.00 0.00 C ATOM 215 CG LYS A 18 28.192 2.327 -0.727 1.00 0.00 C ATOM 216 CD LYS A 18 27.256 2.903 0.340 1.00 0.00 C ATOM 217 CE LYS A 18 27.637 4.358 0.622 1.00 0.00 C ATOM 218 NZ LYS A 18 27.307 5.197 -0.565 1.00 0.00 N ATOM 0 H LYS A 18 24.837 0.785 -0.437 1.00 0.00 H new ATOM 0 HA LYS A 18 26.180 1.684 -2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.824 0.326 0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 18 28.660 0.376 -1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 18 29.230 2.438 -0.413 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.080 2.880 -1.660 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.222 2.846 0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.324 2.314 1.255 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.101 4.722 1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.701 4.429 0.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.339 6.202 -0.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 27.998 5.016 -1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 26.353 4.959 -0.904 1.00 0.00 H new ATOM 232 N TYR A 19 25.915 0.102 -3.960 1.00 0.00 N ATOM 233 CA TYR A 19 25.988 -0.671 -5.196 1.00 0.00 C ATOM 234 C TYR A 19 27.372 -0.546 -5.826 1.00 0.00 C ATOM 235 O TYR A 19 27.487 -0.807 -7.012 1.00 0.00 O ATOM 236 CB TYR A 19 24.929 -0.178 -6.183 1.00 0.00 C ATOM 237 CG TYR A 19 23.612 -0.005 -5.464 1.00 0.00 C ATOM 238 CD1 TYR A 19 22.797 -1.116 -5.220 1.00 0.00 C ATOM 239 CD2 TYR A 19 23.207 1.267 -5.042 1.00 0.00 C ATOM 240 CE1 TYR A 19 21.576 -0.956 -4.553 1.00 0.00 C ATOM 241 CE2 TYR A 19 21.987 1.427 -4.375 1.00 0.00 C ATOM 242 CZ TYR A 19 21.171 0.316 -4.130 1.00 0.00 C ATOM 243 OH TYR A 19 19.968 0.473 -3.473 1.00 0.00 O ATOM 244 OXT TYR A 19 28.296 -0.192 -5.113 1.00 0.00 O ATOM 0 H TYR A 19 25.229 0.857 -3.971 1.00 0.00 H new ATOM 0 HA TYR A 19 25.803 -1.719 -4.959 1.00 0.00 H new ATOM 0 HB2 TYR A 19 25.241 0.768 -6.625 1.00 0.00 H new ATOM 0 HB3 TYR A 19 24.818 -0.891 -7.000 1.00 0.00 H new ATOM 0 HD1 TYR A 19 23.110 -2.097 -5.546 1.00 0.00 H new ATOM 0 HD2 TYR A 19 23.836 2.124 -5.231 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.947 -1.813 -4.365 1.00 0.00 H new ATOM 0 HE2 TYR A 19 21.675 2.408 -4.049 1.00 0.00 H new ATOM 0 HH TYR A 19 19.839 1.418 -3.248 1.00 0.00 H new