USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 134 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= -0.0237 (180deg=-0.199) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.853 12.232 18.634 1.00 0.00 N ATOM 2 CA GLY A 1 17.640 10.960 17.973 1.00 0.00 C ATOM 3 C GLY A 1 17.327 10.954 16.483 1.00 0.00 C ATOM 4 O GLY A 1 17.147 9.873 15.927 1.00 0.00 O ATOM 0 H2 GLY A 1 18.055 12.070 19.641 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.533 10.355 18.126 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.821 10.454 18.485 1.00 0.00 H new ATOM 8 N GLY A 2 17.107 12.096 15.827 1.00 0.00 N ATOM 9 CA GLY A 2 16.697 12.177 14.440 1.00 0.00 C ATOM 10 C GLY A 2 16.910 13.495 13.709 1.00 0.00 C ATOM 11 O GLY A 2 17.787 14.267 14.089 1.00 0.00 O ATOM 0 H GLY A 2 17.215 13.010 16.266 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.227 11.400 13.889 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.635 11.935 14.391 1.00 0.00 H new ATOM 15 N VAL A 3 16.195 13.722 12.604 1.00 0.00 N ATOM 16 CA VAL A 3 16.182 14.971 11.869 1.00 0.00 C ATOM 17 C VAL A 3 15.051 15.837 12.403 1.00 0.00 C ATOM 18 O VAL A 3 14.061 15.319 12.916 1.00 0.00 O ATOM 19 CB VAL A 3 16.009 14.641 10.389 1.00 0.00 C ATOM 20 CG1 VAL A 3 15.953 15.894 9.520 1.00 0.00 C ATOM 21 CG2 VAL A 3 17.176 13.794 9.891 1.00 0.00 C ATOM 0 H VAL A 3 15.592 13.012 12.190 1.00 0.00 H new ATOM 0 HA VAL A 3 17.111 15.528 11.991 1.00 0.00 H new ATOM 0 HB VAL A 3 15.066 14.101 10.306 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.829 15.607 8.476 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.111 16.513 9.828 1.00 0.00 H new ATOM 0 HG13 VAL A 3 16.879 16.458 9.634 1.00 0.00 H new ATOM 0 HG21 VAL A 3 17.036 13.568 8.834 1.00 0.00 H new ATOM 0 HG22 VAL A 3 18.108 14.344 10.025 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.219 12.864 10.458 1.00 0.00 H new ATOM 31 N GLY A 4 15.183 17.164 12.342 1.00 0.00 N ATOM 32 CA GLY A 4 14.233 18.083 12.935 1.00 0.00 C ATOM 33 C GLY A 4 14.739 19.495 13.197 1.00 0.00 C ATOM 34 O GLY A 4 15.847 19.860 12.811 1.00 0.00 O ATOM 0 H GLY A 4 15.962 17.626 11.873 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.363 18.146 12.281 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.891 17.660 13.880 1.00 0.00 H new ATOM 38 N LYS A 5 13.957 20.283 13.938 1.00 0.00 N ATOM 39 CA LYS A 5 14.213 21.622 14.430 1.00 0.00 C ATOM 40 C LYS A 5 15.248 21.653 15.545 1.00 0.00 C ATOM 41 O LYS A 5 16.370 22.131 15.393 1.00 0.00 O ATOM 42 CB LYS A 5 12.893 22.257 14.857 1.00 0.00 C ATOM 43 CG LYS A 5 11.920 22.522 13.712 1.00 0.00 C ATOM 44 CD LYS A 5 10.586 23.056 14.225 1.00 0.00 C ATOM 45 CE LYS A 5 9.693 23.447 13.051 1.00 0.00 C ATOM 46 NZ LYS A 5 9.383 22.295 12.190 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.037 19.958 14.234 1.00 0.00 H new ATOM 0 HA LYS A 5 14.648 22.208 13.620 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.409 21.605 15.585 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.104 23.199 15.363 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.359 23.240 13.019 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.754 21.601 13.153 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.091 22.298 14.832 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.754 23.920 14.868 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.766 23.878 13.428 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.187 24.219 12.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.633 22.555 11.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.236 22.015 11.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.061 21.499 12.777 1.00 0.00 H new ATOM 60 N ILE A 6 14.853 21.152 16.718 1.00 0.00 N ATOM 61 CA ILE A 6 15.537 21.360 17.978 1.00 0.00 C ATOM 62 C ILE A 6 16.412 20.179 18.371 1.00 0.00 C ATOM 63 O ILE A 6 16.040 19.027 18.158 1.00 0.00 O ATOM 64 CB ILE A 6 14.490 21.684 19.040 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.444 20.594 19.256 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.824 23.021 18.730 1.00 0.00 C ATOM 67 CD1 ILE A 6 12.598 20.756 20.515 1.00 0.00 C ATOM 0 H ILE A 6 14.019 20.572 16.810 1.00 0.00 H new ATOM 0 HA ILE A 6 16.227 22.198 17.878 1.00 0.00 H new ATOM 0 HB ILE A 6 15.033 21.746 19.983 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.781 20.570 18.391 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.949 19.629 19.297 1.00 0.00 H new ATOM 0 HG21 ILE A 6 13.079 23.242 19.494 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.577 23.809 18.719 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.339 22.969 17.755 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.884 19.935 20.582 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.245 20.747 21.392 1.00 0.00 H new ATOM 0 HD13 ILE A 6 12.059 21.702 20.472 1.00 0.00 H new ATOM 79 N ILE A 7 17.604 20.472 18.898 1.00 0.00 N ATOM 80 CA ILE A 7 18.681 19.536 19.150 1.00 0.00 C ATOM 81 C ILE A 7 18.340 18.534 20.244 1.00 0.00 C ATOM 82 O ILE A 7 17.680 18.875 21.223 1.00 0.00 O ATOM 83 CB ILE A 7 19.973 20.297 19.431 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.225 19.509 19.058 1.00 0.00 C ATOM 85 CG2 ILE A 7 20.108 20.750 20.882 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.509 19.616 17.562 1.00 0.00 C ATOM 0 H ILE A 7 17.848 21.424 19.172 1.00 0.00 H new ATOM 0 HA ILE A 7 18.829 18.937 18.252 1.00 0.00 H new ATOM 0 HB ILE A 7 19.897 21.177 18.792 1.00 0.00 H new ATOM 0 HG12 ILE A 7 22.078 19.885 19.622 1.00 0.00 H new ATOM 0 HG13 ILE A 7 21.097 18.462 19.334 1.00 0.00 H new ATOM 0 HG21 ILE A 7 21.049 21.284 21.010 1.00 0.00 H new ATOM 0 HG22 ILE A 7 19.279 21.410 21.136 1.00 0.00 H new ATOM 0 HG23 ILE A 7 20.093 19.880 21.538 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.406 19.046 17.320 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.664 19.217 17.002 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.660 20.662 17.294 1.00 0.00 H new ATOM 98 N GLU A 8 18.839 17.304 20.105 1.00 0.00 N ATOM 99 CA GLU A 8 18.537 16.133 20.903 1.00 0.00 C ATOM 100 C GLU A 8 19.704 15.720 21.789 1.00 0.00 C ATOM 101 O GLU A 8 19.515 15.131 22.851 1.00 0.00 O ATOM 102 CB GLU A 8 18.127 15.033 19.927 1.00 0.00 C ATOM 103 CG GLU A 8 17.624 13.745 20.572 1.00 0.00 C ATOM 104 CD GLU A 8 17.064 12.725 19.591 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.931 12.256 19.834 1.00 0.00 O ATOM 0 H GLU A 8 19.517 17.094 19.372 1.00 0.00 H new ATOM 0 HA GLU A 8 17.726 16.344 21.601 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.346 15.422 19.274 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.982 14.794 19.295 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.444 13.286 21.125 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.850 13.995 21.298 1.00 0.00 H new ATOM 112 N TYR A 9 20.953 15.971 21.390 1.00 0.00 N ATOM 113 CA TYR A 9 22.108 15.325 21.980 1.00 0.00 C ATOM 114 C TYR A 9 22.344 15.614 23.456 1.00 0.00 C ATOM 115 O TYR A 9 22.920 14.787 24.160 1.00 0.00 O ATOM 116 CB TYR A 9 23.366 15.522 21.139 1.00 0.00 C ATOM 117 CG TYR A 9 24.350 16.571 21.601 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.668 16.211 21.908 1.00 0.00 C ATOM 119 CD2 TYR A 9 23.956 17.903 21.776 1.00 0.00 C ATOM 120 CE1 TYR A 9 26.575 17.166 22.385 1.00 0.00 C ATOM 121 CE2 TYR A 9 24.837 18.892 22.227 1.00 0.00 C ATOM 122 CZ TYR A 9 26.168 18.510 22.490 1.00 0.00 C ATOM 123 OH TYR A 9 27.033 19.489 22.883 1.00 0.00 O ATOM 0 H TYR A 9 21.183 16.631 20.647 1.00 0.00 H new ATOM 0 HA TYR A 9 21.855 14.265 21.964 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.890 14.568 21.087 1.00 0.00 H new ATOM 0 HB3 TYR A 9 23.058 15.772 20.124 1.00 0.00 H new ATOM 0 HD1 TYR A 9 25.988 15.188 21.776 1.00 0.00 H new ATOM 0 HD2 TYR A 9 22.935 18.177 21.555 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.575 16.875 22.669 1.00 0.00 H new ATOM 0 HE2 TYR A 9 24.509 19.911 22.368 1.00 0.00 H new ATOM 0 HH TYR A 9 26.568 20.352 22.894 1.00 0.00 H new ATOM 133 N PHE A 10 21.782 16.715 23.960 1.00 0.00 N ATOM 134 CA PHE A 10 21.704 17.080 25.360 1.00 0.00 C ATOM 135 C PHE A 10 21.116 15.989 26.244 1.00 0.00 C ATOM 136 O PHE A 10 21.401 15.969 27.440 1.00 0.00 O ATOM 137 CB PHE A 10 20.936 18.394 25.467 1.00 0.00 C ATOM 138 CG PHE A 10 19.430 18.282 25.459 1.00 0.00 C ATOM 139 CD1 PHE A 10 18.746 18.043 24.261 1.00 0.00 C ATOM 140 CD2 PHE A 10 18.714 18.395 26.657 1.00 0.00 C ATOM 141 CE1 PHE A 10 17.354 17.892 24.258 1.00 0.00 C ATOM 142 CE2 PHE A 10 17.322 18.248 26.656 1.00 0.00 C ATOM 143 CZ PHE A 10 16.640 18.014 25.456 1.00 0.00 C ATOM 0 H PHE A 10 21.345 17.412 23.357 1.00 0.00 H new ATOM 0 HA PHE A 10 22.717 17.210 25.742 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.239 18.895 26.386 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.237 19.037 24.640 1.00 0.00 H new ATOM 0 HD1 PHE A 10 19.295 17.975 23.334 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.235 18.595 27.581 1.00 0.00 H new ATOM 0 HE1 PHE A 10 16.833 17.682 23.335 1.00 0.00 H new ATOM 0 HE2 PHE A 10 16.773 18.315 27.583 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.563 17.928 25.454 1.00 0.00 H new ATOM 153 N ILE A 11 20.286 15.099 25.696 1.00 0.00 N ATOM 154 CA ILE A 11 19.785 13.874 26.287 1.00 0.00 C ATOM 155 C ILE A 11 20.148 12.653 25.453 1.00 0.00 C ATOM 156 O ILE A 11 20.127 11.545 25.984 1.00 0.00 O ATOM 157 CB ILE A 11 18.283 13.889 26.557 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.475 14.342 25.344 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.003 14.778 27.765 1.00 0.00 C ATOM 160 CD1 ILE A 11 15.983 14.055 25.486 1.00 0.00 C ATOM 0 H ILE A 11 19.923 15.235 24.753 1.00 0.00 H new ATOM 0 HA ILE A 11 20.282 13.808 27.255 1.00 0.00 H new ATOM 0 HB ILE A 11 17.965 12.868 26.768 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.622 15.412 25.194 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.854 13.841 24.453 1.00 0.00 H new ATOM 0 HG21 ILE A 11 16.932 14.794 27.964 1.00 0.00 H new ATOM 0 HG22 ILE A 11 18.528 14.385 28.635 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.349 15.791 27.559 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.460 14.399 24.594 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.829 12.983 25.607 1.00 0.00 H new ATOM 0 HD13 ILE A 11 15.593 14.578 26.359 1.00 0.00 H new ATOM 172 N GLY A 12 20.500 12.827 24.177 1.00 0.00 N ATOM 173 CA GLY A 12 20.911 11.812 23.229 1.00 0.00 C ATOM 174 C GLY A 12 22.421 11.622 23.222 1.00 0.00 C ATOM 175 O GLY A 12 23.014 11.317 24.255 1.00 0.00 O ATOM 0 H GLY A 12 20.502 13.756 23.756 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.427 10.867 23.476 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.575 12.091 22.230 1.00 0.00 H new ATOM 179 N GLY A 13 23.072 11.756 22.065 1.00 0.00 N ATOM 180 CA GLY A 13 24.501 11.538 21.964 1.00 0.00 C ATOM 181 C GLY A 13 25.221 11.751 20.640 1.00 0.00 C ATOM 182 O GLY A 13 26.450 11.728 20.651 1.00 0.00 O ATOM 0 H GLY A 13 22.623 12.016 21.187 1.00 0.00 H new ATOM 0 HA2 GLY A 13 24.979 12.187 22.698 1.00 0.00 H new ATOM 0 HA3 GLY A 13 24.693 10.511 22.273 1.00 0.00 H new ATOM 186 N GLY A 14 24.528 11.957 19.518 1.00 0.00 N ATOM 187 CA GLY A 14 25.166 12.325 18.271 1.00 0.00 C ATOM 188 C GLY A 14 24.434 11.919 16.999 1.00 0.00 C ATOM 189 O GLY A 14 25.007 11.190 16.192 1.00 0.00 O ATOM 0 H GLY A 14 23.513 11.872 19.457 1.00 0.00 H new ATOM 0 HA2 GLY A 14 25.299 13.407 18.260 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.161 11.881 18.251 1.00 0.00 H new ATOM 193 N VAL A 15 23.182 12.352 16.835 1.00 0.00 N ATOM 194 CA VAL A 15 22.334 12.103 15.687 1.00 0.00 C ATOM 195 C VAL A 15 21.751 13.408 15.163 1.00 0.00 C ATOM 196 O VAL A 15 21.778 13.629 13.954 1.00 0.00 O ATOM 197 CB VAL A 15 21.231 11.069 15.896 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.501 10.659 14.620 1.00 0.00 C ATOM 199 CG2 VAL A 15 21.761 9.781 16.518 1.00 0.00 C ATOM 0 H VAL A 15 22.715 12.917 17.544 1.00 0.00 H new ATOM 0 HA VAL A 15 22.995 11.656 14.944 1.00 0.00 H new ATOM 0 HB VAL A 15 20.535 11.581 16.561 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.735 9.922 14.860 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.034 11.535 14.171 1.00 0.00 H new ATOM 0 HG13 VAL A 15 21.213 10.226 13.917 1.00 0.00 H new ATOM 0 HG21 VAL A 15 20.941 9.075 16.648 1.00 0.00 H new ATOM 0 HG22 VAL A 15 22.515 9.344 15.863 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.207 10.002 17.488 1.00 0.00 H new ATOM 209 N GLY A 16 21.258 14.301 16.025 1.00 0.00 N ATOM 210 CA GLY A 16 20.756 15.620 15.696 1.00 0.00 C ATOM 211 C GLY A 16 19.645 16.137 16.598 1.00 0.00 C ATOM 212 O GLY A 16 19.910 16.751 17.629 1.00 0.00 O ATOM 0 H GLY A 16 21.199 14.104 17.024 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.586 16.325 15.729 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.391 15.606 14.669 1.00 0.00 H new ATOM 216 N ARG A 17 18.391 15.925 16.192 1.00 0.00 N ATOM 217 CA ARG A 17 17.217 16.658 16.621 1.00 0.00 C ATOM 218 C ARG A 17 16.049 15.762 17.010 1.00 0.00 C ATOM 219 O ARG A 17 16.050 14.567 16.724 1.00 0.00 O ATOM 220 CB ARG A 17 16.805 17.612 15.504 1.00 0.00 C ATOM 221 CG ARG A 17 17.759 18.786 15.303 1.00 0.00 C ATOM 222 CD ARG A 17 18.739 18.639 14.142 1.00 0.00 C ATOM 223 NE ARG A 17 19.705 19.738 14.136 1.00 0.00 N ATOM 224 CZ ARG A 17 20.583 20.003 13.159 1.00 0.00 C ATOM 225 NH1 ARG A 17 20.741 19.242 12.068 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 21.425 21.040 13.264 1.00 0.00 N ATOM 0 H ARG A 17 18.164 15.194 15.517 1.00 0.00 H new ATOM 0 HA ARG A 17 17.482 17.207 17.525 1.00 0.00 H new ATOM 0 HB2 ARG A 17 16.733 17.053 14.571 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.810 18.000 15.721 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.169 19.689 15.147 1.00 0.00 H new ATOM 0 HG3 ARG A 17 18.328 18.932 16.221 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.264 17.687 14.222 1.00 0.00 H new ATOM 0 HD3 ARG A 17 18.193 18.624 13.199 1.00 0.00 H new ATOM 0 HE ARG A 17 19.711 20.357 14.947 1.00 0.00 H new ATOM 0 HH11 ARG A 17 20.173 18.404 11.944 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.429 19.501 11.361 1.00 0.00 H new ATOM 0 HH21 ARG A 17 21.401 21.635 14.092 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.090 21.235 12.516 1.00 0.00 H new ATOM 240 N TYR A 18 15.013 16.336 17.626 1.00 0.00 N ATOM 241 CA TYR A 18 13.905 15.567 18.155 1.00 0.00 C ATOM 242 C TYR A 18 12.573 16.301 18.107 1.00 0.00 C ATOM 243 O TYR A 18 11.619 15.799 18.697 1.00 0.00 O ATOM 244 CB TYR A 18 14.206 15.105 19.578 1.00 0.00 C ATOM 245 CG TYR A 18 13.889 16.063 20.702 1.00 0.00 C ATOM 246 CD1 TYR A 18 14.628 17.234 20.910 1.00 0.00 C ATOM 247 CD2 TYR A 18 12.879 15.715 21.607 1.00 0.00 C ATOM 248 CE1 TYR A 18 14.426 18.014 22.055 1.00 0.00 C ATOM 249 CE2 TYR A 18 12.610 16.525 22.716 1.00 0.00 C ATOM 250 CZ TYR A 18 13.396 17.669 22.953 1.00 0.00 C ATOM 251 OH TYR A 18 13.156 18.426 24.062 1.00 0.00 O ATOM 0 H TYR A 18 14.927 17.342 17.767 1.00 0.00 H new ATOM 0 HA TYR A 18 13.799 14.701 17.502 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.654 14.182 19.756 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.266 14.858 19.635 1.00 0.00 H new ATOM 0 HD1 TYR A 18 15.362 17.539 20.179 1.00 0.00 H new ATOM 0 HD2 TYR A 18 12.303 14.815 21.448 1.00 0.00 H new ATOM 0 HE1 TYR A 18 15.053 18.872 22.248 1.00 0.00 H new ATOM 0 HE2 TYR A 18 11.802 16.274 23.388 1.00 0.00 H new ATOM 0 HH TYR A 18 12.409 18.041 24.566 1.00 0.00 H new ATOM 261 N GLY A 19 12.431 17.420 17.393 1.00 0.00 N ATOM 262 CA GLY A 19 11.213 18.202 17.337 1.00 0.00 C ATOM 263 C GLY A 19 11.194 19.158 16.152 1.00 0.00 C ATOM 264 O GLY A 19 10.360 20.089 16.171 1.00 0.00 O ATOM 265 OXT GLY A 19 11.912 18.884 15.166 1.00 0.00 O ATOM 0 H GLY A 19 13.184 17.810 16.826 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.356 17.531 17.274 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.106 18.770 18.261 1.00 0.00 H new TER 269 GLY A 19