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+ -111:sc= 0.116 (180deg=-0.0702) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0524 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.286 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -146:sc= -1.12 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 -4.582 2.262 -1.228 1.00 0.00 N ATOM 2 CA ARG A 1 -4.890 0.823 -1.460 1.00 0.00 C ATOM 3 C ARG A 1 -4.461 0.011 -0.243 1.00 0.00 C ATOM 4 O ARG A 1 -3.680 0.482 0.585 1.00 0.00 O ATOM 5 CB ARG A 1 -4.141 0.336 -2.702 1.00 0.00 C ATOM 6 CG ARG A 1 -4.822 0.881 -3.959 1.00 0.00 C ATOM 7 CD ARG A 1 -4.095 0.359 -5.199 1.00 0.00 C ATOM 8 NE ARG A 1 -4.149 -1.097 -5.241 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.870 -1.763 -6.356 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.925 -3.067 -6.370 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.539 -1.114 -7.438 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.469 2.794 -1.120 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.012 2.360 -0.364 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.050 2.638 -2.038 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.961 0.697 -1.616 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.103 0.667 -2.666 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.128 -0.754 -2.727 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.868 0.574 -3.981 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.810 1.971 -3.949 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.552 0.773 -6.098 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.057 0.691 -5.187 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.405 -1.613 -4.400 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.182 -3.576 -5.524 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.711 -3.577 -7.227 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.494 -0.095 -7.428 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.325 -1.625 -8.294 1.00 0.00 H new ATOM 27 N ALA A 2 -4.975 -1.209 -0.141 1.00 0.00 N ATOM 28 CA ALA A 2 -4.638 -2.078 0.981 1.00 0.00 C ATOM 29 C ALA A 2 -3.227 -2.616 0.832 1.00 0.00 C ATOM 30 O ALA A 2 -2.738 -3.376 1.667 1.00 0.00 O ATOM 31 CB ALA A 2 -5.633 -3.236 1.076 1.00 0.00 C ATOM 0 H ALA A 2 -5.622 -1.617 -0.816 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.693 -1.491 1.898 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -5.368 -3.875 1.918 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -6.638 -2.841 1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.603 -3.818 0.155 1.00 0.00 H new ATOM 37 N ILE A 3 -2.588 -2.206 -0.245 1.00 0.00 N ATOM 38 CA ILE A 3 -1.221 -2.631 -0.536 1.00 0.00 C ATOM 39 C ILE A 3 -0.229 -1.617 0.022 1.00 0.00 C ATOM 40 O ILE A 3 0.975 -1.697 -0.214 1.00 0.00 O ATOM 41 CB ILE A 3 -1.045 -2.810 -2.057 1.00 0.00 C ATOM 42 CG1 ILE A 3 -0.175 -4.044 -2.350 1.00 0.00 C ATOM 43 CG2 ILE A 3 -0.407 -1.561 -2.681 1.00 0.00 C ATOM 44 CD1 ILE A 3 1.210 -3.892 -1.712 1.00 0.00 C ATOM 0 H ILE A 3 -2.990 -1.576 -0.940 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.026 -3.590 -0.055 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.030 -2.955 -2.500 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.663 -4.939 -1.964 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.073 -4.176 -3.427 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.292 -1.709 -3.755 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.046 -0.697 -2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.571 -1.389 -2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.810 -4.775 -1.931 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.703 -3.009 -2.118 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.103 -3.784 -0.633 1.00 0.00 H new ATOM 56 N GLY A 4 -0.760 -0.669 0.768 1.00 0.00 N ATOM 57 CA GLY A 4 0.060 0.374 1.375 1.00 0.00 C ATOM 58 C GLY A 4 1.359 -0.206 1.925 1.00 0.00 C ATOM 59 O GLY A 4 1.360 -0.891 2.948 1.00 0.00 O ATOM 0 H GLY A 4 -1.757 -0.595 0.972 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.285 1.142 0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.496 0.858 2.178 1.00 0.00 H new ATOM 63 N GLY A 5 2.464 0.075 1.238 1.00 0.00 N ATOM 64 CA GLY A 5 3.772 -0.423 1.662 1.00 0.00 C ATOM 65 C GLY A 5 4.745 0.728 1.889 1.00 0.00 C ATOM 66 O GLY A 5 5.280 0.893 2.985 1.00 0.00 O ATOM 0 H GLY A 5 2.481 0.642 0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.665 -1.001 2.580 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.171 -1.098 0.905 1.00 0.00 H new ATOM 70 N GLY A 6 4.970 1.521 0.847 1.00 0.00 N ATOM 71 CA GLY A 6 5.882 2.655 0.945 1.00 0.00 C ATOM 72 C GLY A 6 7.274 2.198 1.368 1.00 0.00 C ATOM 73 O GLY A 6 7.547 2.024 2.556 1.00 0.00 O ATOM 0 H GLY A 6 4.537 1.401 -0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.939 3.165 -0.016 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.497 3.376 1.666 1.00 0.00 H new ATOM 77 N LEU A 7 8.150 2.004 0.387 1.00 0.00 N ATOM 78 CA LEU A 7 9.513 1.567 0.669 1.00 0.00 C ATOM 79 C LEU A 7 10.310 2.699 1.312 1.00 0.00 C ATOM 80 O LEU A 7 11.366 2.470 1.903 1.00 0.00 O ATOM 81 CB LEU A 7 10.203 1.124 -0.633 1.00 0.00 C ATOM 82 CG LEU A 7 9.949 -0.368 -0.909 1.00 0.00 C ATOM 83 CD1 LEU A 7 10.859 -1.229 -0.022 1.00 0.00 C ATOM 84 CD2 LEU A 7 8.477 -0.715 -0.639 1.00 0.00 C ATOM 0 H LEU A 7 7.943 2.141 -0.602 1.00 0.00 H new ATOM 0 HA LEU A 7 9.472 0.725 1.360 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.832 1.720 -1.467 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.275 1.307 -0.562 1.00 0.00 H new ATOM 0 HG LEU A 7 10.174 -0.573 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.672 -2.284 -0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.902 -0.997 -0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.650 -1.018 1.027 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.310 -1.774 -0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.237 -0.499 0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.837 -0.118 -1.289 1.00 0.00 H new ATOM 96 N SER A 8 9.799 3.920 1.192 1.00 0.00 N ATOM 97 CA SER A 8 10.472 5.078 1.765 1.00 0.00 C ATOM 98 C SER A 8 10.441 5.017 3.289 1.00 0.00 C ATOM 99 O SER A 8 11.128 5.784 3.964 1.00 0.00 O ATOM 100 CB SER A 8 9.793 6.361 1.285 1.00 0.00 C ATOM 101 OG SER A 8 8.383 6.179 1.299 1.00 0.00 O ATOM 0 H SER A 8 8.927 4.132 0.707 1.00 0.00 H new ATOM 0 HA SER A 8 11.512 5.073 1.438 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.070 7.196 1.929 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.129 6.610 0.278 1.00 0.00 H new ATOM 0 HG SER A 8 7.944 7.000 0.993 1.00 0.00 H new ATOM 107 N SER A 9 9.644 4.099 3.825 1.00 0.00 N ATOM 108 CA SER A 9 9.534 3.943 5.272 1.00 0.00 C ATOM 109 C SER A 9 10.549 2.922 5.772 1.00 0.00 C ATOM 110 O SER A 9 10.794 2.810 6.973 1.00 0.00 O ATOM 111 CB SER A 9 8.123 3.486 5.643 1.00 0.00 C ATOM 112 OG SER A 9 7.188 4.480 5.244 1.00 0.00 O ATOM 0 H SER A 9 9.068 3.455 3.284 1.00 0.00 H new ATOM 0 HA SER A 9 9.737 4.905 5.742 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.895 2.539 5.155 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.054 3.316 6.717 1.00 0.00 H new ATOM 0 HG SER A 9 6.282 4.190 5.479 1.00 0.00 H new ATOM 118 N VAL A 10 11.136 2.180 4.839 1.00 0.00 N ATOM 119 CA VAL A 10 12.125 1.168 5.189 1.00 0.00 C ATOM 120 C VAL A 10 13.117 1.718 6.211 1.00 0.00 C ATOM 121 O VAL A 10 13.712 2.776 6.005 1.00 0.00 O ATOM 122 CB VAL A 10 12.871 0.716 3.930 1.00 0.00 C ATOM 123 CG1 VAL A 10 13.863 1.800 3.497 1.00 0.00 C ATOM 124 CG2 VAL A 10 13.629 -0.580 4.223 1.00 0.00 C ATOM 0 H VAL A 10 10.945 2.260 3.840 1.00 0.00 H new ATOM 0 HA VAL A 10 11.610 0.315 5.630 1.00 0.00 H new ATOM 0 HB VAL A 10 12.152 0.546 3.129 1.00 0.00 H new ATOM 0 HG11 VAL A 10 14.391 1.473 2.601 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.323 2.723 3.284 1.00 0.00 H new ATOM 0 HG13 VAL A 10 14.582 1.976 4.297 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.160 -0.902 3.327 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.345 -0.409 5.027 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.923 -1.354 4.524 1.00 0.00 H new ATOM 134 N GLY A 11 13.289 0.992 7.312 1.00 0.00 N ATOM 135 CA GLY A 11 14.211 1.412 8.365 1.00 0.00 C ATOM 136 C GLY A 11 15.383 0.443 8.480 1.00 0.00 C ATOM 137 O GLY A 11 15.978 0.298 9.547 1.00 0.00 O ATOM 0 H GLY A 11 12.805 0.114 7.499 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.582 2.414 8.151 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.683 1.465 9.317 1.00 0.00 H new ATOM 141 N GLY A 12 15.709 -0.218 7.373 1.00 0.00 N ATOM 142 CA GLY A 12 16.813 -1.173 7.358 1.00 0.00 C ATOM 143 C GLY A 12 18.104 -0.506 6.897 1.00 0.00 C ATOM 144 O GLY A 12 18.861 0.030 7.706 1.00 0.00 O ATOM 0 H GLY A 12 15.228 -0.111 6.480 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.951 -1.591 8.355 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.571 -2.004 6.695 1.00 0.00 H new ATOM 148 N GLY A 13 18.349 -0.543 5.591 1.00 0.00 N ATOM 149 CA GLY A 13 19.552 0.061 5.031 1.00 0.00 C ATOM 150 C GLY A 13 19.659 -0.226 3.537 1.00 0.00 C ATOM 151 O GLY A 13 20.218 -1.244 3.129 1.00 0.00 O ATOM 0 H GLY A 13 17.735 -0.982 4.905 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.535 1.138 5.198 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.432 -0.327 5.544 1.00 0.00 H new ATOM 155 N SER A 14 19.117 0.677 2.726 1.00 0.00 N ATOM 156 CA SER A 14 19.154 0.510 1.277 1.00 0.00 C ATOM 157 C SER A 14 20.482 0.999 0.711 1.00 0.00 C ATOM 158 O SER A 14 21.242 0.229 0.125 1.00 0.00 O ATOM 159 CB SER A 14 18.007 1.288 0.633 1.00 0.00 C ATOM 160 OG SER A 14 18.253 2.682 0.765 1.00 0.00 O ATOM 0 H SER A 14 18.650 1.526 3.044 1.00 0.00 H new ATOM 0 HA SER A 14 19.047 -0.551 1.052 1.00 0.00 H new ATOM 0 HB2 SER A 14 17.917 1.021 -0.420 1.00 0.00 H new ATOM 0 HB3 SER A 14 17.062 1.027 1.110 1.00 0.00 H new ATOM 0 HG SER A 14 17.520 3.184 0.351 1.00 0.00 H new ATOM 166 N SER A 15 20.752 2.286 0.890 1.00 0.00 N ATOM 167 CA SER A 15 21.990 2.876 0.393 1.00 0.00 C ATOM 168 C SER A 15 23.162 2.482 1.273 1.00 0.00 C ATOM 169 O SER A 15 24.294 2.920 1.066 1.00 0.00 O ATOM 170 CB SER A 15 21.868 4.399 0.334 1.00 0.00 C ATOM 171 OG SER A 15 21.749 4.911 1.655 1.00 0.00 O ATOM 0 H SER A 15 20.135 2.939 1.373 1.00 0.00 H new ATOM 0 HA SER A 15 22.168 2.497 -0.613 1.00 0.00 H new ATOM 0 HB2 SER A 15 22.742 4.827 -0.157 1.00 0.00 H new ATOM 0 HB3 SER A 15 20.998 4.683 -0.259 1.00 0.00 H new ATOM 0 HG SER A 15 21.672 5.887 1.622 1.00 0.00 H new ATOM 177 N THR A 16 22.871 1.653 2.253 1.00 0.00 N ATOM 178 CA THR A 16 23.892 1.184 3.184 1.00 0.00 C ATOM 179 C THR A 16 24.914 0.312 2.464 1.00 0.00 C ATOM 180 O THR A 16 26.118 0.432 2.692 1.00 0.00 O ATOM 181 CB THR A 16 23.241 0.384 4.314 1.00 0.00 C ATOM 182 OG1 THR A 16 22.155 1.125 4.852 1.00 0.00 O ATOM 183 CG2 THR A 16 24.273 0.118 5.412 1.00 0.00 C ATOM 0 H THR A 16 21.936 1.286 2.431 1.00 0.00 H new ATOM 0 HA THR A 16 24.402 2.052 3.601 1.00 0.00 H new ATOM 0 HB THR A 16 22.875 -0.566 3.924 1.00 0.00 H new ATOM 0 HG1 THR A 16 22.084 0.950 5.814 1.00 0.00 H new ATOM 0 HG21 THR A 16 23.809 -0.452 6.217 1.00 0.00 H new ATOM 0 HG22 THR A 16 25.106 -0.450 4.998 1.00 0.00 H new ATOM 0 HG23 THR A 16 24.640 1.067 5.804 1.00 0.00 H new ATOM 191 N ILE A 17 24.426 -0.564 1.594 1.00 0.00 N ATOM 192 CA ILE A 17 25.305 -1.454 0.843 1.00 0.00 C ATOM 193 C ILE A 17 25.901 -0.729 -0.360 1.00 0.00 C ATOM 194 O ILE A 17 26.949 -1.119 -0.875 1.00 0.00 O ATOM 195 CB ILE A 17 24.525 -2.682 0.368 1.00 0.00 C ATOM 196 CG1 ILE A 17 25.423 -3.543 -0.525 1.00 0.00 C ATOM 197 CG2 ILE A 17 23.298 -2.233 -0.427 1.00 0.00 C ATOM 198 CD1 ILE A 17 24.793 -4.925 -0.703 1.00 0.00 C ATOM 0 H ILE A 17 23.433 -0.678 1.391 1.00 0.00 H new ATOM 0 HA ILE A 17 26.115 -1.772 1.499 1.00 0.00 H new ATOM 0 HB ILE A 17 24.205 -3.264 1.232 1.00 0.00 H new ATOM 0 HG12 ILE A 17 25.555 -3.064 -1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 17 26.413 -3.638 -0.079 1.00 0.00 H new ATOM 0 HG21 ILE A 17 22.743 -3.108 -0.765 1.00 0.00 H new ATOM 0 HG22 ILE A 17 22.658 -1.620 0.207 1.00 0.00 H new ATOM 0 HG23 ILE A 17 23.617 -1.650 -1.291 1.00 0.00 H new ATOM 0 HD11 ILE A 17 25.433 -5.537 -1.339 1.00 0.00 H new ATOM 0 HD12 ILE A 17 24.684 -5.403 0.270 1.00 0.00 H new ATOM 0 HD13 ILE A 17 23.813 -4.821 -1.168 1.00 0.00 H new ATOM 210 N LYS A 18 25.227 0.329 -0.801 1.00 0.00 N ATOM 211 CA LYS A 18 25.699 1.103 -1.944 1.00 0.00 C ATOM 212 C LYS A 18 26.155 0.177 -3.068 1.00 0.00 C ATOM 213 O LYS A 18 27.095 0.489 -3.799 1.00 0.00 O ATOM 214 CB LYS A 18 26.862 2.006 -1.517 1.00 0.00 C ATOM 215 CG LYS A 18 27.006 3.174 -2.504 1.00 0.00 C ATOM 216 CD LYS A 18 26.117 4.345 -2.063 1.00 0.00 C ATOM 217 CE LYS A 18 26.684 4.993 -0.792 1.00 0.00 C ATOM 218 NZ LYS A 18 26.389 6.454 -0.810 1.00 0.00 N ATOM 0 H LYS A 18 24.358 0.668 -0.388 1.00 0.00 H new ATOM 0 HA LYS A 18 24.876 1.718 -2.309 1.00 0.00 H new ATOM 0 HB2 LYS A 18 26.687 2.388 -0.511 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.787 1.431 -1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.047 3.494 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.725 2.851 -3.506 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.056 5.085 -2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 18 25.103 3.991 -1.878 1.00 0.00 H new ATOM 0 HE2 LYS A 18 26.244 4.532 0.092 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.760 4.828 -0.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 26.772 6.896 0.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 26.829 6.887 -1.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 25.360 6.600 -0.845 1.00 0.00 H new ATOM 232 N TYR A 19 25.483 -0.962 -3.200 1.00 0.00 N ATOM 233 CA TYR A 19 25.828 -1.925 -4.239 1.00 0.00 C ATOM 234 C TYR A 19 27.337 -2.144 -4.286 1.00 0.00 C ATOM 235 O TYR A 19 27.859 -2.306 -5.377 1.00 0.00 O ATOM 236 CB TYR A 19 25.341 -1.422 -5.600 1.00 0.00 C ATOM 237 CG TYR A 19 23.928 -0.904 -5.468 1.00 0.00 C ATOM 238 CD1 TYR A 19 22.872 -1.801 -5.266 1.00 0.00 C ATOM 239 CD2 TYR A 19 23.674 0.471 -5.548 1.00 0.00 C ATOM 240 CE1 TYR A 19 21.562 -1.323 -5.143 1.00 0.00 C ATOM 241 CE2 TYR A 19 22.364 0.948 -5.426 1.00 0.00 C ATOM 242 CZ TYR A 19 21.308 0.052 -5.223 1.00 0.00 C ATOM 243 OH TYR A 19 20.016 0.523 -5.102 1.00 0.00 O ATOM 244 OXT TYR A 19 27.948 -2.148 -3.230 1.00 0.00 O ATOM 0 H TYR A 19 24.702 -1.239 -2.605 1.00 0.00 H new ATOM 0 HA TYR A 19 25.341 -2.872 -4.007 1.00 0.00 H new ATOM 0 HB2 TYR A 19 25.997 -0.631 -5.964 1.00 0.00 H new ATOM 0 HB3 TYR A 19 25.377 -2.229 -6.332 1.00 0.00 H new ATOM 0 HD1 TYR A 19 23.068 -2.861 -5.205 1.00 0.00 H new ATOM 0 HD2 TYR A 19 24.489 1.163 -5.704 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.747 -2.014 -4.986 1.00 0.00 H new ATOM 0 HE2 TYR A 19 22.168 2.008 -5.489 1.00 0.00 H new ATOM 0 HH TYR A 19 20.015 1.500 -5.180 1.00 0.00 H new