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= 0.0269 (180deg=-0.6) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 89:sc= 0.049 USER MOD Single : A 14 SER OG : rot 180:sc= -0.546 USER MOD Single : A 15 SER OG : rot -17:sc= 0.968 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -157:sc= -2.96! (180deg=-4.14!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.742 1.511 -1.152 1.00 0.00 N ATOM 2 CA ARG A 1 -5.181 0.088 -1.192 1.00 0.00 C ATOM 3 C ARG A 1 -4.597 -0.656 0.004 1.00 0.00 C ATOM 4 O ARG A 1 -4.203 -0.044 0.996 1.00 0.00 O ATOM 5 CB ARG A 1 -4.698 -0.556 -2.494 1.00 0.00 C ATOM 6 CG ARG A 1 -5.046 0.354 -3.674 1.00 0.00 C ATOM 7 CD ARG A 1 -4.859 -0.413 -4.984 1.00 0.00 C ATOM 8 NE ARG A 1 -5.894 -1.429 -5.129 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.138 -1.999 -6.305 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.069 -2.907 -6.409 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.446 -1.651 -7.355 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.436 2.103 -1.651 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.668 1.824 -0.163 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.814 1.601 -1.614 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.269 0.037 -1.149 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.621 -0.720 -2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.165 -1.532 -2.624 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.076 0.701 -3.588 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.409 1.239 -3.664 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.898 0.278 -5.826 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.875 -0.882 -5.001 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.441 -1.707 -4.314 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.610 -3.179 -5.588 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.256 -3.344 -7.311 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.718 -0.942 -7.274 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.633 -2.088 -8.257 1.00 0.00 H new ATOM 27 N ALA A 2 -4.544 -1.981 -0.098 1.00 0.00 N ATOM 28 CA ALA A 2 -4.005 -2.803 0.982 1.00 0.00 C ATOM 29 C ALA A 2 -2.520 -3.039 0.782 1.00 0.00 C ATOM 30 O ALA A 2 -1.865 -3.714 1.577 1.00 0.00 O ATOM 31 CB ALA A 2 -4.741 -4.143 1.050 1.00 0.00 C ATOM 0 H ALA A 2 -4.865 -2.506 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.152 -2.271 1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.328 -4.744 1.860 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.801 -3.967 1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.619 -4.673 0.106 1.00 0.00 H new ATOM 37 N ILE A 3 -2.005 -2.474 -0.290 1.00 0.00 N ATOM 38 CA ILE A 3 -0.590 -2.607 -0.626 1.00 0.00 C ATOM 39 C ILE A 3 0.169 -1.347 -0.237 1.00 0.00 C ATOM 40 O ILE A 3 1.346 -1.184 -0.559 1.00 0.00 O ATOM 41 CB ILE A 3 -0.425 -2.890 -2.126 1.00 0.00 C ATOM 42 CG1 ILE A 3 0.933 -3.565 -2.383 1.00 0.00 C ATOM 43 CG2 ILE A 3 -0.498 -1.576 -2.912 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.801 -5.080 -2.201 1.00 0.00 C ATOM 0 H ILE A 3 -2.543 -1.914 -0.951 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.176 -3.445 -0.066 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.226 -3.553 -2.453 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.277 -3.339 -3.392 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.682 -3.171 -1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.380 -1.781 -3.976 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.464 -1.101 -2.739 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.298 -0.909 -2.581 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.765 -5.554 -2.384 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.477 -5.297 -1.183 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.066 -5.469 -2.906 1.00 0.00 H new ATOM 56 N GLY A 4 -0.523 -0.466 0.457 1.00 0.00 N ATOM 57 CA GLY A 4 0.070 0.791 0.901 1.00 0.00 C ATOM 58 C GLY A 4 1.306 0.537 1.757 1.00 0.00 C ATOM 59 O GLY A 4 1.258 0.644 2.982 1.00 0.00 O ATOM 0 H GLY A 4 -1.498 -0.592 0.729 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.340 1.396 0.036 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.662 1.361 1.473 1.00 0.00 H new ATOM 63 N GLY A 5 2.414 0.199 1.103 1.00 0.00 N ATOM 64 CA GLY A 5 3.661 -0.070 1.812 1.00 0.00 C ATOM 65 C GLY A 5 4.495 1.199 1.949 1.00 0.00 C ATOM 66 O GLY A 5 4.387 1.921 2.941 1.00 0.00 O ATOM 0 H GLY A 5 2.474 0.105 0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.442 -0.474 2.800 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.232 -0.829 1.277 1.00 0.00 H new ATOM 70 N GLY A 6 5.328 1.465 0.946 1.00 0.00 N ATOM 71 CA GLY A 6 6.181 2.650 0.960 1.00 0.00 C ATOM 72 C GLY A 6 7.641 2.267 1.176 1.00 0.00 C ATOM 73 O GLY A 6 8.017 1.796 2.249 1.00 0.00 O ATOM 0 H GLY A 6 5.430 0.879 0.117 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.078 3.188 0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.857 3.327 1.751 1.00 0.00 H new ATOM 77 N LEU A 7 8.460 2.474 0.149 1.00 0.00 N ATOM 78 CA LEU A 7 9.878 2.148 0.238 1.00 0.00 C ATOM 79 C LEU A 7 10.578 3.083 1.220 1.00 0.00 C ATOM 80 O LEU A 7 11.591 2.723 1.820 1.00 0.00 O ATOM 81 CB LEU A 7 10.533 2.274 -1.142 1.00 0.00 C ATOM 82 CG LEU A 7 10.179 1.057 -2.008 1.00 0.00 C ATOM 83 CD1 LEU A 7 10.863 -0.203 -1.459 1.00 0.00 C ATOM 84 CD2 LEU A 7 8.660 0.856 -2.011 1.00 0.00 C ATOM 0 H LEU A 7 8.168 2.863 -0.748 1.00 0.00 H new ATOM 0 HA LEU A 7 9.975 1.122 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.196 3.188 -1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.615 2.351 -1.034 1.00 0.00 H new ATOM 0 HG LEU A 7 10.528 1.233 -3.026 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.604 -1.059 -2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.944 -0.063 -1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.528 -0.383 -0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.409 -0.008 -2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.313 0.689 -0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.176 1.744 -2.418 1.00 0.00 H new ATOM 96 N SER A 8 10.032 4.284 1.378 1.00 0.00 N ATOM 97 CA SER A 8 10.613 5.263 2.289 1.00 0.00 C ATOM 98 C SER A 8 10.378 4.855 3.740 1.00 0.00 C ATOM 99 O SER A 8 10.931 5.456 4.661 1.00 0.00 O ATOM 100 CB SER A 8 9.997 6.639 2.038 1.00 0.00 C ATOM 101 OG SER A 8 10.303 7.056 0.713 1.00 0.00 O ATOM 0 H SER A 8 9.194 4.601 0.891 1.00 0.00 H new ATOM 0 HA SER A 8 11.687 5.306 2.107 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.917 6.598 2.178 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.385 7.360 2.757 1.00 0.00 H new ATOM 0 HG SER A 8 9.908 7.938 0.548 1.00 0.00 H new ATOM 107 N SER A 9 9.558 3.827 3.936 1.00 0.00 N ATOM 108 CA SER A 9 9.262 3.343 5.280 1.00 0.00 C ATOM 109 C SER A 9 10.306 2.320 5.710 1.00 0.00 C ATOM 110 O SER A 9 10.391 1.957 6.883 1.00 0.00 O ATOM 111 CB SER A 9 7.873 2.704 5.311 1.00 0.00 C ATOM 112 OG SER A 9 6.964 3.523 4.587 1.00 0.00 O ATOM 0 H SER A 9 9.090 3.316 3.187 1.00 0.00 H new ATOM 0 HA SER A 9 9.284 4.187 5.969 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.909 1.706 4.874 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.536 2.589 6.341 1.00 0.00 H new ATOM 0 HG SER A 9 6.970 3.263 3.642 1.00 0.00 H new ATOM 118 N VAL A 10 11.097 1.862 4.747 1.00 0.00 N ATOM 119 CA VAL A 10 12.137 0.881 5.024 1.00 0.00 C ATOM 120 C VAL A 10 13.142 1.433 6.030 1.00 0.00 C ATOM 121 O VAL A 10 13.597 2.570 5.908 1.00 0.00 O ATOM 122 CB VAL A 10 12.854 0.509 3.723 1.00 0.00 C ATOM 123 CG1 VAL A 10 13.793 1.645 3.306 1.00 0.00 C ATOM 124 CG2 VAL A 10 13.665 -0.770 3.937 1.00 0.00 C ATOM 0 H VAL A 10 11.038 2.153 3.771 1.00 0.00 H new ATOM 0 HA VAL A 10 11.674 -0.009 5.451 1.00 0.00 H new ATOM 0 HB VAL A 10 12.115 0.347 2.938 1.00 0.00 H new ATOM 0 HG11 VAL A 10 14.301 1.376 2.380 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.215 2.556 3.151 1.00 0.00 H new ATOM 0 HG13 VAL A 10 14.532 1.812 4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.176 -1.036 3.012 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.401 -0.607 4.724 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.997 -1.580 4.228 1.00 0.00 H new ATOM 134 N GLY A 11 13.486 0.619 7.025 1.00 0.00 N ATOM 135 CA GLY A 11 14.440 1.033 8.051 1.00 0.00 C ATOM 136 C GLY A 11 15.766 0.299 7.888 1.00 0.00 C ATOM 137 O GLY A 11 15.890 -0.603 7.059 1.00 0.00 O ATOM 0 H GLY A 11 13.121 -0.326 7.143 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.605 2.109 7.987 1.00 0.00 H new ATOM 0 HA3 GLY A 11 14.027 0.832 9.040 1.00 0.00 H new ATOM 141 N GLY A 12 16.755 0.689 8.686 1.00 0.00 N ATOM 142 CA GLY A 12 18.070 0.060 8.626 1.00 0.00 C ATOM 143 C GLY A 12 18.939 0.705 7.551 1.00 0.00 C ATOM 144 O GLY A 12 20.138 0.440 7.469 1.00 0.00 O ATOM 0 H GLY A 12 16.672 1.433 9.378 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.562 0.145 9.595 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.958 -1.004 8.418 1.00 0.00 H new ATOM 148 N GLY A 13 18.328 1.551 6.728 1.00 0.00 N ATOM 149 CA GLY A 13 19.059 2.226 5.660 1.00 0.00 C ATOM 150 C GLY A 13 19.139 1.347 4.416 1.00 0.00 C ATOM 151 O GLY A 13 19.304 0.131 4.514 1.00 0.00 O ATOM 0 H GLY A 13 17.336 1.785 6.778 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.566 3.167 5.415 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.064 2.473 6.001 1.00 0.00 H new ATOM 155 N SER A 14 19.009 1.968 3.246 1.00 0.00 N ATOM 156 CA SER A 14 19.063 1.232 1.984 1.00 0.00 C ATOM 157 C SER A 14 20.466 1.248 1.377 1.00 0.00 C ATOM 158 O SER A 14 21.063 0.200 1.132 1.00 0.00 O ATOM 159 CB SER A 14 18.074 1.841 0.990 1.00 0.00 C ATOM 160 OG SER A 14 18.556 3.110 0.566 1.00 0.00 O ATOM 0 H SER A 14 18.866 2.973 3.145 1.00 0.00 H new ATOM 0 HA SER A 14 18.797 0.196 2.193 1.00 0.00 H new ATOM 0 HB2 SER A 14 17.950 1.181 0.132 1.00 0.00 H new ATOM 0 HB3 SER A 14 17.093 1.948 1.454 1.00 0.00 H new ATOM 0 HG SER A 14 17.925 3.503 -0.073 1.00 0.00 H new ATOM 166 N SER A 15 20.967 2.449 1.107 1.00 0.00 N ATOM 167 CA SER A 15 22.284 2.616 0.489 1.00 0.00 C ATOM 168 C SER A 15 23.410 2.093 1.367 1.00 0.00 C ATOM 169 O SER A 15 24.586 2.215 1.024 1.00 0.00 O ATOM 170 CB SER A 15 22.528 4.088 0.161 1.00 0.00 C ATOM 171 OG SER A 15 23.796 4.225 -0.467 1.00 0.00 O ATOM 0 H SER A 15 20.482 3.324 1.306 1.00 0.00 H new ATOM 0 HA SER A 15 22.283 2.026 -0.427 1.00 0.00 H new ATOM 0 HB2 SER A 15 21.742 4.461 -0.495 1.00 0.00 H new ATOM 0 HB3 SER A 15 22.494 4.686 1.072 1.00 0.00 H new ATOM 0 HG SER A 15 24.328 3.417 -0.309 1.00 0.00 H new ATOM 177 N THR A 16 23.049 1.516 2.491 1.00 0.00 N ATOM 178 CA THR A 16 24.049 0.976 3.412 1.00 0.00 C ATOM 179 C THR A 16 24.860 -0.122 2.730 1.00 0.00 C ATOM 180 O THR A 16 26.019 -0.356 3.074 1.00 0.00 O ATOM 181 CB THR A 16 23.376 0.413 4.672 1.00 0.00 C ATOM 182 OG1 THR A 16 23.613 -0.986 4.755 1.00 0.00 O ATOM 183 CG2 THR A 16 21.874 0.669 4.610 1.00 0.00 C ATOM 0 H THR A 16 22.082 1.404 2.796 1.00 0.00 H new ATOM 0 HA THR A 16 24.717 1.787 3.702 1.00 0.00 H new ATOM 0 HB THR A 16 23.792 0.905 5.551 1.00 0.00 H new ATOM 0 HG1 THR A 16 23.184 -1.343 5.561 1.00 0.00 H new ATOM 0 HG21 THR A 16 21.399 0.268 5.506 1.00 0.00 H new ATOM 0 HG22 THR A 16 21.690 1.742 4.551 1.00 0.00 H new ATOM 0 HG23 THR A 16 21.458 0.180 3.729 1.00 0.00 H new ATOM 191 N ILE A 17 24.243 -0.793 1.763 1.00 0.00 N ATOM 192 CA ILE A 17 24.917 -1.866 1.040 1.00 0.00 C ATOM 193 C ILE A 17 25.821 -1.298 -0.048 1.00 0.00 C ATOM 194 O ILE A 17 26.642 -2.014 -0.621 1.00 0.00 O ATOM 195 CB ILE A 17 23.883 -2.801 0.409 1.00 0.00 C ATOM 196 CG1 ILE A 17 24.604 -3.937 -0.322 1.00 0.00 C ATOM 197 CG2 ILE A 17 23.026 -2.017 -0.587 1.00 0.00 C ATOM 198 CD1 ILE A 17 23.619 -5.076 -0.593 1.00 0.00 C ATOM 0 H ILE A 17 23.284 -0.615 1.463 1.00 0.00 H new ATOM 0 HA ILE A 17 25.529 -2.424 1.748 1.00 0.00 H new ATOM 0 HB ILE A 17 23.244 -3.216 1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 17 25.022 -3.572 -1.260 1.00 0.00 H new ATOM 0 HG13 ILE A 17 25.438 -4.299 0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 17 22.289 -2.683 -1.036 1.00 0.00 H new ATOM 0 HG22 ILE A 17 22.514 -1.207 -0.068 1.00 0.00 H new ATOM 0 HG23 ILE A 17 23.663 -1.602 -1.367 1.00 0.00 H new ATOM 0 HD11 ILE A 17 24.132 -5.885 -1.113 1.00 0.00 H new ATOM 0 HD12 ILE A 17 23.222 -5.447 0.352 1.00 0.00 H new ATOM 0 HD13 ILE A 17 22.800 -4.709 -1.211 1.00 0.00 H new ATOM 210 N LYS A 18 25.664 -0.010 -0.330 1.00 0.00 N ATOM 211 CA LYS A 18 26.472 0.638 -1.355 1.00 0.00 C ATOM 212 C LYS A 18 26.481 -0.209 -2.625 1.00 0.00 C ATOM 213 O LYS A 18 27.320 -1.094 -2.789 1.00 0.00 O ATOM 214 CB LYS A 18 27.905 0.834 -0.839 1.00 0.00 C ATOM 215 CG LYS A 18 28.831 1.323 -1.966 1.00 0.00 C ATOM 216 CD LYS A 18 28.336 2.661 -2.532 1.00 0.00 C ATOM 217 CE LYS A 18 28.268 3.712 -1.417 1.00 0.00 C ATOM 218 NZ LYS A 18 26.914 3.692 -0.794 1.00 0.00 N ATOM 0 H LYS A 18 24.991 0.601 0.132 1.00 0.00 H new ATOM 0 HA LYS A 18 26.042 1.612 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.906 1.556 -0.022 1.00 0.00 H new ATOM 0 HB3 LYS A 18 28.282 -0.105 -0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 18 29.846 1.436 -1.586 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.870 0.578 -2.761 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.006 3.001 -3.322 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.352 2.533 -2.982 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.029 3.508 -0.664 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.478 4.702 -1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 26.727 4.609 -0.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 26.197 3.516 -1.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 26.872 2.937 -0.080 1.00 0.00 H new ATOM 232 N TYR A 19 25.534 0.065 -3.517 1.00 0.00 N ATOM 233 CA TYR A 19 25.436 -0.680 -4.768 1.00 0.00 C ATOM 234 C TYR A 19 26.820 -0.897 -5.374 1.00 0.00 C ATOM 235 O TYR A 19 27.481 0.088 -5.659 1.00 0.00 O ATOM 236 CB TYR A 19 24.556 0.080 -5.762 1.00 0.00 C ATOM 237 CG TYR A 19 23.158 0.208 -5.205 1.00 0.00 C ATOM 238 CD1 TYR A 19 22.157 -0.682 -5.613 1.00 0.00 C ATOM 239 CD2 TYR A 19 22.862 1.218 -4.282 1.00 0.00 C ATOM 240 CE1 TYR A 19 20.861 -0.563 -5.097 1.00 0.00 C ATOM 241 CE2 TYR A 19 21.566 1.338 -3.766 1.00 0.00 C ATOM 242 CZ TYR A 19 20.565 0.447 -4.174 1.00 0.00 C ATOM 243 OH TYR A 19 19.288 0.564 -3.666 1.00 0.00 O ATOM 244 OXT TYR A 19 27.197 -2.044 -5.545 1.00 0.00 O ATOM 0 H TYR A 19 24.828 0.792 -3.399 1.00 0.00 H new ATOM 0 HA TYR A 19 24.989 -1.651 -4.555 1.00 0.00 H new ATOM 0 HB2 TYR A 19 24.975 1.068 -5.952 1.00 0.00 H new ATOM 0 HB3 TYR A 19 24.531 -0.445 -6.717 1.00 0.00 H new ATOM 0 HD1 TYR A 19 22.385 -1.461 -6.326 1.00 0.00 H new ATOM 0 HD2 TYR A 19 23.634 1.905 -3.968 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.090 -1.250 -5.411 1.00 0.00 H new ATOM 0 HE2 TYR A 19 21.338 2.117 -3.054 1.00 0.00 H new ATOM 0 HH TYR A 19 19.253 1.315 -3.038 1.00 0.00 H new TER 254 TYR A 19