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 H2 : 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= 0.254 (180deg=0.129) 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 17.054 12.493 19.149 1.00 0.00 N ATOM 2 CA GLY A 1 18.152 12.622 18.214 1.00 0.00 C ATOM 3 C GLY A 1 17.708 12.332 16.787 1.00 0.00 C ATOM 4 O GLY A 1 16.785 11.559 16.542 1.00 0.00 O ATOM 0 H3 GLY A 1 17.392 12.697 20.111 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.563 13.630 18.270 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.952 11.936 18.494 1.00 0.00 H new ATOM 8 N GLY A 2 18.419 12.920 15.822 1.00 0.00 N ATOM 9 CA GLY A 2 18.102 12.869 14.409 1.00 0.00 C ATOM 10 C GLY A 2 17.768 14.222 13.796 1.00 0.00 C ATOM 11 O GLY A 2 18.263 15.253 14.245 1.00 0.00 O ATOM 0 H GLY A 2 19.260 13.462 16.019 1.00 0.00 H new ATOM 0 HA2 GLY A 2 18.948 12.439 13.873 1.00 0.00 H new ATOM 0 HA3 GLY A 2 17.257 12.197 14.262 1.00 0.00 H new ATOM 15 N VAL A 3 16.938 14.231 12.751 1.00 0.00 N ATOM 16 CA VAL A 3 16.358 15.402 12.124 1.00 0.00 C ATOM 17 C VAL A 3 15.327 16.030 13.051 1.00 0.00 C ATOM 18 O VAL A 3 14.653 15.322 13.797 1.00 0.00 O ATOM 19 CB VAL A 3 15.722 14.980 10.803 1.00 0.00 C ATOM 20 CG1 VAL A 3 15.021 16.140 10.103 1.00 0.00 C ATOM 21 CG2 VAL A 3 16.798 14.467 9.849 1.00 0.00 C ATOM 0 H VAL A 3 16.640 13.366 12.299 1.00 0.00 H new ATOM 0 HA VAL A 3 17.128 16.148 11.929 1.00 0.00 H new ATOM 0 HB VAL A 3 14.992 14.207 11.043 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.584 15.790 9.168 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.234 16.531 10.747 1.00 0.00 H new ATOM 0 HG13 VAL A 3 15.744 16.929 9.893 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.337 14.167 8.908 1.00 0.00 H new ATOM 0 HG22 VAL A 3 17.525 15.257 9.662 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.301 13.610 10.296 1.00 0.00 H new ATOM 31 N GLY A 4 15.157 17.354 13.036 1.00 0.00 N ATOM 32 CA GLY A 4 14.163 18.044 13.833 1.00 0.00 C ATOM 33 C GLY A 4 14.559 19.495 14.068 1.00 0.00 C ATOM 34 O GLY A 4 15.578 19.948 13.553 1.00 0.00 O ATOM 0 H GLY A 4 15.719 17.979 12.458 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.197 18.005 13.329 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.044 17.537 14.790 1.00 0.00 H new ATOM 38 N LYS A 5 13.793 20.208 14.898 1.00 0.00 N ATOM 39 CA LYS A 5 13.932 21.609 15.243 1.00 0.00 C ATOM 40 C LYS A 5 14.851 21.818 16.438 1.00 0.00 C ATOM 41 O LYS A 5 16.007 22.205 16.283 1.00 0.00 O ATOM 42 CB LYS A 5 12.524 22.161 15.445 1.00 0.00 C ATOM 43 CG LYS A 5 11.660 22.105 14.188 1.00 0.00 C ATOM 44 CD LYS A 5 10.177 22.244 14.520 1.00 0.00 C ATOM 45 CE LYS A 5 9.286 21.511 13.521 1.00 0.00 C ATOM 46 NZ LYS A 5 9.521 20.059 13.492 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.002 19.780 15.378 1.00 0.00 H new ATOM 0 HA LYS A 5 14.422 22.161 14.441 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.033 21.599 16.239 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.593 23.195 15.783 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.957 22.901 13.506 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.831 21.161 13.670 1.00 0.00 H new ATOM 0 HD2 LYS A 5 9.993 21.854 15.521 1.00 0.00 H new ATOM 0 HD3 LYS A 5 9.908 23.300 14.536 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.241 21.699 13.770 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.455 21.920 12.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.770 19.597 12.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.443 19.865 13.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.517 19.687 14.463 1.00 0.00 H new ATOM 60 N ILE A 6 14.327 21.558 17.638 1.00 0.00 N ATOM 61 CA ILE A 6 14.989 21.705 18.918 1.00 0.00 C ATOM 62 C ILE A 6 15.968 20.564 19.157 1.00 0.00 C ATOM 63 O ILE A 6 15.740 19.418 18.777 1.00 0.00 O ATOM 64 CB ILE A 6 13.972 21.811 20.051 1.00 0.00 C ATOM 65 CG1 ILE A 6 12.809 20.830 19.932 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.424 23.235 20.097 1.00 0.00 C ATOM 67 CD1 ILE A 6 11.944 20.716 21.184 1.00 0.00 C ATOM 0 H ILE A 6 13.370 21.219 17.738 1.00 0.00 H new ATOM 0 HA ILE A 6 15.560 22.634 18.899 1.00 0.00 H new ATOM 0 HB ILE A 6 14.500 21.555 20.969 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.178 21.134 19.097 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.206 19.844 19.689 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.696 23.319 20.904 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.242 23.934 20.271 1.00 0.00 H new ATOM 0 HG23 ILE A 6 12.942 23.470 19.148 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.143 19.998 21.009 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.557 20.379 22.020 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.513 21.689 21.419 1.00 0.00 H new ATOM 79 N ILE A 7 17.116 20.908 19.747 1.00 0.00 N ATOM 80 CA ILE A 7 18.252 20.034 19.961 1.00 0.00 C ATOM 81 C ILE A 7 17.931 18.840 20.849 1.00 0.00 C ATOM 82 O ILE A 7 17.148 18.951 21.789 1.00 0.00 O ATOM 83 CB ILE A 7 19.465 20.839 20.418 1.00 0.00 C ATOM 84 CG1 ILE A 7 20.823 20.273 20.013 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.503 21.163 21.909 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.055 20.403 18.510 1.00 0.00 C ATOM 0 H ILE A 7 17.277 21.851 20.102 1.00 0.00 H new ATOM 0 HA ILE A 7 18.512 19.583 19.003 1.00 0.00 H new ATOM 0 HB ILE A 7 19.304 21.763 19.863 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.613 20.797 20.551 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.883 19.224 20.302 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.402 21.737 22.134 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.623 21.748 22.177 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.511 20.236 22.483 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.031 19.990 18.256 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.279 19.857 17.974 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.021 21.455 18.226 1.00 0.00 H new ATOM 98 N GLU A 8 18.586 17.706 20.590 1.00 0.00 N ATOM 99 CA GLU A 8 18.519 16.453 21.315 1.00 0.00 C ATOM 100 C GLU A 8 19.875 16.097 21.906 1.00 0.00 C ATOM 101 O GLU A 8 19.964 15.106 22.628 1.00 0.00 O ATOM 102 CB GLU A 8 17.990 15.380 20.368 1.00 0.00 C ATOM 103 CG GLU A 8 17.990 13.960 20.928 1.00 0.00 C ATOM 104 CD GLU A 8 16.883 13.110 20.320 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.920 12.827 21.065 1.00 0.00 O ATOM 0 H GLU A 8 19.228 17.645 19.800 1.00 0.00 H new ATOM 0 HA GLU A 8 17.837 16.537 22.161 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.971 15.641 20.083 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.589 15.394 19.458 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.955 13.493 20.733 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.867 13.997 22.010 1.00 0.00 H new ATOM 112 N TYR A 9 20.926 16.883 21.660 1.00 0.00 N ATOM 113 CA TYR A 9 22.303 16.692 22.069 1.00 0.00 C ATOM 114 C TYR A 9 22.460 16.111 23.467 1.00 0.00 C ATOM 115 O TYR A 9 23.082 15.060 23.606 1.00 0.00 O ATOM 116 CB TYR A 9 22.965 18.065 21.988 1.00 0.00 C ATOM 117 CG TYR A 9 24.330 18.116 22.632 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.451 17.666 21.926 1.00 0.00 C ATOM 119 CD2 TYR A 9 24.509 18.677 23.902 1.00 0.00 C ATOM 120 CE1 TYR A 9 26.705 17.665 22.549 1.00 0.00 C ATOM 121 CE2 TYR A 9 25.774 18.756 24.496 1.00 0.00 C ATOM 122 CZ TYR A 9 26.898 18.241 23.820 1.00 0.00 C ATOM 123 OH TYR A 9 28.120 18.225 24.427 1.00 0.00 O ATOM 0 H TYR A 9 20.816 17.742 21.122 1.00 0.00 H new ATOM 0 HA TYR A 9 22.770 15.959 21.411 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.055 18.355 20.941 1.00 0.00 H new ATOM 0 HB3 TYR A 9 22.318 18.800 22.467 1.00 0.00 H new ATOM 0 HD1 TYR A 9 25.350 17.322 20.907 1.00 0.00 H new ATOM 0 HD2 TYR A 9 23.651 19.058 24.436 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.545 17.212 22.043 1.00 0.00 H new ATOM 0 HE2 TYR A 9 25.888 19.210 25.469 1.00 0.00 H new ATOM 0 HH TYR A 9 28.059 18.671 25.298 1.00 0.00 H new ATOM 133 N PHE A 10 21.847 16.730 24.478 1.00 0.00 N ATOM 134 CA PHE A 10 21.931 16.415 25.890 1.00 0.00 C ATOM 135 C PHE A 10 21.182 15.155 26.301 1.00 0.00 C ATOM 136 O PHE A 10 21.368 14.731 27.439 1.00 0.00 O ATOM 137 CB PHE A 10 21.482 17.642 26.677 1.00 0.00 C ATOM 138 CG PHE A 10 20.040 18.053 26.497 1.00 0.00 C ATOM 139 CD1 PHE A 10 19.617 18.712 25.337 1.00 0.00 C ATOM 140 CD2 PHE A 10 19.094 17.706 27.469 1.00 0.00 C ATOM 141 CE1 PHE A 10 18.251 18.939 25.130 1.00 0.00 C ATOM 142 CE2 PHE A 10 17.737 18.012 27.310 1.00 0.00 C ATOM 143 CZ PHE A 10 17.314 18.615 26.119 1.00 0.00 C ATOM 0 H PHE A 10 21.233 17.526 24.308 1.00 0.00 H new ATOM 0 HA PHE A 10 22.969 16.176 26.122 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.656 17.453 27.736 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.116 18.482 26.395 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.340 19.043 24.606 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.418 17.191 28.361 1.00 0.00 H new ATOM 0 HE1 PHE A 10 17.916 19.369 24.197 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.028 17.787 28.093 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.267 18.830 25.963 1.00 0.00 H new ATOM 153 N ILE A 11 20.320 14.540 25.488 1.00 0.00 N ATOM 154 CA ILE A 11 19.450 13.454 25.892 1.00 0.00 C ATOM 155 C ILE A 11 19.391 12.253 24.959 1.00 0.00 C ATOM 156 O ILE A 11 18.959 11.198 25.417 1.00 0.00 O ATOM 157 CB ILE A 11 18.033 13.946 26.172 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.490 14.912 25.123 1.00 0.00 C ATOM 159 CG2 ILE A 11 17.989 14.454 27.610 1.00 0.00 C ATOM 160 CD1 ILE A 11 15.975 15.090 25.086 1.00 0.00 C ATOM 0 H ILE A 11 20.212 14.797 24.507 1.00 0.00 H new ATOM 0 HA ILE A 11 19.923 13.090 26.804 1.00 0.00 H new ATOM 0 HB ILE A 11 17.332 13.116 26.080 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.945 15.888 25.289 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.818 14.570 24.141 1.00 0.00 H new ATOM 0 HG21 ILE A 11 16.985 14.813 27.839 1.00 0.00 H new ATOM 0 HG22 ILE A 11 18.248 13.643 28.291 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.702 15.270 27.730 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.711 15.799 24.301 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.501 14.130 24.882 1.00 0.00 H new ATOM 0 HD13 ILE A 11 15.630 15.468 26.048 1.00 0.00 H new ATOM 172 N GLY A 12 19.756 12.397 23.683 1.00 0.00 N ATOM 173 CA GLY A 12 19.655 11.346 22.690 1.00 0.00 C ATOM 174 C GLY A 12 20.992 10.869 22.143 1.00 0.00 C ATOM 175 O GLY A 12 21.154 10.729 20.932 1.00 0.00 O ATOM 0 H GLY A 12 20.136 13.268 23.312 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.132 10.497 23.129 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.044 11.703 21.861 1.00 0.00 H new ATOM 179 N GLY A 13 21.954 10.595 23.027 1.00 0.00 N ATOM 180 CA GLY A 13 23.273 10.115 22.667 1.00 0.00 C ATOM 181 C GLY A 13 24.159 11.204 22.076 1.00 0.00 C ATOM 182 O GLY A 13 25.023 11.762 22.749 1.00 0.00 O ATOM 0 H GLY A 13 21.826 10.706 24.033 1.00 0.00 H new ATOM 0 HA2 GLY A 13 23.757 9.700 23.551 1.00 0.00 H new ATOM 0 HA3 GLY A 13 23.175 9.303 21.947 1.00 0.00 H new ATOM 186 N GLY A 14 23.915 11.502 20.798 1.00 0.00 N ATOM 187 CA GLY A 14 24.676 12.421 19.976 1.00 0.00 C ATOM 188 C GLY A 14 24.403 12.263 18.486 1.00 0.00 C ATOM 189 O GLY A 14 25.231 11.759 17.731 1.00 0.00 O ATOM 0 H GLY A 14 23.137 11.081 20.289 1.00 0.00 H new ATOM 0 HA2 GLY A 14 24.443 13.443 20.275 1.00 0.00 H new ATOM 0 HA3 GLY A 14 25.739 12.269 20.162 1.00 0.00 H new ATOM 193 N VAL A 15 23.216 12.667 18.030 1.00 0.00 N ATOM 194 CA VAL A 15 22.843 12.715 16.630 1.00 0.00 C ATOM 195 C VAL A 15 22.461 14.125 16.205 1.00 0.00 C ATOM 196 O VAL A 15 23.078 14.640 15.275 1.00 0.00 O ATOM 197 CB VAL A 15 21.762 11.699 16.275 1.00 0.00 C ATOM 198 CG1 VAL A 15 21.478 11.641 14.776 1.00 0.00 C ATOM 199 CG2 VAL A 15 22.223 10.310 16.707 1.00 0.00 C ATOM 0 H VAL A 15 22.469 12.978 18.651 1.00 0.00 H new ATOM 0 HA VAL A 15 23.726 12.429 16.059 1.00 0.00 H new ATOM 0 HB VAL A 15 20.852 12.010 16.789 1.00 0.00 H new ATOM 0 HG11 VAL A 15 20.701 10.902 14.581 1.00 0.00 H new ATOM 0 HG12 VAL A 15 21.143 12.619 14.431 1.00 0.00 H new ATOM 0 HG13 VAL A 15 22.387 11.361 14.244 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.455 9.578 16.457 1.00 0.00 H new ATOM 0 HG22 VAL A 15 23.149 10.057 16.190 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.395 10.302 17.783 1.00 0.00 H new ATOM 209 N GLY A 16 21.532 14.824 16.861 1.00 0.00 N ATOM 210 CA GLY A 16 21.206 16.189 16.499 1.00 0.00 C ATOM 211 C GLY A 16 20.003 16.747 17.246 1.00 0.00 C ATOM 212 O GLY A 16 20.161 17.303 18.331 1.00 0.00 O ATOM 0 H GLY A 16 20.995 14.458 17.647 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.070 16.824 16.694 1.00 0.00 H new ATOM 0 HA3 GLY A 16 21.011 16.235 15.428 1.00 0.00 H new ATOM 216 N ARG A 17 18.805 16.691 16.659 1.00 0.00 N ATOM 217 CA ARG A 17 17.552 17.293 17.068 1.00 0.00 C ATOM 218 C ARG A 17 16.425 16.297 17.298 1.00 0.00 C ATOM 219 O ARG A 17 16.652 15.102 17.123 1.00 0.00 O ATOM 220 CB ARG A 17 17.154 18.311 16.003 1.00 0.00 C ATOM 221 CG ARG A 17 18.103 19.466 15.695 1.00 0.00 C ATOM 222 CD ARG A 17 19.094 19.186 14.569 1.00 0.00 C ATOM 223 NE ARG A 17 19.603 20.437 14.006 1.00 0.00 N ATOM 224 CZ ARG A 17 20.551 20.511 13.062 1.00 0.00 C ATOM 225 NH1 ARG A 17 21.116 19.418 12.532 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 20.956 21.700 12.595 1.00 0.00 N ATOM 0 H ARG A 17 18.686 16.164 15.794 1.00 0.00 H new ATOM 0 HA ARG A 17 17.712 17.764 18.038 1.00 0.00 H new ATOM 0 HB2 ARG A 17 16.985 17.767 15.074 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.197 18.741 16.299 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.513 20.344 15.433 1.00 0.00 H new ATOM 0 HG3 ARG A 17 18.660 19.714 16.599 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.923 18.588 14.948 1.00 0.00 H new ATOM 0 HD3 ARG A 17 18.609 18.601 13.788 1.00 0.00 H new ATOM 0 HE ARG A 17 19.210 21.311 14.355 1.00 0.00 H new ATOM 0 HH11 ARG A 17 20.827 18.491 12.846 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.835 19.512 11.815 1.00 0.00 H new ATOM 0 HH21 ARG A 17 20.542 22.559 12.958 1.00 0.00 H new ATOM 0 HH22 ARG A 17 21.678 21.746 11.876 1.00 0.00 H new ATOM 240 N TYR A 18 15.193 16.723 17.588 1.00 0.00 N ATOM 241 CA TYR A 18 14.038 15.851 17.666 1.00 0.00 C ATOM 242 C TYR A 18 12.679 16.479 17.393 1.00 0.00 C ATOM 243 O TYR A 18 11.797 15.761 16.928 1.00 0.00 O ATOM 244 CB TYR A 18 13.997 15.170 19.031 1.00 0.00 C ATOM 245 CG TYR A 18 13.553 15.969 20.233 1.00 0.00 C ATOM 246 CD1 TYR A 18 12.351 15.660 20.880 1.00 0.00 C ATOM 247 CD2 TYR A 18 14.379 16.980 20.739 1.00 0.00 C ATOM 248 CE1 TYR A 18 11.992 16.353 22.042 1.00 0.00 C ATOM 249 CE2 TYR A 18 13.991 17.706 21.871 1.00 0.00 C ATOM 250 CZ TYR A 18 12.784 17.409 22.535 1.00 0.00 C ATOM 251 OH TYR A 18 12.409 18.114 23.641 1.00 0.00 O ATOM 0 H TYR A 18 14.976 17.702 17.777 1.00 0.00 H new ATOM 0 HA TYR A 18 14.190 15.148 16.847 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.338 14.306 18.948 1.00 0.00 H new ATOM 0 HB3 TYR A 18 14.997 14.790 19.239 1.00 0.00 H new ATOM 0 HD1 TYR A 18 11.704 14.891 20.485 1.00 0.00 H new ATOM 0 HD2 TYR A 18 15.319 17.200 20.254 1.00 0.00 H new ATOM 0 HE1 TYR A 18 11.092 16.073 22.570 1.00 0.00 H new ATOM 0 HE2 TYR A 18 14.622 18.501 22.239 1.00 0.00 H new ATOM 0 HH TYR A 18 13.079 18.803 23.833 1.00 0.00 H new ATOM 261 N GLY A 19 12.480 17.762 17.705 1.00 0.00 N ATOM 262 CA GLY A 19 11.193 18.425 17.671 1.00 0.00 C ATOM 263 C GLY A 19 10.702 18.843 16.293 1.00 0.00 C ATOM 264 O GLY A 19 9.496 19.158 16.190 1.00 0.00 O ATOM 265 OXT GLY A 19 11.443 18.847 15.286 1.00 0.00 O ATOM 0 H GLY A 19 13.239 18.379 17.996 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.451 17.761 18.115 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.245 19.312 18.302 1.00 0.00 H new