USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=7 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+ -158:sc= -0.033 (180deg=-0.708) USER MOD Single : A 8 SER OG : rot -28:sc= 0.115 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 -77:sc= 1.03 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.795 2.772 -1.912 1.00 0.00 N ATOM 2 CA ARG A 1 -3.902 1.878 -1.469 1.00 0.00 C ATOM 3 C ARG A 1 -3.535 1.241 -0.133 1.00 0.00 C ATOM 4 O ARG A 1 -2.731 1.784 0.625 1.00 0.00 O ATOM 5 CB ARG A 1 -4.129 0.791 -2.523 1.00 0.00 C ATOM 6 CG ARG A 1 -4.032 1.404 -3.921 1.00 0.00 C ATOM 7 CD ARG A 1 -4.534 0.396 -4.956 1.00 0.00 C ATOM 8 NE ARG A 1 -3.975 -0.924 -4.690 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.500 -2.015 -5.237 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.978 -3.185 -4.990 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.540 -1.916 -6.019 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.163 3.472 -2.587 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.395 3.263 -1.088 1.00 0.00 H new ATOM 0 H3 ARG A 1 -2.054 2.205 -2.371 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.818 2.457 -1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.388 -0.000 -2.410 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.108 0.333 -2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.624 2.318 -3.971 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.000 1.680 -4.138 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.623 0.349 -4.930 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.253 0.722 -5.957 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.167 -1.011 -4.073 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.167 -3.262 -4.377 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.381 -4.022 -5.410 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.949 -1.001 -6.210 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.944 -2.753 -6.439 1.00 0.00 H new ATOM 27 N ALA A 2 -4.130 0.085 0.149 1.00 0.00 N ATOM 28 CA ALA A 2 -3.862 -0.623 1.399 1.00 0.00 C ATOM 29 C ALA A 2 -2.799 -1.686 1.194 1.00 0.00 C ATOM 30 O ALA A 2 -2.427 -2.407 2.119 1.00 0.00 O ATOM 31 CB ALA A 2 -5.145 -1.263 1.935 1.00 0.00 C ATOM 0 H ALA A 2 -4.797 -0.380 -0.467 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.496 0.100 2.129 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.929 -1.787 2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.889 -0.488 2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.532 -1.971 1.202 1.00 0.00 H new ATOM 37 N ILE A 3 -2.322 -1.767 -0.030 1.00 0.00 N ATOM 38 CA ILE A 3 -1.294 -2.739 -0.385 1.00 0.00 C ATOM 39 C ILE A 3 0.031 -2.373 0.266 1.00 0.00 C ATOM 40 O ILE A 3 1.069 -2.974 -0.010 1.00 0.00 O ATOM 41 CB ILE A 3 -1.137 -2.813 -1.909 1.00 0.00 C ATOM 42 CG1 ILE A 3 -0.241 -4.023 -2.283 1.00 0.00 C ATOM 43 CG2 ILE A 3 -0.535 -1.497 -2.421 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.988 -3.580 -3.088 1.00 0.00 C ATOM 0 H ILE A 3 -2.626 -1.173 -0.801 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.600 -3.718 -0.018 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.110 -2.954 -2.379 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.081 -4.534 -1.376 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.820 -4.741 -2.864 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.422 -1.546 -3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.196 -0.670 -2.162 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.441 -1.340 -1.961 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.595 -4.451 -3.334 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.664 -3.092 -4.007 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.579 -2.882 -2.495 1.00 0.00 H new ATOM 56 N GLY A 4 -0.026 -1.381 1.133 1.00 0.00 N ATOM 57 CA GLY A 4 1.161 -0.915 1.843 1.00 0.00 C ATOM 58 C GLY A 4 2.382 -0.909 0.929 1.00 0.00 C ATOM 59 O GLY A 4 2.278 -0.615 -0.262 1.00 0.00 O ATOM 0 H GLY A 4 -0.882 -0.878 1.367 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.987 0.090 2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.350 -1.558 2.703 1.00 0.00 H new ATOM 63 N GLY A 5 3.540 -1.236 1.498 1.00 0.00 N ATOM 64 CA GLY A 5 4.784 -1.268 0.732 1.00 0.00 C ATOM 65 C GLY A 5 5.839 -0.376 1.377 1.00 0.00 C ATOM 66 O GLY A 5 6.775 -0.864 2.009 1.00 0.00 O ATOM 0 H GLY A 5 3.643 -1.482 2.483 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.154 -2.292 0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.596 -0.937 -0.289 1.00 0.00 H new ATOM 70 N GLY A 6 5.676 0.934 1.213 1.00 0.00 N ATOM 71 CA GLY A 6 6.617 1.894 1.784 1.00 0.00 C ATOM 72 C GLY A 6 8.045 1.361 1.741 1.00 0.00 C ATOM 73 O GLY A 6 8.665 1.139 2.781 1.00 0.00 O ATOM 0 H GLY A 6 4.906 1.354 0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.560 2.833 1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.338 2.111 2.815 1.00 0.00 H new ATOM 77 N LEU A 7 8.561 1.156 0.533 1.00 0.00 N ATOM 78 CA LEU A 7 9.918 0.647 0.369 1.00 0.00 C ATOM 79 C LEU A 7 10.932 1.652 0.906 1.00 0.00 C ATOM 80 O LEU A 7 11.982 1.272 1.426 1.00 0.00 O ATOM 81 CB LEU A 7 10.201 0.372 -1.112 1.00 0.00 C ATOM 82 CG LEU A 7 9.537 -0.945 -1.540 1.00 0.00 C ATOM 83 CD1 LEU A 7 10.246 -2.137 -0.880 1.00 0.00 C ATOM 84 CD2 LEU A 7 8.063 -0.934 -1.125 1.00 0.00 C ATOM 0 H LEU A 7 8.065 1.333 -0.340 1.00 0.00 H new ATOM 0 HA LEU A 7 10.009 -0.282 0.932 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.824 1.193 -1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.276 0.318 -1.281 1.00 0.00 H new ATOM 0 HG LEU A 7 9.613 -1.043 -2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.765 -3.064 -1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.293 -2.151 -1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.184 -2.043 0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.592 -1.869 -1.429 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.991 -0.826 -0.043 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.555 -0.099 -1.607 1.00 0.00 H new ATOM 96 N SER A 8 10.612 2.935 0.777 1.00 0.00 N ATOM 97 CA SER A 8 11.502 3.989 1.255 1.00 0.00 C ATOM 98 C SER A 8 11.193 4.336 2.708 1.00 0.00 C ATOM 99 O SER A 8 11.935 5.080 3.349 1.00 0.00 O ATOM 100 CB SER A 8 11.346 5.237 0.386 1.00 0.00 C ATOM 101 OG SER A 8 12.444 6.110 0.618 1.00 0.00 O ATOM 0 H SER A 8 9.749 3.270 0.349 1.00 0.00 H new ATOM 0 HA SER A 8 12.528 3.628 1.191 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.304 4.958 -0.667 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.409 5.742 0.620 1.00 0.00 H new ATOM 0 HG SER A 8 12.778 5.980 1.530 1.00 0.00 H new ATOM 107 N SER A 9 10.095 3.790 3.222 1.00 0.00 N ATOM 108 CA SER A 9 9.699 4.047 4.603 1.00 0.00 C ATOM 109 C SER A 9 10.401 3.073 5.540 1.00 0.00 C ATOM 110 O SER A 9 10.815 3.439 6.640 1.00 0.00 O ATOM 111 CB SER A 9 8.184 3.900 4.749 1.00 0.00 C ATOM 112 OG SER A 9 7.828 4.049 6.117 1.00 0.00 O ATOM 0 H SER A 9 9.468 3.171 2.708 1.00 0.00 H new ATOM 0 HA SER A 9 9.988 5.065 4.866 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.674 4.650 4.145 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.865 2.925 4.382 1.00 0.00 H new ATOM 0 HG SER A 9 6.857 3.957 6.214 1.00 0.00 H new ATOM 118 N VAL A 10 10.532 1.830 5.092 1.00 0.00 N ATOM 119 CA VAL A 10 11.188 0.804 5.890 1.00 0.00 C ATOM 120 C VAL A 10 12.585 1.264 6.302 1.00 0.00 C ATOM 121 O VAL A 10 13.394 1.652 5.460 1.00 0.00 O ATOM 122 CB VAL A 10 11.277 -0.496 5.083 1.00 0.00 C ATOM 123 CG1 VAL A 10 11.646 -0.174 3.634 1.00 0.00 C ATOM 124 CG2 VAL A 10 12.345 -1.412 5.687 1.00 0.00 C ATOM 0 H VAL A 10 10.194 1.510 4.184 1.00 0.00 H new ATOM 0 HA VAL A 10 10.603 0.627 6.792 1.00 0.00 H new ATOM 0 HB VAL A 10 10.311 -1.001 5.112 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.709 -1.099 3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 10 10.883 0.471 3.199 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.609 0.335 3.608 1.00 0.00 H new ATOM 0 HG21 VAL A 10 12.403 -2.334 5.109 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.311 -0.908 5.665 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.082 -1.647 6.718 1.00 0.00 H new ATOM 134 N GLY A 11 12.858 1.219 7.602 1.00 0.00 N ATOM 135 CA GLY A 11 14.158 1.634 8.115 1.00 0.00 C ATOM 136 C GLY A 11 15.222 0.586 7.814 1.00 0.00 C ATOM 137 O GLY A 11 16.096 0.318 8.638 1.00 0.00 O ATOM 0 H GLY A 11 12.201 0.902 8.315 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.443 2.586 7.667 1.00 0.00 H new ATOM 0 HA3 GLY A 11 14.094 1.794 9.191 1.00 0.00 H new ATOM 141 N GLY A 12 15.140 -0.005 6.627 1.00 0.00 N ATOM 142 CA GLY A 12 16.100 -1.026 6.223 1.00 0.00 C ATOM 143 C GLY A 12 17.360 -0.390 5.645 1.00 0.00 C ATOM 144 O GLY A 12 18.415 -1.023 5.587 1.00 0.00 O ATOM 0 H GLY A 12 14.424 0.203 5.932 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.361 -1.645 7.081 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.647 -1.684 5.481 1.00 0.00 H new ATOM 148 N GLY A 13 17.244 0.863 5.219 1.00 0.00 N ATOM 149 CA GLY A 13 18.382 1.573 4.647 1.00 0.00 C ATOM 150 C GLY A 13 19.005 0.774 3.508 1.00 0.00 C ATOM 151 O GLY A 13 20.021 0.103 3.690 1.00 0.00 O ATOM 0 H GLY A 13 16.381 1.405 5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.060 2.547 4.280 1.00 0.00 H new ATOM 0 HA3 GLY A 13 19.129 1.754 5.420 1.00 0.00 H new ATOM 155 N SER A 14 18.390 0.851 2.332 1.00 0.00 N ATOM 156 CA SER A 14 18.891 0.130 1.167 1.00 0.00 C ATOM 157 C SER A 14 20.007 0.917 0.488 1.00 0.00 C ATOM 158 O SER A 14 20.647 0.429 -0.443 1.00 0.00 O ATOM 159 CB SER A 14 17.755 -0.107 0.172 1.00 0.00 C ATOM 160 OG SER A 14 17.363 1.135 -0.398 1.00 0.00 O ATOM 0 H SER A 14 17.549 1.402 2.161 1.00 0.00 H new ATOM 0 HA SER A 14 19.289 -0.829 1.500 1.00 0.00 H new ATOM 0 HB2 SER A 14 18.079 -0.793 -0.610 1.00 0.00 H new ATOM 0 HB3 SER A 14 16.907 -0.573 0.674 1.00 0.00 H new ATOM 0 HG SER A 14 16.636 0.986 -1.038 1.00 0.00 H new ATOM 166 N SER A 15 20.234 2.140 0.961 1.00 0.00 N ATOM 167 CA SER A 15 21.276 2.990 0.393 1.00 0.00 C ATOM 168 C SER A 15 22.585 2.796 1.136 1.00 0.00 C ATOM 169 O SER A 15 23.584 3.460 0.860 1.00 0.00 O ATOM 170 CB SER A 15 20.854 4.459 0.453 1.00 0.00 C ATOM 171 OG SER A 15 19.483 4.568 0.094 1.00 0.00 O ATOM 0 H SER A 15 19.714 2.562 1.731 1.00 0.00 H new ATOM 0 HA SER A 15 21.420 2.706 -0.649 1.00 0.00 H new ATOM 0 HB2 SER A 15 21.012 4.854 1.457 1.00 0.00 H new ATOM 0 HB3 SER A 15 21.468 5.054 -0.224 1.00 0.00 H new ATOM 0 HG SER A 15 19.208 5.508 0.133 1.00 0.00 H new ATOM 177 N THR A 16 22.559 1.878 2.080 1.00 0.00 N ATOM 178 CA THR A 16 23.738 1.574 2.885 1.00 0.00 C ATOM 179 C THR A 16 24.670 0.631 2.135 1.00 0.00 C ATOM 180 O THR A 16 25.863 0.899 1.996 1.00 0.00 O ATOM 181 CB THR A 16 23.315 0.934 4.209 1.00 0.00 C ATOM 182 OG1 THR A 16 22.653 -0.296 3.949 1.00 0.00 O ATOM 183 CG2 THR A 16 22.370 1.878 4.954 1.00 0.00 C ATOM 0 H THR A 16 21.735 1.325 2.314 1.00 0.00 H new ATOM 0 HA THR A 16 24.268 2.505 3.086 1.00 0.00 H new ATOM 0 HB THR A 16 24.197 0.749 4.822 1.00 0.00 H new ATOM 0 HG1 THR A 16 21.741 -0.117 3.639 1.00 0.00 H new ATOM 0 HG21 THR A 16 22.069 1.422 5.897 1.00 0.00 H new ATOM 0 HG22 THR A 16 22.880 2.821 5.153 1.00 0.00 H new ATOM 0 HG23 THR A 16 21.487 2.065 4.343 1.00 0.00 H new ATOM 191 N ILE A 17 24.114 -0.473 1.651 1.00 0.00 N ATOM 192 CA ILE A 17 24.902 -1.453 0.913 1.00 0.00 C ATOM 193 C ILE A 17 25.747 -0.758 -0.152 1.00 0.00 C ATOM 194 O ILE A 17 26.762 -1.290 -0.600 1.00 0.00 O ATOM 195 CB ILE A 17 23.972 -2.480 0.258 1.00 0.00 C ATOM 196 CG1 ILE A 17 24.782 -3.432 -0.632 1.00 0.00 C ATOM 197 CG2 ILE A 17 22.927 -1.756 -0.593 1.00 0.00 C ATOM 198 CD1 ILE A 17 25.875 -4.113 0.197 1.00 0.00 C ATOM 0 H ILE A 17 23.128 -0.711 1.755 1.00 0.00 H new ATOM 0 HA ILE A 17 25.568 -1.966 1.607 1.00 0.00 H new ATOM 0 HB ILE A 17 23.475 -3.056 1.039 1.00 0.00 H new ATOM 0 HG12 ILE A 17 24.124 -4.183 -1.070 1.00 0.00 H new ATOM 0 HG13 ILE A 17 25.230 -2.880 -1.458 1.00 0.00 H new ATOM 0 HG21 ILE A 17 22.266 -2.488 -1.058 1.00 0.00 H new ATOM 0 HG22 ILE A 17 22.341 -1.089 0.040 1.00 0.00 H new ATOM 0 HG23 ILE A 17 23.428 -1.175 -1.368 1.00 0.00 H new ATOM 0 HD11 ILE A 17 26.447 -4.788 -0.440 1.00 0.00 H new ATOM 0 HD12 ILE A 17 26.540 -3.357 0.614 1.00 0.00 H new ATOM 0 HD13 ILE A 17 25.417 -4.680 1.007 1.00 0.00 H new ATOM 210 N LYS A 18 25.320 0.436 -0.549 1.00 0.00 N ATOM 211 CA LYS A 18 26.044 1.199 -1.559 1.00 0.00 C ATOM 212 C LYS A 18 26.246 0.365 -2.821 1.00 0.00 C ATOM 213 O LYS A 18 27.280 0.460 -3.481 1.00 0.00 O ATOM 214 CB LYS A 18 27.405 1.635 -1.006 1.00 0.00 C ATOM 215 CG LYS A 18 27.950 2.810 -1.831 1.00 0.00 C ATOM 216 CD LYS A 18 27.407 4.135 -1.278 1.00 0.00 C ATOM 217 CE LYS A 18 28.311 4.632 -0.145 1.00 0.00 C ATOM 218 NZ LYS A 18 27.597 5.682 0.634 1.00 0.00 N ATOM 0 H LYS A 18 24.482 0.894 -0.190 1.00 0.00 H new ATOM 0 HA LYS A 18 25.456 2.081 -1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.306 1.928 0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 18 28.105 0.800 -1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 18 29.040 2.813 -1.800 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.661 2.697 -2.876 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.361 4.880 -2.072 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.390 3.997 -0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.584 3.803 0.507 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.238 5.034 -0.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 28.210 6.020 1.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 27.358 6.477 0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 26.725 5.283 1.036 1.00 0.00 H new ATOM 232 N TYR A 19 25.249 -0.451 -3.151 1.00 0.00 N ATOM 233 CA TYR A 19 25.325 -1.297 -4.337 1.00 0.00 C ATOM 234 C TYR A 19 26.723 -1.891 -4.487 1.00 0.00 C ATOM 235 O TYR A 19 27.101 -2.189 -5.608 1.00 0.00 O ATOM 236 CB TYR A 19 24.978 -0.481 -5.583 1.00 0.00 C ATOM 237 CG TYR A 19 23.664 0.232 -5.366 1.00 0.00 C ATOM 238 CD1 TYR A 19 22.473 -0.502 -5.308 1.00 0.00 C ATOM 239 CD2 TYR A 19 23.635 1.625 -5.222 1.00 0.00 C ATOM 240 CE1 TYR A 19 21.254 0.157 -5.106 1.00 0.00 C ATOM 241 CE2 TYR A 19 22.416 2.283 -5.021 1.00 0.00 C ATOM 242 CZ TYR A 19 21.225 1.549 -4.963 1.00 0.00 C ATOM 243 OH TYR A 19 20.024 2.198 -4.764 1.00 0.00 O ATOM 244 OXT TYR A 19 27.394 -2.039 -3.479 1.00 0.00 O ATOM 0 H TYR A 19 24.385 -0.544 -2.618 1.00 0.00 H new ATOM 0 HA TYR A 19 24.609 -2.111 -4.225 1.00 0.00 H new ATOM 0 HB2 TYR A 19 25.767 0.242 -5.789 1.00 0.00 H new ATOM 0 HB3 TYR A 19 24.910 -1.135 -6.452 1.00 0.00 H new ATOM 0 HD1 TYR A 19 22.494 -1.576 -5.419 1.00 0.00 H new ATOM 0 HD2 TYR A 19 24.553 2.192 -5.266 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.336 -0.409 -5.061 1.00 0.00 H new ATOM 0 HE2 TYR A 19 22.394 3.357 -4.911 1.00 0.00 H new ATOM 0 HH TYR A 19 20.182 3.162 -4.684 1.00 0.00 H new