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+ 136:sc= 1.2 (180deg=-0.104) 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 17.100 13.395 19.286 1.00 0.00 N ATOM 2 CA GLY A 1 16.391 12.418 18.484 1.00 0.00 C ATOM 3 C GLY A 1 16.845 12.169 17.053 1.00 0.00 C ATOM 4 O GLY A 1 16.844 11.030 16.590 1.00 0.00 O ATOM 0 H3 GLY A 1 16.670 13.446 20.231 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.432 11.466 19.013 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.344 12.718 18.449 1.00 0.00 H new ATOM 8 N GLY A 2 17.300 13.216 16.362 1.00 0.00 N ATOM 9 CA GLY A 2 18.037 13.229 15.115 1.00 0.00 C ATOM 10 C GLY A 2 17.838 14.487 14.281 1.00 0.00 C ATOM 11 O GLY A 2 18.428 15.526 14.568 1.00 0.00 O ATOM 0 H GLY A 2 17.141 14.164 16.703 1.00 0.00 H new ATOM 0 HA2 GLY A 2 19.099 13.116 15.333 1.00 0.00 H new ATOM 0 HA3 GLY A 2 17.740 12.364 14.522 1.00 0.00 H new ATOM 15 N VAL A 3 17.006 14.397 13.240 1.00 0.00 N ATOM 16 CA VAL A 3 16.508 15.534 12.493 1.00 0.00 C ATOM 17 C VAL A 3 15.462 16.320 13.270 1.00 0.00 C ATOM 18 O VAL A 3 14.792 15.766 14.138 1.00 0.00 O ATOM 19 CB VAL A 3 15.971 15.052 11.148 1.00 0.00 C ATOM 20 CG1 VAL A 3 14.731 14.170 11.266 1.00 0.00 C ATOM 21 CG2 VAL A 3 15.669 16.178 10.163 1.00 0.00 C ATOM 0 H VAL A 3 16.657 13.504 12.892 1.00 0.00 H new ATOM 0 HA VAL A 3 17.332 16.226 12.321 1.00 0.00 H new ATOM 0 HB VAL A 3 16.795 14.456 10.756 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.405 13.865 10.271 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.968 13.286 11.857 1.00 0.00 H new ATOM 0 HG13 VAL A 3 13.932 14.729 11.754 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.292 15.755 9.232 1.00 0.00 H new ATOM 0 HG22 VAL A 3 14.918 16.843 10.590 1.00 0.00 H new ATOM 0 HG23 VAL A 3 16.581 16.741 9.963 1.00 0.00 H new ATOM 31 N GLY A 4 15.227 17.606 12.999 1.00 0.00 N ATOM 32 CA GLY A 4 14.252 18.434 13.680 1.00 0.00 C ATOM 33 C GLY A 4 14.813 19.794 14.071 1.00 0.00 C ATOM 34 O GLY A 4 15.935 20.128 13.700 1.00 0.00 O ATOM 0 H GLY A 4 15.734 18.110 12.271 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.385 18.574 13.034 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.903 17.918 14.574 1.00 0.00 H new ATOM 38 N LYS A 5 14.023 20.598 14.787 1.00 0.00 N ATOM 39 CA LYS A 5 14.279 21.972 15.170 1.00 0.00 C ATOM 40 C LYS A 5 15.109 22.051 16.443 1.00 0.00 C ATOM 41 O LYS A 5 16.308 22.287 16.312 1.00 0.00 O ATOM 42 CB LYS A 5 12.984 22.779 15.211 1.00 0.00 C ATOM 43 CG LYS A 5 12.294 22.826 13.850 1.00 0.00 C ATOM 44 CD LYS A 5 10.795 22.583 13.999 1.00 0.00 C ATOM 45 CE LYS A 5 10.185 21.999 12.728 1.00 0.00 C ATOM 46 NZ LYS A 5 10.638 20.613 12.533 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.122 20.272 15.136 1.00 0.00 H new ATOM 0 HA LYS A 5 14.893 22.443 14.403 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.308 22.341 15.945 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.200 23.795 15.543 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.466 23.795 13.382 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.726 22.073 13.191 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.618 21.903 14.832 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.297 23.522 14.243 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.097 22.027 12.793 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.469 22.606 11.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.830 20.020 12.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.361 20.586 11.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.043 20.252 13.420 1.00 0.00 H new ATOM 60 N ILE A 6 14.505 21.875 17.621 1.00 0.00 N ATOM 61 CA ILE A 6 15.162 22.144 18.884 1.00 0.00 C ATOM 62 C ILE A 6 16.212 21.093 19.213 1.00 0.00 C ATOM 63 O ILE A 6 16.181 19.966 18.723 1.00 0.00 O ATOM 64 CB ILE A 6 14.165 22.344 20.023 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.183 21.186 20.174 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.429 23.671 19.855 1.00 0.00 C ATOM 67 CD1 ILE A 6 12.555 21.171 21.564 1.00 0.00 C ATOM 0 H ILE A 6 13.546 21.541 17.716 1.00 0.00 H new ATOM 0 HA ILE A 6 15.691 23.090 18.769 1.00 0.00 H new ATOM 0 HB ILE A 6 14.742 22.369 20.947 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.401 21.269 19.420 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.699 20.243 19.995 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.721 23.801 20.674 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.148 24.490 19.864 1.00 0.00 H new ATOM 0 HG23 ILE A 6 12.891 23.671 18.907 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.860 20.335 21.640 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.337 21.063 22.315 1.00 0.00 H new ATOM 0 HD13 ILE A 6 12.018 22.105 21.731 1.00 0.00 H new ATOM 79 N ILE A 7 17.216 21.458 20.013 1.00 0.00 N ATOM 80 CA ILE A 7 18.366 20.657 20.384 1.00 0.00 C ATOM 81 C ILE A 7 17.984 19.414 21.174 1.00 0.00 C ATOM 82 O ILE A 7 17.091 19.465 22.017 1.00 0.00 O ATOM 83 CB ILE A 7 19.363 21.530 21.141 1.00 0.00 C ATOM 84 CG1 ILE A 7 20.754 20.903 21.189 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.000 21.840 22.590 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.448 20.890 19.831 1.00 0.00 C ATOM 0 H ILE A 7 17.241 22.383 20.443 1.00 0.00 H new ATOM 0 HA ILE A 7 18.836 20.288 19.472 1.00 0.00 H new ATOM 0 HB ILE A 7 19.339 22.455 20.565 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.370 21.453 21.901 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.674 19.881 21.560 1.00 0.00 H new ATOM 0 HG21 ILE A 7 19.775 22.466 23.033 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.046 22.367 22.621 1.00 0.00 H new ATOM 0 HG23 ILE A 7 18.919 20.910 23.152 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.432 20.432 19.930 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.850 20.316 19.123 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.558 21.912 19.469 1.00 0.00 H new ATOM 98 N GLU A 8 18.675 18.304 20.906 1.00 0.00 N ATOM 99 CA GLU A 8 18.584 17.026 21.584 1.00 0.00 C ATOM 100 C GLU A 8 19.920 16.517 22.104 1.00 0.00 C ATOM 101 O GLU A 8 19.973 15.742 23.057 1.00 0.00 O ATOM 102 CB GLU A 8 17.925 15.963 20.710 1.00 0.00 C ATOM 103 CG GLU A 8 17.726 14.602 21.369 1.00 0.00 C ATOM 104 CD GLU A 8 16.845 13.652 20.571 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.811 13.199 21.109 1.00 0.00 O ATOM 0 H GLU A 8 19.362 18.282 20.152 1.00 0.00 H new ATOM 0 HA GLU A 8 17.952 17.212 22.452 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.953 16.336 20.385 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.530 15.828 19.814 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.700 14.137 21.521 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.285 14.748 22.355 1.00 0.00 H new ATOM 112 N TYR A 9 21.005 16.960 21.464 1.00 0.00 N ATOM 113 CA TYR A 9 22.376 16.528 21.638 1.00 0.00 C ATOM 114 C TYR A 9 22.842 16.310 23.071 1.00 0.00 C ATOM 115 O TYR A 9 23.541 15.327 23.309 1.00 0.00 O ATOM 116 CB TYR A 9 23.241 17.497 20.838 1.00 0.00 C ATOM 117 CG TYR A 9 24.616 17.890 21.324 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.772 17.276 20.827 1.00 0.00 C ATOM 119 CD2 TYR A 9 24.746 18.965 22.211 1.00 0.00 C ATOM 120 CE1 TYR A 9 27.030 17.752 21.214 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.003 19.431 22.615 1.00 0.00 C ATOM 122 CZ TYR A 9 27.174 18.812 22.132 1.00 0.00 C ATOM 123 OH TYR A 9 28.390 19.253 22.562 1.00 0.00 O ATOM 0 H TYR A 9 20.931 17.689 20.755 1.00 0.00 H new ATOM 0 HA TYR A 9 22.471 15.511 21.256 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.363 17.070 19.843 1.00 0.00 H new ATOM 0 HB3 TYR A 9 22.668 18.417 20.722 1.00 0.00 H new ATOM 0 HD1 TYR A 9 25.693 16.439 20.149 1.00 0.00 H new ATOM 0 HD2 TYR A 9 23.857 19.446 22.592 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.915 17.294 20.798 1.00 0.00 H new ATOM 0 HE2 TYR A 9 26.076 20.265 23.297 1.00 0.00 H new ATOM 0 HH TYR A 9 28.265 19.993 23.192 1.00 0.00 H new ATOM 133 N PHE A 10 22.465 17.162 24.027 1.00 0.00 N ATOM 134 CA PHE A 10 22.757 16.977 25.435 1.00 0.00 C ATOM 135 C PHE A 10 22.337 15.655 26.060 1.00 0.00 C ATOM 136 O PHE A 10 23.034 15.188 26.958 1.00 0.00 O ATOM 137 CB PHE A 10 22.208 18.149 26.243 1.00 0.00 C ATOM 138 CG PHE A 10 20.701 18.250 26.281 1.00 0.00 C ATOM 139 CD1 PHE A 10 19.997 18.698 25.157 1.00 0.00 C ATOM 140 CD2 PHE A 10 20.037 17.925 27.470 1.00 0.00 C ATOM 141 CE1 PHE A 10 18.600 18.775 25.202 1.00 0.00 C ATOM 142 CE2 PHE A 10 18.640 18.004 27.517 1.00 0.00 C ATOM 143 CZ PHE A 10 17.934 18.400 26.375 1.00 0.00 C ATOM 0 H PHE A 10 21.939 18.014 23.832 1.00 0.00 H new ATOM 0 HA PHE A 10 23.846 16.942 25.475 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.577 18.070 27.265 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.609 19.075 25.830 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.528 18.982 24.261 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.596 17.617 28.341 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.043 19.119 24.343 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.111 17.761 28.427 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.854 18.417 26.399 1.00 0.00 H new ATOM 153 N ILE A 11 21.256 15.024 25.593 1.00 0.00 N ATOM 154 CA ILE A 11 20.828 13.694 25.978 1.00 0.00 C ATOM 155 C ILE A 11 20.945 12.666 24.862 1.00 0.00 C ATOM 156 O ILE A 11 21.066 11.473 25.132 1.00 0.00 O ATOM 157 CB ILE A 11 19.415 13.677 26.553 1.00 0.00 C ATOM 158 CG1 ILE A 11 18.428 14.417 25.653 1.00 0.00 C ATOM 159 CG2 ILE A 11 19.465 14.192 27.989 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.982 14.128 26.046 1.00 0.00 C ATOM 0 H ILE A 11 20.635 15.452 24.907 1.00 0.00 H new ATOM 0 HA ILE A 11 21.527 13.403 26.762 1.00 0.00 H new ATOM 0 HB ILE A 11 19.032 12.657 26.584 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.614 15.489 25.713 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.589 14.123 24.616 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.461 14.185 28.413 1.00 0.00 H new ATOM 0 HG22 ILE A 11 20.114 13.549 28.584 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.856 15.210 27.997 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.309 14.672 25.383 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.789 13.059 25.961 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.814 14.447 27.075 1.00 0.00 H new ATOM 172 N GLY A 12 21.019 13.142 23.617 1.00 0.00 N ATOM 173 CA GLY A 12 21.194 12.312 22.442 1.00 0.00 C ATOM 174 C GLY A 12 22.604 11.753 22.322 1.00 0.00 C ATOM 175 O GLY A 12 22.749 10.616 21.879 1.00 0.00 O ATOM 0 H GLY A 12 20.957 14.137 23.402 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.482 11.487 22.476 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.962 12.897 21.552 1.00 0.00 H new ATOM 179 N GLY A 13 23.628 12.497 22.746 1.00 0.00 N ATOM 180 CA GLY A 13 25.011 12.156 22.478 1.00 0.00 C ATOM 181 C GLY A 13 25.513 12.883 21.239 1.00 0.00 C ATOM 182 O GLY A 13 25.699 14.097 21.294 1.00 0.00 O ATOM 0 H GLY A 13 23.512 13.354 23.286 1.00 0.00 H new ATOM 0 HA2 GLY A 13 25.629 12.420 23.336 1.00 0.00 H new ATOM 0 HA3 GLY A 13 25.105 11.079 22.337 1.00 0.00 H new ATOM 186 N GLY A 14 25.560 12.205 20.090 1.00 0.00 N ATOM 187 CA GLY A 14 26.054 12.656 18.805 1.00 0.00 C ATOM 188 C GLY A 14 24.961 12.870 17.768 1.00 0.00 C ATOM 189 O GLY A 14 25.162 12.577 16.591 1.00 0.00 O ATOM 0 H GLY A 14 25.222 11.244 20.040 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.599 13.590 18.943 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.766 11.925 18.423 1.00 0.00 H new ATOM 193 N VAL A 15 23.763 13.226 18.238 1.00 0.00 N ATOM 194 CA VAL A 15 22.536 13.024 17.495 1.00 0.00 C ATOM 195 C VAL A 15 21.912 14.290 16.926 1.00 0.00 C ATOM 196 O VAL A 15 21.238 14.243 15.899 1.00 0.00 O ATOM 197 CB VAL A 15 21.563 12.266 18.394 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.202 12.016 17.751 1.00 0.00 C ATOM 199 CG2 VAL A 15 22.133 10.889 18.723 1.00 0.00 C ATOM 0 H VAL A 15 23.626 13.664 19.149 1.00 0.00 H new ATOM 0 HA VAL A 15 22.781 12.444 16.605 1.00 0.00 H new ATOM 0 HB VAL A 15 21.431 12.896 19.274 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.564 11.473 18.449 1.00 0.00 H new ATOM 0 HG12 VAL A 15 19.737 12.970 17.501 1.00 0.00 H new ATOM 0 HG13 VAL A 15 20.331 11.427 16.843 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.436 10.351 19.365 1.00 0.00 H new ATOM 0 HG22 VAL A 15 22.284 10.328 17.801 1.00 0.00 H new ATOM 0 HG23 VAL A 15 23.086 11.004 19.239 1.00 0.00 H new ATOM 209 N GLY A 16 22.148 15.449 17.545 1.00 0.00 N ATOM 210 CA GLY A 16 21.714 16.739 17.048 1.00 0.00 C ATOM 211 C GLY A 16 20.430 17.238 17.695 1.00 0.00 C ATOM 212 O GLY A 16 20.453 17.758 18.808 1.00 0.00 O ATOM 0 H GLY A 16 22.659 15.509 18.426 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.505 17.470 17.218 1.00 0.00 H new ATOM 0 HA3 GLY A 16 21.567 16.673 15.970 1.00 0.00 H new ATOM 216 N ARG A 17 19.298 17.130 16.995 1.00 0.00 N ATOM 217 CA ARG A 17 18.089 17.887 17.250 1.00 0.00 C ATOM 218 C ARG A 17 16.898 16.945 17.361 1.00 0.00 C ATOM 219 O ARG A 17 17.059 15.727 17.338 1.00 0.00 O ATOM 220 CB ARG A 17 17.946 18.918 16.134 1.00 0.00 C ATOM 221 CG ARG A 17 19.061 19.959 16.145 1.00 0.00 C ATOM 222 CD ARG A 17 19.695 20.161 14.772 1.00 0.00 C ATOM 223 NE ARG A 17 18.651 20.533 13.816 1.00 0.00 N ATOM 224 CZ ARG A 17 18.789 21.076 12.599 1.00 0.00 C ATOM 225 NH1 ARG A 17 19.973 21.234 11.992 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 17.675 21.500 11.987 1.00 0.00 N ATOM 0 H ARG A 17 19.204 16.487 16.209 1.00 0.00 H new ATOM 0 HA ARG A 17 18.136 18.418 18.201 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.942 18.407 15.171 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.984 19.421 16.232 1.00 0.00 H new ATOM 0 HG2 ARG A 17 18.661 20.909 16.499 1.00 0.00 H new ATOM 0 HG3 ARG A 17 19.830 19.653 16.854 1.00 0.00 H new ATOM 0 HD2 ARG A 17 20.457 20.939 14.820 1.00 0.00 H new ATOM 0 HD3 ARG A 17 20.193 19.247 14.449 1.00 0.00 H new ATOM 0 HE ARG A 17 17.692 20.356 14.116 1.00 0.00 H new ATOM 0 HH11 ARG A 17 20.829 20.934 12.458 1.00 0.00 H new ATOM 0 HH12 ARG A 17 20.018 21.654 11.064 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.771 21.403 12.449 1.00 0.00 H new ATOM 0 HH22 ARG A 17 17.731 21.920 11.059 1.00 0.00 H new ATOM 240 N TYR A 18 15.686 17.492 17.484 1.00 0.00 N ATOM 241 CA TYR A 18 14.459 16.722 17.455 1.00 0.00 C ATOM 242 C TYR A 18 13.120 17.416 17.246 1.00 0.00 C ATOM 243 O TYR A 18 12.144 16.711 16.999 1.00 0.00 O ATOM 244 CB TYR A 18 14.332 15.823 18.681 1.00 0.00 C ATOM 245 CG TYR A 18 13.813 16.426 19.964 1.00 0.00 C ATOM 246 CD1 TYR A 18 12.739 15.811 20.619 1.00 0.00 C ATOM 247 CD2 TYR A 18 14.433 17.550 20.524 1.00 0.00 C ATOM 248 CE1 TYR A 18 12.277 16.285 21.852 1.00 0.00 C ATOM 249 CE2 TYR A 18 13.993 18.017 21.768 1.00 0.00 C ATOM 250 CZ TYR A 18 12.878 17.434 22.404 1.00 0.00 C ATOM 251 OH TYR A 18 12.417 18.001 23.555 1.00 0.00 O ATOM 0 H TYR A 18 15.537 18.493 17.607 1.00 0.00 H new ATOM 0 HA TYR A 18 14.616 16.181 16.522 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.678 14.992 18.417 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.316 15.401 18.887 1.00 0.00 H new ATOM 0 HD1 TYR A 18 12.259 14.957 20.165 1.00 0.00 H new ATOM 0 HD2 TYR A 18 15.238 18.049 20.004 1.00 0.00 H new ATOM 0 HE1 TYR A 18 11.475 15.780 22.371 1.00 0.00 H new ATOM 0 HE2 TYR A 18 14.514 18.833 22.246 1.00 0.00 H new ATOM 0 HH TYR A 18 12.963 18.784 23.775 1.00 0.00 H new ATOM 261 N GLY A 19 13.047 18.749 17.262 1.00 0.00 N ATOM 262 CA GLY A 19 11.827 19.524 17.164 1.00 0.00 C ATOM 263 C GLY A 19 10.999 19.270 15.912 1.00 0.00 C ATOM 264 O GLY A 19 9.768 19.094 16.034 1.00 0.00 O ATOM 265 OXT GLY A 19 11.559 19.340 14.797 1.00 0.00 O ATOM 0 H GLY A 19 13.878 19.335 17.348 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.210 19.313 18.038 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.083 20.583 17.203 1.00 0.00 H new