USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 124 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 OE1 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -157:sc= -25! (180deg=-28.9!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 55:sc= 0.861 USER MOD Single : A 12 THR OG1 : rot -54:sc= 0.895 USER MOD Single : A 15 ASN : amide:sc= -0.382 X(o=-0.38,f=-0.38) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.396 0.051 0.054 1.00 30.05 N ATOM 2 CA GLY A 1 2.162 0.060 -1.178 1.00 24.52 C ATOM 3 C GLY A 1 3.548 0.646 -0.995 1.00 10.32 C ATOM 4 O GLY A 1 3.821 1.761 -1.438 1.00 64.32 O ATOM 0 H2 GLY A 1 0.653 -0.675 -0.004 1.00 30.05 H new ATOM 0 H3 GLY A 1 2.026 -0.162 0.853 1.00 30.05 H new ATOM 0 HA2 GLY A 1 2.249 -0.959 -1.556 1.00 24.52 H new ATOM 0 HA3 GLY A 1 1.625 0.635 -1.932 1.00 24.52 H new ATOM 8 N GLY A 2 4.426 -0.106 -0.337 1.00 54.14 N ATOM 9 CA GLY A 2 5.779 0.364 -0.107 1.00 21.25 C ATOM 10 C GLY A 2 6.486 -0.418 0.983 1.00 64.25 C ATOM 11 O GLY A 2 6.893 -1.561 0.773 1.00 71.22 O ATOM 0 H GLY A 2 4.224 -1.032 0.040 1.00 54.14 H new ATOM 0 HA2 GLY A 2 6.349 0.288 -1.033 1.00 21.25 H new ATOM 0 HA3 GLY A 2 5.753 1.419 0.166 1.00 21.25 H new ATOM 15 N LYS A 3 6.636 0.199 2.150 1.00 72.22 N ATOM 16 CA LYS A 3 7.299 -0.446 3.277 1.00 42.40 C ATOM 17 C LYS A 3 7.181 0.406 4.537 1.00 32.32 C ATOM 18 O LYS A 3 7.544 1.581 4.540 1.00 24.15 O ATOM 19 CB LYS A 3 8.774 -0.694 2.953 1.00 2.32 C ATOM 20 CG LYS A 3 9.280 -2.047 3.421 1.00 61.44 C ATOM 21 CD LYS A 3 10.294 -2.629 2.450 1.00 22.21 C ATOM 22 CE LYS A 3 9.697 -3.767 1.636 1.00 44.11 C ATOM 23 NZ LYS A 3 10.471 -4.022 0.389 1.00 30.12 N ATOM 0 H LYS A 3 6.307 1.146 2.340 1.00 72.22 H new ATOM 0 HA LYS A 3 6.807 -1.402 3.458 1.00 42.40 H new ATOM 0 HB2 LYS A 3 8.919 -0.614 1.876 1.00 2.32 H new ATOM 0 HB3 LYS A 3 9.375 0.089 3.415 1.00 2.32 H new ATOM 0 HG2 LYS A 3 9.735 -1.945 4.406 1.00 61.44 H new ATOM 0 HG3 LYS A 3 8.440 -2.734 3.527 1.00 61.44 H new ATOM 0 HD2 LYS A 3 10.647 -1.846 1.779 1.00 22.21 H new ATOM 0 HD3 LYS A 3 11.162 -2.991 3.002 1.00 22.21 H new ATOM 0 HE2 LYS A 3 9.674 -4.673 2.241 1.00 44.11 H new ATOM 0 HE3 LYS A 3 8.665 -3.528 1.380 1.00 44.11 H new ATOM 0 HZ1 LYS A 3 10.033 -4.804 -0.138 1.00 30.12 H new ATOM 0 HZ2 LYS A 3 10.472 -3.165 -0.200 1.00 30.12 H new ATOM 0 HZ3 LYS A 3 11.450 -4.275 0.633 1.00 30.12 H new ATOM 37 N GLY A 4 6.671 -0.197 5.607 1.00 14.42 N ATOM 38 CA GLY A 4 6.515 0.521 6.859 1.00 51.12 C ATOM 39 C GLY A 4 5.722 -0.265 7.884 1.00 70.54 C ATOM 40 O GLY A 4 5.446 -1.453 7.709 1.00 42.43 O ATOM 0 H GLY A 4 6.363 -1.169 5.629 1.00 14.42 H new ATOM 0 HA2 GLY A 4 7.499 0.753 7.266 1.00 51.12 H new ATOM 0 HA3 GLY A 4 6.016 1.471 6.669 1.00 51.12 H new ATOM 44 N PRO A 5 5.343 0.402 8.984 1.00 61.23 N ATOM 45 CA PRO A 5 4.573 -0.223 10.063 1.00 71.51 C ATOM 46 C PRO A 5 3.142 -0.542 9.644 1.00 33.13 C ATOM 47 O PRO A 5 2.617 -1.611 9.957 1.00 21.31 O ATOM 48 CB PRO A 5 4.584 0.837 11.167 1.00 73.12 C ATOM 49 CG PRO A 5 4.773 2.129 10.449 1.00 31.34 C ATOM 50 CD PRO A 5 5.637 1.818 9.259 1.00 40.35 C ATOM 0 HA PRO A 5 4.999 -1.179 10.367 1.00 71.51 H new ATOM 0 HB2 PRO A 5 3.652 0.830 11.732 1.00 73.12 H new ATOM 0 HB3 PRO A 5 5.389 0.658 11.879 1.00 73.12 H new ATOM 0 HG2 PRO A 5 3.815 2.546 10.138 1.00 31.34 H new ATOM 0 HG3 PRO A 5 5.248 2.868 11.094 1.00 31.34 H new ATOM 0 HD2 PRO A 5 5.391 2.452 8.407 1.00 40.35 H new ATOM 0 HD3 PRO A 5 6.693 1.974 9.478 1.00 40.35 H new ATOM 58 N ILE A 6 2.516 0.391 8.936 1.00 52.45 N ATOM 59 CA ILE A 6 1.146 0.208 8.473 1.00 13.31 C ATOM 60 C ILE A 6 1.105 -0.602 7.182 1.00 31.42 C ATOM 61 O ILE A 6 1.871 -0.349 6.253 1.00 43.34 O ATOM 62 CB ILE A 6 0.445 1.560 8.240 1.00 71.33 C ATOM 63 CG1 ILE A 6 0.721 2.510 9.406 1.00 11.35 C ATOM 64 CG2 ILE A 6 -1.052 1.356 8.058 1.00 22.12 C ATOM 65 CD1 ILE A 6 0.058 3.862 9.255 1.00 64.34 C ATOM 0 H ILE A 6 2.936 1.282 8.670 1.00 52.45 H new ATOM 0 HA ILE A 6 0.618 -0.336 9.257 1.00 13.31 H new ATOM 0 HB ILE A 6 0.844 2.007 7.330 1.00 71.33 H new ATOM 0 HG12 ILE A 6 0.377 2.047 10.331 1.00 11.35 H new ATOM 0 HG13 ILE A 6 1.798 2.651 9.502 1.00 11.35 H new ATOM 0 HG21 ILE A 6 -1.533 2.320 7.894 1.00 22.12 H new ATOM 0 HG22 ILE A 6 -1.229 0.711 7.197 1.00 22.12 H new ATOM 0 HG23 ILE A 6 -1.467 0.890 8.952 1.00 22.12 H new ATOM 0 HD11 ILE A 6 0.297 4.483 10.118 1.00 64.34 H new ATOM 0 HD12 ILE A 6 0.421 4.346 8.348 1.00 64.34 H new ATOM 0 HD13 ILE A 6 -1.022 3.732 9.190 1.00 64.34 H new ATOM 77 N PHE A 7 0.204 -1.578 7.131 1.00 61.11 N ATOM 78 CA PHE A 7 0.062 -2.426 5.953 1.00 20.32 C ATOM 79 C PHE A 7 -0.884 -1.793 4.938 1.00 53.34 C ATOM 80 O PHE A 7 -1.186 -2.385 3.902 1.00 11.12 O ATOM 81 CB PHE A 7 -0.454 -3.810 6.354 1.00 11.32 C ATOM 82 CG PHE A 7 -1.536 -4.331 5.452 1.00 41.32 C ATOM 83 CD1 PHE A 7 -1.225 -5.142 4.372 1.00 10.24 C ATOM 84 CD2 PHE A 7 -2.864 -4.009 5.683 1.00 44.23 C ATOM 85 CE1 PHE A 7 -2.218 -5.623 3.540 1.00 31.21 C ATOM 86 CE2 PHE A 7 -3.861 -4.488 4.854 1.00 1.53 C ATOM 87 CZ PHE A 7 -3.538 -5.295 3.781 1.00 43.30 C ATOM 0 H PHE A 7 -0.438 -1.801 7.891 1.00 61.11 H new ATOM 0 HA PHE A 7 1.044 -2.531 5.492 1.00 20.32 H new ATOM 0 HB2 PHE A 7 0.379 -4.514 6.353 1.00 11.32 H new ATOM 0 HB3 PHE A 7 -0.833 -3.766 7.375 1.00 11.32 H new ATOM 0 HD1 PHE A 7 -0.195 -5.401 4.178 1.00 10.24 H new ATOM 0 HD2 PHE A 7 -3.123 -3.377 6.520 1.00 44.23 H new ATOM 0 HE1 PHE A 7 -1.962 -6.255 2.702 1.00 31.21 H new ATOM 0 HE2 PHE A 7 -4.892 -4.231 5.045 1.00 1.53 H new ATOM 0 HZ PHE A 7 -4.316 -5.669 3.132 1.00 43.30 H new ATOM 97 N GLU A 8 -1.349 -0.585 5.243 1.00 22.25 N ATOM 98 CA GLU A 8 -2.262 0.128 4.358 1.00 1.01 C ATOM 99 C GLU A 8 -3.650 -0.506 4.382 1.00 24.50 C ATOM 100 O GLU A 8 -3.796 -1.715 4.194 1.00 14.32 O ATOM 101 CB GLU A 8 -1.718 0.137 2.928 1.00 1.20 C ATOM 102 CG GLU A 8 -0.243 0.491 2.840 1.00 1.32 C ATOM 103 CD GLU A 8 0.294 0.408 1.424 1.00 32.24 C ATOM 104 OE1 GLU A 8 0.253 -0.695 0.839 1.00 10.23 O ATOM 105 OE2 GLU A 8 0.755 1.444 0.902 1.00 55.01 O ATOM 0 H GLU A 8 -1.108 -0.080 6.096 1.00 22.25 H new ATOM 0 HA GLU A 8 -2.345 1.155 4.714 1.00 1.01 H new ATOM 0 HB2 GLU A 8 -1.874 -0.845 2.483 1.00 1.20 H new ATOM 0 HB3 GLU A 8 -2.290 0.850 2.335 1.00 1.20 H new ATOM 0 HG2 GLU A 8 -0.092 1.500 3.223 1.00 1.32 H new ATOM 0 HG3 GLU A 8 0.327 -0.182 3.481 1.00 1.32 H new ATOM 112 N THR A 9 -4.667 0.317 4.615 1.00 3.33 N ATOM 113 CA THR A 9 -6.042 -0.162 4.666 1.00 51.21 C ATOM 114 C THR A 9 -6.836 0.317 3.456 1.00 70.02 C ATOM 115 O THR A 9 -7.747 1.135 3.584 1.00 42.24 O ATOM 116 CB THR A 9 -6.753 0.306 5.950 1.00 71.02 C ATOM 117 OG1 THR A 9 -6.856 1.734 5.960 1.00 14.20 O ATOM 118 CG2 THR A 9 -6.000 -0.162 7.186 1.00 14.12 C ATOM 0 H THR A 9 -4.564 1.320 4.772 1.00 3.33 H new ATOM 0 HA THR A 9 -5.998 -1.251 4.661 1.00 51.21 H new ATOM 0 HB THR A 9 -7.752 -0.130 5.966 1.00 71.02 H new ATOM 0 HG1 THR A 9 -7.303 2.035 5.142 1.00 14.20 H new ATOM 0 HG21 THR A 9 -6.521 0.180 8.080 1.00 14.12 H new ATOM 0 HG22 THR A 9 -5.949 -1.251 7.190 1.00 14.12 H new ATOM 0 HG23 THR A 9 -4.990 0.249 7.174 1.00 14.12 H new ATOM 126 N TRP A 10 -6.486 -0.198 2.283 1.00 25.10 N ATOM 127 CA TRP A 10 -7.167 0.177 1.049 1.00 0.33 C ATOM 128 C TRP A 10 -6.664 -0.655 -0.125 1.00 73.01 C ATOM 129 O TRP A 10 -7.425 -0.985 -1.035 1.00 62.13 O ATOM 130 CB TRP A 10 -6.961 1.665 0.761 1.00 0.21 C ATOM 131 CG TRP A 10 -5.540 2.016 0.437 1.00 13.43 C ATOM 132 CD1 TRP A 10 -4.935 1.938 -0.784 1.00 64.21 C ATOM 133 CD2 TRP A 10 -4.548 2.500 1.349 1.00 21.52 C ATOM 134 NE1 TRP A 10 -3.625 2.343 -0.686 1.00 72.15 N ATOM 135 CE2 TRP A 10 -3.364 2.693 0.612 1.00 44.54 C ATOM 136 CE3 TRP A 10 -4.545 2.789 2.716 1.00 1.23 C ATOM 137 CZ2 TRP A 10 -2.191 3.162 1.197 1.00 4.12 C ATOM 138 CZ3 TRP A 10 -3.380 3.254 3.296 1.00 22.11 C ATOM 139 CH2 TRP A 10 -2.216 3.438 2.537 1.00 31.54 C ATOM 0 H TRP A 10 -5.734 -0.877 2.160 1.00 25.10 H new ATOM 0 HA TRP A 10 -8.232 -0.017 1.177 1.00 0.33 H new ATOM 0 HB2 TRP A 10 -7.599 1.958 -0.072 1.00 0.21 H new ATOM 0 HB3 TRP A 10 -7.282 2.243 1.627 1.00 0.21 H new ATOM 0 HD1 TRP A 10 -5.415 1.607 -1.693 1.00 64.21 H new ATOM 0 HE1 TRP A 10 -2.956 2.377 -1.455 1.00 72.15 H new ATOM 0 HE3 TRP A 10 -5.437 2.651 3.309 1.00 1.23 H new ATOM 0 HZ2 TRP A 10 -1.293 3.303 0.614 1.00 4.12 H new ATOM 0 HZ3 TRP A 10 -3.366 3.479 4.352 1.00 22.11 H new ATOM 0 HH2 TRP A 10 -1.322 3.805 3.019 1.00 31.54 H new ATOM 150 N VAL A 11 -5.379 -0.992 -0.099 1.00 3.00 N ATOM 151 CA VAL A 11 -4.775 -1.787 -1.161 1.00 71.44 C ATOM 152 C VAL A 11 -5.181 -3.253 -1.049 1.00 51.43 C ATOM 153 O VAL A 11 -5.323 -3.949 -2.055 1.00 43.44 O ATOM 154 CB VAL A 11 -3.238 -1.688 -1.133 1.00 33.32 C ATOM 155 CG1 VAL A 11 -2.779 -0.349 -1.688 1.00 11.54 C ATOM 156 CG2 VAL A 11 -2.718 -1.896 0.281 1.00 2.45 C ATOM 0 H VAL A 11 -4.736 -0.727 0.647 1.00 3.00 H new ATOM 0 HA VAL A 11 -5.140 -1.382 -2.105 1.00 71.44 H new ATOM 0 HB VAL A 11 -2.828 -2.475 -1.766 1.00 33.32 H new ATOM 0 HG11 VAL A 11 -1.691 -0.297 -1.660 1.00 11.54 H new ATOM 0 HG12 VAL A 11 -3.121 -0.245 -2.718 1.00 11.54 H new ATOM 0 HG13 VAL A 11 -3.196 0.457 -1.084 1.00 11.54 H new ATOM 0 HG21 VAL A 11 -1.630 -1.823 0.283 1.00 2.45 H new ATOM 0 HG22 VAL A 11 -3.134 -1.132 0.938 1.00 2.45 H new ATOM 0 HG23 VAL A 11 -3.016 -2.882 0.637 1.00 2.45 H new ATOM 166 N THR A 12 -5.368 -3.717 0.182 1.00 11.35 N ATOM 167 CA THR A 12 -5.757 -5.100 0.427 1.00 15.43 C ATOM 168 C THR A 12 -5.056 -6.048 -0.539 1.00 0.53 C ATOM 169 O THR A 12 -5.664 -6.987 -1.051 1.00 44.32 O ATOM 170 CB THR A 12 -7.281 -5.286 0.296 1.00 1.01 C ATOM 171 OG1 THR A 12 -7.637 -6.639 0.601 1.00 10.15 O ATOM 172 CG2 THR A 12 -7.750 -4.938 -1.109 1.00 3.55 C ATOM 0 H THR A 12 -5.256 -3.155 1.026 1.00 11.35 H new ATOM 0 HA THR A 12 -5.455 -5.337 1.447 1.00 15.43 H new ATOM 0 HB THR A 12 -7.769 -4.614 1.002 1.00 1.01 H new ATOM 0 HG1 THR A 12 -7.115 -7.249 0.039 1.00 10.15 H new ATOM 0 HG21 THR A 12 -8.829 -5.077 -1.177 1.00 3.55 H new ATOM 0 HG22 THR A 12 -7.503 -3.899 -1.328 1.00 3.55 H new ATOM 0 HG23 THR A 12 -7.254 -5.588 -1.830 1.00 3.55 H new ATOM 180 N GLU A 13 -3.774 -5.795 -0.782 1.00 24.11 N ATOM 181 CA GLU A 13 -2.990 -6.627 -1.687 1.00 73.53 C ATOM 182 C GLU A 13 -1.806 -7.257 -0.960 1.00 23.11 C ATOM 183 O GLU A 13 -1.442 -8.403 -1.219 1.00 62.24 O ATOM 184 CB GLU A 13 -2.493 -5.800 -2.874 1.00 64.14 C ATOM 185 CG GLU A 13 -1.814 -6.629 -3.952 1.00 3.21 C ATOM 186 CD GLU A 13 -2.029 -6.066 -5.343 1.00 43.42 C ATOM 187 OE1 GLU A 13 -2.856 -6.630 -6.090 1.00 23.12 O ATOM 188 OE2 GLU A 13 -1.370 -5.061 -5.686 1.00 35.34 O ATOM 0 H GLU A 13 -3.257 -5.021 -0.365 1.00 24.11 H new ATOM 0 HA GLU A 13 -3.634 -7.426 -2.054 1.00 73.53 H new ATOM 0 HB2 GLU A 13 -3.337 -5.268 -3.314 1.00 64.14 H new ATOM 0 HB3 GLU A 13 -1.794 -5.046 -2.513 1.00 64.14 H new ATOM 0 HG2 GLU A 13 -0.745 -6.680 -3.746 1.00 3.21 H new ATOM 0 HG3 GLU A 13 -2.195 -7.650 -3.914 1.00 3.21 H new ATOM 195 N GLY A 14 -1.208 -6.498 -0.047 1.00 5.50 N ATOM 196 CA GLY A 14 -0.070 -6.997 0.704 1.00 53.34 C ATOM 197 C GLY A 14 1.126 -6.069 0.629 1.00 10.32 C ATOM 198 O GLY A 14 2.151 -6.412 0.041 1.00 34.24 O ATOM 0 H GLY A 14 -1.491 -5.546 0.186 1.00 5.50 H new ATOM 0 HA2 GLY A 14 -0.357 -7.131 1.747 1.00 53.34 H new ATOM 0 HA3 GLY A 14 0.211 -7.979 0.322 1.00 53.34 H new ATOM 202 N ASN A 15 0.995 -4.888 1.226 1.00 62.23 N ATOM 203 CA ASN A 15 2.074 -3.907 1.222 1.00 13.44 C ATOM 204 C ASN A 15 2.004 -3.018 2.460 1.00 11.44 C ATOM 205 O ASN A 15 1.172 -3.229 3.343 1.00 22.03 O ATOM 206 CB ASN A 15 2.005 -3.047 -0.041 1.00 51.32 C ATOM 207 CG ASN A 15 2.492 -3.787 -1.272 1.00 23.23 C ATOM 208 OD1 ASN A 15 3.694 -3.970 -1.464 1.00 24.51 O ATOM 209 ND2 ASN A 15 1.558 -4.217 -2.112 1.00 42.42 N ATOM 0 H ASN A 15 0.153 -4.588 1.718 1.00 62.23 H new ATOM 0 HA ASN A 15 3.022 -4.446 1.235 1.00 13.44 H new ATOM 0 HB2 ASN A 15 0.977 -2.721 -0.199 1.00 51.32 H new ATOM 0 HB3 ASN A 15 2.606 -2.149 0.101 1.00 51.32 H new ATOM 0 HD21 ASN A 15 1.825 -4.722 -2.957 1.00 42.42 H new ATOM 0 HD22 ASN A 15 0.573 -4.043 -1.912 1.00 42.42 H new ATOM 216 N TYR A 16 2.882 -2.023 2.517 1.00 1.45 N ATOM 217 CA TYR A 16 2.922 -1.102 3.648 1.00 73.14 C ATOM 218 C TYR A 16 3.165 0.328 3.177 1.00 43.52 C ATOM 219 O TYR A 16 3.228 0.597 1.977 1.00 51.12 O ATOM 220 CB TYR A 16 4.014 -1.519 4.634 1.00 70.21 C ATOM 221 CG TYR A 16 3.751 -2.850 5.302 1.00 52.13 C ATOM 222 CD1 TYR A 16 3.305 -2.913 6.616 1.00 20.43 C ATOM 223 CD2 TYR A 16 3.949 -4.044 4.619 1.00 52.41 C ATOM 224 CE1 TYR A 16 3.064 -4.127 7.231 1.00 51.10 C ATOM 225 CE2 TYR A 16 3.709 -5.261 5.225 1.00 32.50 C ATOM 226 CZ TYR A 16 3.267 -5.298 6.531 1.00 13.01 C ATOM 227 OH TYR A 16 3.028 -6.509 7.139 1.00 71.21 O ATOM 0 H TYR A 16 3.576 -1.833 1.794 1.00 1.45 H new ATOM 0 HA TYR A 16 1.955 -1.141 4.150 1.00 73.14 H new ATOM 0 HB2 TYR A 16 4.967 -1.568 4.108 1.00 70.21 H new ATOM 0 HB3 TYR A 16 4.112 -0.750 5.401 1.00 70.21 H new ATOM 0 HD1 TYR A 16 3.144 -1.998 7.166 1.00 20.43 H new ATOM 0 HD2 TYR A 16 4.297 -4.019 3.597 1.00 52.41 H new ATOM 0 HE1 TYR A 16 2.719 -4.159 8.254 1.00 51.10 H new ATOM 0 HE2 TYR A 16 3.867 -6.179 4.679 1.00 32.50 H new ATOM 0 HH TYR A 16 3.219 -7.235 6.509 1.00 71.21 H new ATOM 237 N TYR A 17 3.302 1.243 4.131 1.00 65.34 N ATOM 238 CA TYR A 17 3.538 2.647 3.815 1.00 35.23 C ATOM 239 C TYR A 17 3.847 3.444 5.079 1.00 44.25 C ATOM 240 O TYR A 17 4.659 4.369 5.059 1.00 34.13 O ATOM 241 CB TYR A 17 2.319 3.243 3.108 1.00 3.33 C ATOM 242 CG TYR A 17 1.459 4.103 4.006 1.00 35.34 C ATOM 243 CD1 TYR A 17 1.583 5.487 4.003 1.00 32.33 C ATOM 244 CD2 TYR A 17 0.522 3.531 4.859 1.00 50.14 C ATOM 245 CE1 TYR A 17 0.799 6.276 4.823 1.00 60.04 C ATOM 246 CE2 TYR A 17 -0.267 4.313 5.680 1.00 30.42 C ATOM 247 CZ TYR A 17 -0.125 5.684 5.659 1.00 43.42 C ATOM 248 OH TYR A 17 -0.908 6.466 6.477 1.00 42.23 O ATOM 0 H TYR A 17 3.254 1.038 5.129 1.00 65.34 H new ATOM 0 HA TYR A 17 4.400 2.705 3.150 1.00 35.23 H new ATOM 0 HB2 TYR A 17 2.657 3.841 2.261 1.00 3.33 H new ATOM 0 HB3 TYR A 17 1.712 2.433 2.704 1.00 3.33 H new ATOM 0 HD1 TYR A 17 2.304 5.954 3.349 1.00 32.33 H new ATOM 0 HD2 TYR A 17 0.409 2.457 4.880 1.00 50.14 H new ATOM 0 HE1 TYR A 17 0.909 7.350 4.809 1.00 60.04 H new ATOM 0 HE2 TYR A 17 -0.992 3.853 6.335 1.00 30.42 H new ATOM 0 HH TYR A 17 -1.507 5.894 7.001 1.00 42.23 H new ATOM 258 N GLY A 18 3.194 3.078 6.177 1.00 24.43 N ATOM 259 CA GLY A 18 3.413 3.767 7.435 1.00 1.52 C ATOM 260 C GLY A 18 2.463 4.932 7.631 1.00 75.13 C ATOM 261 O GLY A 18 2.887 6.086 7.681 1.00 13.31 O ATOM 0 H GLY A 18 2.517 2.316 6.218 1.00 24.43 H new ATOM 0 HA2 GLY A 18 3.293 3.062 8.258 1.00 1.52 H new ATOM 0 HA3 GLY A 18 4.440 4.129 7.473 1.00 1.52 H new