USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 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+ -121:sc= 0 (180deg=-1.38!) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= 1.22 (180deg=0.983) 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 18.560 11.446 19.692 1.00 0.00 N ATOM 2 CA GLY A 1 18.461 10.117 19.123 1.00 0.00 C ATOM 3 C GLY A 1 17.936 9.979 17.701 1.00 0.00 C ATOM 4 O GLY A 1 17.975 8.872 17.169 1.00 0.00 O ATOM 0 H2 GLY A 1 19.546 11.636 19.961 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.453 9.666 19.157 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.819 9.524 19.774 1.00 0.00 H new ATOM 8 N GLY A 2 17.446 11.028 17.036 1.00 0.00 N ATOM 9 CA GLY A 2 17.004 10.998 15.657 1.00 0.00 C ATOM 10 C GLY A 2 16.996 12.337 14.931 1.00 0.00 C ATOM 11 O GLY A 2 18.039 12.925 14.656 1.00 0.00 O ATOM 0 H GLY A 2 17.346 11.948 17.465 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.646 10.311 15.105 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.996 10.585 15.628 1.00 0.00 H new ATOM 15 N VAL A 3 15.788 12.822 14.633 1.00 0.00 N ATOM 16 CA VAL A 3 15.430 13.807 13.632 1.00 0.00 C ATOM 17 C VAL A 3 14.398 14.788 14.169 1.00 0.00 C ATOM 18 O VAL A 3 13.522 14.439 14.957 1.00 0.00 O ATOM 19 CB VAL A 3 14.939 13.094 12.376 1.00 0.00 C ATOM 20 CG1 VAL A 3 13.802 12.124 12.687 1.00 0.00 C ATOM 21 CG2 VAL A 3 14.400 13.997 11.270 1.00 0.00 C ATOM 0 H VAL A 3 14.964 12.498 15.140 1.00 0.00 H new ATOM 0 HA VAL A 3 16.311 14.395 13.374 1.00 0.00 H new ATOM 0 HB VAL A 3 15.844 12.600 12.023 1.00 0.00 H new ATOM 0 HG11 VAL A 3 13.479 11.635 11.768 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.149 11.372 13.395 1.00 0.00 H new ATOM 0 HG13 VAL A 3 12.965 12.671 13.120 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.079 13.387 10.426 1.00 0.00 H new ATOM 0 HG22 VAL A 3 13.552 14.568 11.648 1.00 0.00 H new ATOM 0 HG23 VAL A 3 15.183 14.682 10.945 1.00 0.00 H new ATOM 31 N GLY A 4 14.468 16.057 13.760 1.00 0.00 N ATOM 32 CA GLY A 4 13.660 17.173 14.207 1.00 0.00 C ATOM 33 C GLY A 4 14.308 18.538 14.031 1.00 0.00 C ATOM 34 O GLY A 4 15.387 18.589 13.444 1.00 0.00 O ATOM 0 H GLY A 4 15.146 16.343 13.054 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.716 17.161 13.663 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.422 17.032 15.261 1.00 0.00 H new ATOM 38 N LYS A 5 13.681 19.606 14.530 1.00 0.00 N ATOM 39 CA LYS A 5 14.260 20.934 14.578 1.00 0.00 C ATOM 40 C LYS A 5 15.169 21.178 15.774 1.00 0.00 C ATOM 41 O LYS A 5 16.320 21.558 15.571 1.00 0.00 O ATOM 42 CB LYS A 5 13.226 22.047 14.437 1.00 0.00 C ATOM 43 CG LYS A 5 12.223 21.850 13.303 1.00 0.00 C ATOM 44 CD LYS A 5 10.835 21.557 13.865 1.00 0.00 C ATOM 45 CE LYS A 5 9.999 20.684 12.934 1.00 0.00 C ATOM 46 NZ LYS A 5 10.428 19.278 12.982 1.00 0.00 N1+ ATOM 0 H LYS A 5 12.738 19.562 14.917 1.00 0.00 H new ATOM 0 HA LYS A 5 14.900 20.969 13.697 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.679 22.136 15.376 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.748 22.991 14.281 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.189 22.744 12.680 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.544 21.028 12.664 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.935 21.061 14.830 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.313 22.497 14.042 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.948 20.754 13.214 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.082 21.056 11.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.722 18.683 12.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.346 19.179 12.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.520 18.977 13.973 1.00 0.00 H new ATOM 60 N ILE A 6 14.677 20.936 16.991 1.00 0.00 N ATOM 61 CA ILE A 6 15.475 21.107 18.189 1.00 0.00 C ATOM 62 C ILE A 6 16.313 19.885 18.537 1.00 0.00 C ATOM 63 O ILE A 6 15.947 18.742 18.273 1.00 0.00 O ATOM 64 CB ILE A 6 14.600 21.535 19.364 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.669 20.439 19.875 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.846 22.827 19.063 1.00 0.00 C ATOM 67 CD1 ILE A 6 12.941 20.824 21.159 1.00 0.00 C ATOM 0 H ILE A 6 13.723 20.619 17.165 1.00 0.00 H new ATOM 0 HA ILE A 6 16.188 21.903 17.975 1.00 0.00 H new ATOM 0 HB ILE A 6 15.289 21.732 20.185 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.935 20.205 19.104 1.00 0.00 H new ATOM 0 HG13 ILE A 6 14.247 19.532 20.050 1.00 0.00 H new ATOM 0 HG21 ILE A 6 13.234 23.100 19.923 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.559 23.625 18.858 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.205 22.680 18.193 1.00 0.00 H new ATOM 0 HD11 ILE A 6 12.295 20.003 21.471 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.670 21.030 21.943 1.00 0.00 H new ATOM 0 HD13 ILE A 6 12.337 21.714 20.982 1.00 0.00 H new ATOM 79 N ILE A 7 17.462 20.160 19.160 1.00 0.00 N ATOM 80 CA ILE A 7 18.551 19.228 19.371 1.00 0.00 C ATOM 81 C ILE A 7 18.235 18.109 20.353 1.00 0.00 C ATOM 82 O ILE A 7 17.484 18.290 21.309 1.00 0.00 O ATOM 83 CB ILE A 7 19.802 20.042 19.688 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.108 19.328 19.348 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.812 20.576 21.117 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.357 19.199 17.848 1.00 0.00 C ATOM 0 H ILE A 7 17.658 21.084 19.545 1.00 0.00 H new ATOM 0 HA ILE A 7 18.731 18.659 18.459 1.00 0.00 H new ATOM 0 HB ILE A 7 19.746 20.901 19.020 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.938 19.870 19.801 1.00 0.00 H new ATOM 0 HG13 ILE A 7 21.096 18.333 19.793 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.725 21.147 21.286 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.947 21.221 21.270 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.771 19.742 21.817 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.302 18.682 17.679 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.546 18.631 17.392 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.401 20.192 17.400 1.00 0.00 H new ATOM 98 N GLU A 8 18.854 16.950 20.122 1.00 0.00 N ATOM 99 CA GLU A 8 18.806 15.762 20.951 1.00 0.00 C ATOM 100 C GLU A 8 20.186 15.379 21.465 1.00 0.00 C ATOM 101 O GLU A 8 20.249 14.609 22.421 1.00 0.00 O ATOM 102 CB GLU A 8 18.213 14.609 20.144 1.00 0.00 C ATOM 103 CG GLU A 8 17.805 13.384 20.958 1.00 0.00 C ATOM 104 CD GLU A 8 17.519 12.210 20.033 1.00 0.00 C ATOM 105 OE1 GLU A 8 16.355 11.929 19.676 1.00 0.00 O ATOM 0 H GLU A 8 19.437 16.816 19.296 1.00 0.00 H new ATOM 0 HA GLU A 8 18.179 15.974 21.817 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.338 14.976 19.607 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.941 14.300 19.394 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.600 13.121 21.656 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.920 13.612 21.553 1.00 0.00 H new ATOM 112 N TYR A 9 21.283 15.921 20.932 1.00 0.00 N ATOM 113 CA TYR A 9 22.654 15.701 21.349 1.00 0.00 C ATOM 114 C TYR A 9 22.857 15.518 22.846 1.00 0.00 C ATOM 115 O TYR A 9 23.341 14.458 23.237 1.00 0.00 O ATOM 116 CB TYR A 9 23.511 16.813 20.749 1.00 0.00 C ATOM 117 CG TYR A 9 24.977 16.782 21.108 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.604 17.884 21.703 1.00 0.00 C ATOM 119 CD2 TYR A 9 25.745 15.656 20.790 1.00 0.00 C ATOM 120 CE1 TYR A 9 26.981 17.860 21.950 1.00 0.00 C ATOM 121 CE2 TYR A 9 27.124 15.615 21.029 1.00 0.00 C ATOM 122 CZ TYR A 9 27.752 16.724 21.631 1.00 0.00 C ATOM 123 OH TYR A 9 29.100 16.680 21.832 1.00 0.00 O ATOM 0 H TYR A 9 21.224 16.567 20.145 1.00 0.00 H new ATOM 0 HA TYR A 9 22.974 14.733 20.963 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.422 16.769 19.664 1.00 0.00 H new ATOM 0 HB3 TYR A 9 23.100 17.772 21.064 1.00 0.00 H new ATOM 0 HD1 TYR A 9 25.023 18.754 21.972 1.00 0.00 H new ATOM 0 HD2 TYR A 9 25.262 14.797 20.349 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.459 18.722 22.390 1.00 0.00 H new ATOM 0 HE2 TYR A 9 27.700 14.743 20.755 1.00 0.00 H new ATOM 0 HH TYR A 9 29.445 15.808 21.548 1.00 0.00 H new ATOM 133 N PHE A 10 22.456 16.493 23.666 1.00 0.00 N ATOM 134 CA PHE A 10 22.501 16.438 25.113 1.00 0.00 C ATOM 135 C PHE A 10 21.965 15.175 25.771 1.00 0.00 C ATOM 136 O PHE A 10 22.567 14.712 26.737 1.00 0.00 O ATOM 137 CB PHE A 10 21.881 17.689 25.728 1.00 0.00 C ATOM 138 CG PHE A 10 20.377 17.823 25.744 1.00 0.00 C ATOM 139 CD1 PHE A 10 19.659 17.609 24.561 1.00 0.00 C ATOM 140 CD2 PHE A 10 19.705 18.238 26.900 1.00 0.00 C ATOM 141 CE1 PHE A 10 18.271 17.793 24.546 1.00 0.00 C ATOM 142 CE2 PHE A 10 18.320 18.448 26.887 1.00 0.00 C ATOM 143 CZ PHE A 10 17.609 18.222 25.703 1.00 0.00 C ATOM 0 H PHE A 10 22.078 17.374 23.317 1.00 0.00 H new ATOM 0 HA PHE A 10 23.568 16.400 25.334 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.229 17.757 26.759 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.284 18.552 25.197 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.174 17.303 23.663 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.261 18.398 27.812 1.00 0.00 H new ATOM 0 HE1 PHE A 10 17.711 17.604 23.642 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.808 18.780 27.778 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.541 18.380 25.681 1.00 0.00 H new ATOM 153 N ILE A 11 20.888 14.571 25.264 1.00 0.00 N ATOM 154 CA ILE A 11 20.214 13.392 25.771 1.00 0.00 C ATOM 155 C ILE A 11 20.362 12.133 24.929 1.00 0.00 C ATOM 156 O ILE A 11 19.949 11.061 25.366 1.00 0.00 O ATOM 157 CB ILE A 11 18.738 13.658 26.052 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.927 14.043 24.818 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.570 14.681 27.173 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.407 13.968 24.933 1.00 0.00 C ATOM 0 H ILE A 11 20.436 14.928 24.422 1.00 0.00 H new ATOM 0 HA ILE A 11 20.739 13.184 26.703 1.00 0.00 H new ATOM 0 HB ILE A 11 18.323 12.705 26.381 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.195 15.063 24.542 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.236 13.398 23.995 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.509 14.852 27.353 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.036 14.303 28.083 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.045 15.619 26.884 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.955 14.267 23.987 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.110 12.946 25.170 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.069 14.637 25.724 1.00 0.00 H new ATOM 172 N GLY A 12 20.894 12.185 23.705 1.00 0.00 N ATOM 173 CA GLY A 12 20.806 11.134 22.712 1.00 0.00 C ATOM 174 C GLY A 12 22.047 10.988 21.843 1.00 0.00 C ATOM 175 O GLY A 12 21.925 10.701 20.654 1.00 0.00 O ATOM 0 H GLY A 12 21.417 12.996 23.375 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.618 10.187 23.218 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.947 11.328 22.069 1.00 0.00 H new ATOM 179 N GLY A 13 23.209 11.143 22.480 1.00 0.00 N ATOM 180 CA GLY A 13 24.510 10.735 21.990 1.00 0.00 C ATOM 181 C GLY A 13 25.099 11.724 20.994 1.00 0.00 C ATOM 182 O GLY A 13 26.010 12.479 21.326 1.00 0.00 O ATOM 0 H GLY A 13 23.261 11.581 23.400 1.00 0.00 H new ATOM 0 HA2 GLY A 13 25.193 10.624 22.833 1.00 0.00 H new ATOM 0 HA3 GLY A 13 24.425 9.756 21.517 1.00 0.00 H new ATOM 186 N GLY A 14 24.631 11.620 19.748 1.00 0.00 N ATOM 187 CA GLY A 14 25.245 12.223 18.583 1.00 0.00 C ATOM 188 C GLY A 14 24.426 12.215 17.300 1.00 0.00 C ATOM 189 O GLY A 14 24.943 12.646 16.272 1.00 0.00 O ATOM 0 H GLY A 14 23.786 11.094 19.525 1.00 0.00 H new ATOM 0 HA2 GLY A 14 25.490 13.257 18.824 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.186 11.709 18.389 1.00 0.00 H new ATOM 193 N VAL A 15 23.191 11.709 17.344 1.00 0.00 N ATOM 194 CA VAL A 15 22.392 11.450 16.164 1.00 0.00 C ATOM 195 C VAL A 15 21.915 12.764 15.561 1.00 0.00 C ATOM 196 O VAL A 15 22.054 12.950 14.354 1.00 0.00 O ATOM 197 CB VAL A 15 21.211 10.530 16.457 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.562 10.098 15.145 1.00 0.00 C ATOM 199 CG2 VAL A 15 21.584 9.265 17.226 1.00 0.00 C ATOM 0 H VAL A 15 22.720 11.468 18.216 1.00 0.00 H new ATOM 0 HA VAL A 15 23.025 10.932 15.443 1.00 0.00 H new ATOM 0 HB VAL A 15 20.533 11.111 17.083 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.718 9.441 15.356 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.211 10.978 14.606 1.00 0.00 H new ATOM 0 HG13 VAL A 15 21.293 9.567 14.535 1.00 0.00 H new ATOM 0 HG21 VAL A 15 20.690 8.665 17.395 1.00 0.00 H new ATOM 0 HG22 VAL A 15 22.305 8.687 16.648 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.023 9.539 18.185 1.00 0.00 H new ATOM 209 N GLY A 16 21.479 13.710 16.396 1.00 0.00 N ATOM 210 CA GLY A 16 21.103 15.029 15.931 1.00 0.00 C ATOM 211 C GLY A 16 20.022 15.679 16.782 1.00 0.00 C ATOM 212 O GLY A 16 20.271 16.167 17.882 1.00 0.00 O ATOM 0 H GLY A 16 21.380 13.577 17.402 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.985 15.670 15.924 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.752 14.958 14.901 1.00 0.00 H new ATOM 216 N ARG A 17 18.785 15.614 16.284 1.00 0.00 N ATOM 217 CA ARG A 17 17.601 16.329 16.716 1.00 0.00 C ATOM 218 C ARG A 17 16.489 15.398 17.177 1.00 0.00 C ATOM 219 O ARG A 17 16.666 14.182 17.165 1.00 0.00 O ATOM 220 CB ARG A 17 17.120 17.246 15.595 1.00 0.00 C ATOM 221 CG ARG A 17 18.015 18.463 15.384 1.00 0.00 C ATOM 222 CD ARG A 17 19.181 18.368 14.403 1.00 0.00 C ATOM 223 NE ARG A 17 18.722 18.462 13.017 1.00 0.00 N ATOM 224 CZ ARG A 17 19.415 18.636 11.884 1.00 0.00 C ATOM 225 NH1 ARG A 17 20.746 18.786 11.871 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 18.801 18.705 10.695 1.00 0.00 N ATOM 0 H ARG A 17 18.577 15.001 15.496 1.00 0.00 H new ATOM 0 HA ARG A 17 17.873 16.929 17.584 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.068 16.677 14.667 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.108 17.583 15.820 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.379 19.286 15.059 1.00 0.00 H new ATOM 0 HG3 ARG A 17 18.425 18.741 16.355 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.895 19.166 14.606 1.00 0.00 H new ATOM 0 HD3 ARG A 17 19.707 17.425 14.551 1.00 0.00 H new ATOM 0 HE ARG A 17 17.713 18.382 12.894 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.270 18.770 12.746 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.236 18.916 10.986 1.00 0.00 H new ATOM 0 HH21 ARG A 17 17.786 18.625 10.640 1.00 0.00 H new ATOM 0 HH22 ARG A 17 19.349 18.838 9.845 1.00 0.00 H new ATOM 240 N TYR A 18 15.360 15.944 17.636 1.00 0.00 N ATOM 241 CA TYR A 18 14.130 15.239 17.931 1.00 0.00 C ATOM 242 C TYR A 18 12.822 15.997 17.751 1.00 0.00 C ATOM 243 O TYR A 18 11.863 15.359 17.323 1.00 0.00 O ATOM 244 CB TYR A 18 14.179 14.614 19.323 1.00 0.00 C ATOM 245 CG TYR A 18 13.720 15.447 20.496 1.00 0.00 C ATOM 246 CD1 TYR A 18 12.512 15.201 21.159 1.00 0.00 C ATOM 247 CD2 TYR A 18 14.583 16.448 20.958 1.00 0.00 C ATOM 248 CE1 TYR A 18 12.178 15.950 22.294 1.00 0.00 C ATOM 249 CE2 TYR A 18 14.248 17.208 22.085 1.00 0.00 C ATOM 250 CZ TYR A 18 13.011 17.001 22.727 1.00 0.00 C ATOM 251 OH TYR A 18 12.684 17.749 23.819 1.00 0.00 O ATOM 0 H TYR A 18 15.285 16.945 17.819 1.00 0.00 H new ATOM 0 HA TYR A 18 14.100 14.478 17.151 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.575 13.707 19.302 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.207 14.308 19.514 1.00 0.00 H new ATOM 0 HD1 TYR A 18 11.840 14.437 20.797 1.00 0.00 H new ATOM 0 HD2 TYR A 18 15.513 16.635 20.442 1.00 0.00 H new ATOM 0 HE1 TYR A 18 11.276 15.721 22.841 1.00 0.00 H new ATOM 0 HE2 TYR A 18 14.936 17.951 22.461 1.00 0.00 H new ATOM 0 HH TYR A 18 13.375 18.427 23.970 1.00 0.00 H new ATOM 261 N GLY A 19 12.754 17.310 17.980 1.00 0.00 N ATOM 262 CA GLY A 19 11.521 18.068 17.907 1.00 0.00 C ATOM 263 C GLY A 19 11.447 18.971 16.683 1.00 0.00 C ATOM 264 O GLY A 19 11.980 20.098 16.778 1.00 0.00 O ATOM 265 OXT GLY A 19 10.947 18.496 15.641 1.00 0.00 O ATOM 0 H GLY A 19 13.567 17.875 18.223 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.677 17.378 17.894 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.421 18.676 18.806 1.00 0.00 H new TER 269 GLY A 19