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 OE2 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -147:sc= -25.5! (180deg=-28.6!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -59:sc= 0.695 USER MOD Single : A 12 THR OG1 : rot -53:sc= 0.92 USER MOD Single : A 15 ASN : amide:sc= -0.358 X(o=-0.36,f=-0.36) 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 1.264 -0.137 -0.091 1.00 75.24 N ATOM 2 CA GLY A 1 1.971 -0.151 -1.359 1.00 33.34 C ATOM 3 C GLY A 1 3.386 0.378 -1.239 1.00 10.15 C ATOM 4 O GLY A 1 3.686 1.479 -1.699 1.00 34.11 O ATOM 0 H2 GLY A 1 0.605 -0.941 -0.052 1.00 75.24 H new ATOM 0 H3 GLY A 1 1.948 -0.212 0.689 1.00 75.24 H new ATOM 0 HA2 GLY A 1 1.999 -1.170 -1.745 1.00 33.34 H new ATOM 0 HA3 GLY A 1 1.422 0.450 -2.084 1.00 33.34 H new ATOM 8 N GLY A 2 4.260 -0.408 -0.616 1.00 15.41 N ATOM 9 CA GLY A 2 5.640 0.006 -0.446 1.00 41.32 C ATOM 10 C GLY A 2 6.363 -0.806 0.609 1.00 24.24 C ATOM 11 O GLY A 2 6.720 -1.962 0.378 1.00 0.23 O ATOM 0 H GLY A 2 4.036 -1.324 -0.226 1.00 15.41 H new ATOM 0 HA2 GLY A 2 6.165 -0.090 -1.397 1.00 41.32 H new ATOM 0 HA3 GLY A 2 5.669 1.060 -0.171 1.00 41.32 H new ATOM 15 N LYS A 3 6.583 -0.201 1.772 1.00 73.50 N ATOM 16 CA LYS A 3 7.269 -0.875 2.868 1.00 32.20 C ATOM 17 C LYS A 3 7.239 -0.024 4.134 1.00 60.25 C ATOM 18 O LYS A 3 7.648 1.136 4.123 1.00 51.13 O ATOM 19 CB LYS A 3 8.717 -1.180 2.480 1.00 63.04 C ATOM 20 CG LYS A 3 9.361 -2.261 3.331 1.00 52.10 C ATOM 21 CD LYS A 3 10.867 -2.082 3.414 1.00 24.02 C ATOM 22 CE LYS A 3 11.248 -1.033 4.447 1.00 11.43 C ATOM 23 NZ LYS A 3 11.992 0.103 3.836 1.00 52.41 N ATOM 0 H LYS A 3 6.296 0.755 1.980 1.00 73.50 H new ATOM 0 HA LYS A 3 6.748 -1.811 3.068 1.00 32.20 H new ATOM 0 HB2 LYS A 3 8.747 -1.487 1.434 1.00 63.04 H new ATOM 0 HB3 LYS A 3 9.306 -0.266 2.561 1.00 63.04 H new ATOM 0 HG2 LYS A 3 8.935 -2.238 4.334 1.00 52.10 H new ATOM 0 HG3 LYS A 3 9.133 -3.240 2.911 1.00 52.10 H new ATOM 0 HD2 LYS A 3 11.334 -3.033 3.671 1.00 24.02 H new ATOM 0 HD3 LYS A 3 11.254 -1.790 2.438 1.00 24.02 H new ATOM 0 HE2 LYS A 3 10.347 -0.658 4.933 1.00 11.43 H new ATOM 0 HE3 LYS A 3 11.860 -1.493 5.223 1.00 11.43 H new ATOM 0 HZ1 LYS A 3 12.233 0.796 4.573 1.00 52.41 H new ATOM 0 HZ2 LYS A 3 12.865 -0.251 3.394 1.00 52.41 H new ATOM 0 HZ3 LYS A 3 11.398 0.558 3.114 1.00 52.41 H new ATOM 37 N GLY A 4 6.753 -0.610 5.224 1.00 3.21 N ATOM 38 CA GLY A 4 6.681 0.109 6.482 1.00 11.35 C ATOM 39 C GLY A 4 5.902 -0.648 7.539 1.00 31.43 C ATOM 40 O GLY A 4 5.573 -1.823 7.375 1.00 21.53 O ATOM 0 H GLY A 4 6.408 -1.569 5.258 1.00 3.21 H new ATOM 0 HA2 GLY A 4 7.691 0.300 6.846 1.00 11.35 H new ATOM 0 HA3 GLY A 4 6.213 1.079 6.316 1.00 11.35 H new ATOM 44 N PRO A 5 5.596 0.030 8.655 1.00 40.51 N ATOM 45 CA PRO A 5 4.848 -0.567 9.765 1.00 23.02 C ATOM 46 C PRO A 5 3.389 -0.829 9.407 1.00 4.12 C ATOM 47 O PRO A 5 2.839 -1.880 9.735 1.00 23.55 O ATOM 48 CB PRO A 5 4.947 0.489 10.868 1.00 12.54 C ATOM 49 CG PRO A 5 5.156 1.775 10.145 1.00 74.34 C ATOM 50 CD PRO A 5 5.956 1.434 8.918 1.00 20.11 C ATOM 0 HA PRO A 5 5.249 -1.540 10.050 1.00 23.02 H new ATOM 0 HB2 PRO A 5 4.040 0.517 11.471 1.00 12.54 H new ATOM 0 HB3 PRO A 5 5.774 0.277 11.546 1.00 12.54 H new ATOM 0 HG2 PRO A 5 4.203 2.231 9.876 1.00 74.34 H new ATOM 0 HG3 PRO A 5 5.687 2.493 10.770 1.00 74.34 H new ATOM 0 HD2 PRO A 5 5.698 2.079 8.078 1.00 20.11 H new ATOM 0 HD3 PRO A 5 7.026 1.549 9.091 1.00 20.11 H new ATOM 58 N ILE A 6 2.769 0.133 8.732 1.00 32.15 N ATOM 59 CA ILE A 6 1.374 0.005 8.329 1.00 61.51 C ATOM 60 C ILE A 6 1.247 -0.799 7.039 1.00 33.34 C ATOM 61 O ILE A 6 1.982 -0.573 6.079 1.00 44.45 O ATOM 62 CB ILE A 6 0.717 1.383 8.128 1.00 32.25 C ATOM 63 CG1 ILE A 6 1.079 2.318 9.284 1.00 25.10 C ATOM 64 CG2 ILE A 6 -0.793 1.238 8.011 1.00 31.43 C ATOM 65 CD1 ILE A 6 0.466 3.695 9.162 1.00 14.03 C ATOM 0 H ILE A 6 3.210 1.009 8.453 1.00 32.15 H new ATOM 0 HA ILE A 6 0.860 -0.519 9.134 1.00 61.51 H new ATOM 0 HB ILE A 6 1.094 1.817 7.202 1.00 32.25 H new ATOM 0 HG12 ILE A 6 0.754 1.866 10.221 1.00 25.10 H new ATOM 0 HG13 ILE A 6 2.163 2.415 9.336 1.00 25.10 H new ATOM 0 HG21 ILE A 6 -1.243 2.221 7.869 1.00 31.43 H new ATOM 0 HG22 ILE A 6 -1.033 0.603 7.158 1.00 31.43 H new ATOM 0 HG23 ILE A 6 -1.187 0.787 8.922 1.00 31.43 H new ATOM 0 HD11 ILE A 6 0.765 4.303 10.016 1.00 14.03 H new ATOM 0 HD12 ILE A 6 0.811 4.166 8.242 1.00 14.03 H new ATOM 0 HD13 ILE A 6 -0.620 3.609 9.141 1.00 14.03 H new ATOM 77 N PHE A 7 0.307 -1.739 7.025 1.00 52.34 N ATOM 78 CA PHE A 7 0.082 -2.576 5.852 1.00 34.44 C ATOM 79 C PHE A 7 -0.881 -1.902 4.879 1.00 30.50 C ATOM 80 O PHE A 7 -1.249 -2.478 3.856 1.00 61.42 O ATOM 81 CB PHE A 7 -0.471 -3.940 6.272 1.00 13.13 C ATOM 82 CG PHE A 7 -1.609 -4.415 5.414 1.00 22.54 C ATOM 83 CD1 PHE A 7 -1.374 -5.234 4.321 1.00 14.23 C ATOM 84 CD2 PHE A 7 -2.912 -4.044 5.701 1.00 55.30 C ATOM 85 CE1 PHE A 7 -2.419 -5.674 3.530 1.00 41.41 C ATOM 86 CE2 PHE A 7 -3.961 -4.481 4.914 1.00 41.44 C ATOM 87 CZ PHE A 7 -3.714 -5.296 3.826 1.00 2.51 C ATOM 0 H PHE A 7 -0.310 -1.940 7.812 1.00 52.34 H new ATOM 0 HA PHE A 7 1.038 -2.718 5.349 1.00 34.44 H new ATOM 0 HB2 PHE A 7 0.332 -4.676 6.236 1.00 13.13 H new ATOM 0 HB3 PHE A 7 -0.806 -3.884 7.308 1.00 13.13 H new ATOM 0 HD1 PHE A 7 -0.363 -5.532 4.085 1.00 14.23 H new ATOM 0 HD2 PHE A 7 -3.111 -3.406 6.549 1.00 55.30 H new ATOM 0 HE1 PHE A 7 -2.223 -6.313 2.681 1.00 41.41 H new ATOM 0 HE2 PHE A 7 -4.973 -4.186 5.149 1.00 41.44 H new ATOM 0 HZ PHE A 7 -4.532 -5.637 3.208 1.00 2.51 H new ATOM 97 N GLU A 8 -1.285 -0.679 5.207 1.00 23.00 N ATOM 98 CA GLU A 8 -2.206 0.073 4.363 1.00 63.34 C ATOM 99 C GLU A 8 -3.615 -0.508 4.443 1.00 64.04 C ATOM 100 O GLU A 8 -3.815 -1.709 4.260 1.00 74.25 O ATOM 101 CB GLU A 8 -1.722 0.067 2.911 1.00 3.41 C ATOM 102 CG GLU A 8 -0.239 0.364 2.763 1.00 41.12 C ATOM 103 CD GLU A 8 0.236 0.260 1.327 1.00 62.34 C ATOM 104 OE1 GLU A 8 0.711 1.280 0.784 1.00 73.42 O ATOM 105 OE2 GLU A 8 0.134 -0.841 0.746 1.00 55.35 O ATOM 0 H GLU A 8 -0.989 -0.188 6.051 1.00 23.00 H new ATOM 0 HA GLU A 8 -2.234 1.101 4.725 1.00 63.34 H new ATOM 0 HB2 GLU A 8 -1.935 -0.907 2.470 1.00 3.41 H new ATOM 0 HB3 GLU A 8 -2.290 0.805 2.344 1.00 3.41 H new ATOM 0 HG2 GLU A 8 -0.034 1.367 3.138 1.00 41.12 H new ATOM 0 HG3 GLU A 8 0.330 -0.330 3.381 1.00 41.12 H new ATOM 112 N THR A 9 -4.589 0.354 4.718 1.00 22.42 N ATOM 113 CA THR A 9 -5.978 -0.072 4.825 1.00 75.45 C ATOM 114 C THR A 9 -6.802 0.441 3.649 1.00 34.21 C ATOM 115 O THR A 9 -7.675 1.293 3.816 1.00 41.01 O ATOM 116 CB THR A 9 -6.617 0.418 6.138 1.00 75.24 C ATOM 117 OG1 THR A 9 -8.025 0.155 6.126 1.00 60.34 O ATOM 118 CG2 THR A 9 -6.376 1.907 6.334 1.00 75.03 C ATOM 0 H THR A 9 -4.441 1.352 4.871 1.00 22.42 H new ATOM 0 HA THR A 9 -5.976 -1.162 4.816 1.00 75.45 H new ATOM 0 HB THR A 9 -6.154 -0.121 6.965 1.00 75.24 H new ATOM 0 HG1 THR A 9 -8.437 0.611 5.363 1.00 60.34 H new ATOM 0 HG21 THR A 9 -6.836 2.230 7.268 1.00 75.03 H new ATOM 0 HG22 THR A 9 -5.304 2.100 6.372 1.00 75.03 H new ATOM 0 HG23 THR A 9 -6.815 2.459 5.503 1.00 75.03 H new ATOM 126 N TRP A 10 -6.521 -0.083 2.462 1.00 64.31 N ATOM 127 CA TRP A 10 -7.237 0.322 1.258 1.00 13.31 C ATOM 128 C TRP A 10 -6.815 -0.524 0.062 1.00 35.32 C ATOM 129 O TRP A 10 -7.625 -0.822 -0.817 1.00 3.24 O ATOM 130 CB TRP A 10 -6.986 1.802 0.965 1.00 55.33 C ATOM 131 CG TRP A 10 -5.568 2.100 0.583 1.00 10.21 C ATOM 132 CD1 TRP A 10 -5.017 2.003 -0.663 1.00 24.45 C ATOM 133 CD2 TRP A 10 -4.521 2.542 1.454 1.00 11.10 C ATOM 134 NE1 TRP A 10 -3.690 2.357 -0.618 1.00 42.24 N ATOM 135 CE2 TRP A 10 -3.362 2.693 0.668 1.00 4.13 C ATOM 136 CE3 TRP A 10 -4.450 2.827 2.820 1.00 35.13 C ATOM 137 CZ2 TRP A 10 -2.148 3.115 1.206 1.00 74.22 C ATOM 138 CZ3 TRP A 10 -3.246 3.245 3.352 1.00 24.12 C ATOM 139 CH2 TRP A 10 -2.108 3.387 2.546 1.00 20.53 C ATOM 0 H TRP A 10 -5.802 -0.790 2.307 1.00 64.31 H new ATOM 0 HA TRP A 10 -8.302 0.168 1.430 1.00 13.31 H new ATOM 0 HB2 TRP A 10 -7.647 2.123 0.160 1.00 55.33 H new ATOM 0 HB3 TRP A 10 -7.249 2.389 1.845 1.00 55.33 H new ATOM 0 HD1 TRP A 10 -5.546 1.694 -1.552 1.00 24.45 H new ATOM 0 HE1 TRP A 10 -3.052 2.368 -1.414 1.00 42.24 H new ATOM 0 HE3 TRP A 10 -5.322 2.722 3.449 1.00 35.13 H new ATOM 0 HZ2 TRP A 10 -1.270 3.224 0.587 1.00 74.22 H new ATOM 0 HZ3 TRP A 10 -3.180 3.466 4.407 1.00 24.12 H new ATOM 0 HH2 TRP A 10 -1.181 3.718 2.992 1.00 20.53 H new ATOM 150 N VAL A 11 -5.544 -0.910 0.035 1.00 63.13 N ATOM 151 CA VAL A 11 -5.015 -1.724 -1.053 1.00 71.13 C ATOM 152 C VAL A 11 -5.475 -3.172 -0.930 1.00 33.21 C ATOM 153 O VAL A 11 -5.684 -3.857 -1.932 1.00 32.11 O ATOM 154 CB VAL A 11 -3.476 -1.687 -1.085 1.00 64.11 C ATOM 155 CG1 VAL A 11 -2.985 -0.362 -1.649 1.00 24.51 C ATOM 156 CG2 VAL A 11 -2.908 -1.927 0.306 1.00 55.11 C ATOM 0 H VAL A 11 -4.861 -0.672 0.754 1.00 63.13 H new ATOM 0 HA VAL A 11 -5.400 -1.301 -1.981 1.00 71.13 H new ATOM 0 HB VAL A 11 -3.124 -2.485 -1.739 1.00 64.11 H new ATOM 0 HG11 VAL A 11 -1.895 -0.354 -1.664 1.00 24.51 H new ATOM 0 HG12 VAL A 11 -3.363 -0.236 -2.664 1.00 24.51 H new ATOM 0 HG13 VAL A 11 -3.345 0.455 -1.024 1.00 24.51 H new ATOM 0 HG21 VAL A 11 -1.819 -1.897 0.264 1.00 55.11 H new ATOM 0 HG22 VAL A 11 -3.266 -1.152 0.984 1.00 55.11 H new ATOM 0 HG23 VAL A 11 -3.231 -2.903 0.667 1.00 55.11 H new ATOM 166 N THR A 12 -5.633 -3.634 0.307 1.00 64.33 N ATOM 167 CA THR A 12 -6.068 -5.002 0.562 1.00 4.42 C ATOM 168 C THR A 12 -5.444 -5.972 -0.434 1.00 22.31 C ATOM 169 O THR A 12 -6.109 -6.883 -0.926 1.00 21.35 O ATOM 170 CB THR A 12 -7.601 -5.126 0.491 1.00 53.31 C ATOM 171 OG1 THR A 12 -8.000 -6.465 0.806 1.00 44.42 O ATOM 172 CG2 THR A 12 -8.111 -4.752 -0.893 1.00 2.32 C ATOM 0 H THR A 12 -5.466 -3.081 1.148 1.00 64.33 H new ATOM 0 HA THR A 12 -5.737 -5.257 1.569 1.00 4.42 H new ATOM 0 HB THR A 12 -8.033 -4.438 1.218 1.00 53.31 H new ATOM 0 HG1 THR A 12 -7.515 -7.094 0.233 1.00 44.42 H new ATOM 0 HG21 THR A 12 -9.197 -4.847 -0.919 1.00 2.32 H new ATOM 0 HG22 THR A 12 -7.832 -3.723 -1.118 1.00 2.32 H new ATOM 0 HG23 THR A 12 -7.671 -5.418 -1.635 1.00 2.32 H new ATOM 180 N GLU A 13 -4.163 -5.771 -0.726 1.00 63.04 N ATOM 181 CA GLU A 13 -3.450 -6.630 -1.665 1.00 30.02 C ATOM 182 C GLU A 13 -2.261 -7.306 -0.988 1.00 71.42 C ATOM 183 O GLU A 13 -1.950 -8.463 -1.267 1.00 60.51 O ATOM 184 CB GLU A 13 -2.971 -5.819 -2.870 1.00 40.34 C ATOM 185 CG GLU A 13 -2.663 -6.668 -4.092 1.00 73.11 C ATOM 186 CD GLU A 13 -3.446 -6.234 -5.316 1.00 63.34 C ATOM 187 OE1 GLU A 13 -3.118 -5.171 -5.883 1.00 42.31 O ATOM 188 OE2 GLU A 13 -4.386 -6.957 -5.708 1.00 25.44 O ATOM 0 H GLU A 13 -3.598 -5.022 -0.327 1.00 63.04 H new ATOM 0 HA GLU A 13 -4.139 -7.402 -2.007 1.00 30.02 H new ATOM 0 HB2 GLU A 13 -3.734 -5.086 -3.130 1.00 40.34 H new ATOM 0 HB3 GLU A 13 -2.077 -5.262 -2.590 1.00 40.34 H new ATOM 0 HG2 GLU A 13 -1.596 -6.612 -4.309 1.00 73.11 H new ATOM 0 HG3 GLU A 13 -2.889 -7.711 -3.872 1.00 73.11 H new ATOM 195 N GLY A 14 -1.600 -6.574 -0.097 1.00 24.32 N ATOM 196 CA GLY A 14 -0.452 -7.119 0.605 1.00 12.24 C ATOM 197 C GLY A 14 0.775 -6.238 0.481 1.00 0.25 C ATOM 198 O GLY A 14 1.759 -6.619 -0.150 1.00 44.24 O ATOM 0 H GLY A 14 -1.838 -5.614 0.151 1.00 24.32 H new ATOM 0 HA2 GLY A 14 -0.700 -7.244 1.659 1.00 12.24 H new ATOM 0 HA3 GLY A 14 -0.226 -8.110 0.211 1.00 12.24 H new ATOM 202 N ASN A 15 0.716 -5.055 1.085 1.00 31.21 N ATOM 203 CA ASN A 15 1.831 -4.116 1.037 1.00 32.24 C ATOM 204 C ASN A 15 1.849 -3.230 2.279 1.00 52.41 C ATOM 205 O ASN A 15 1.048 -3.411 3.196 1.00 75.21 O ATOM 206 CB ASN A 15 1.741 -3.250 -0.220 1.00 45.35 C ATOM 207 CG ASN A 15 2.157 -4.001 -1.471 1.00 4.24 C ATOM 208 OD1 ASN A 15 3.346 -4.136 -1.760 1.00 62.31 O ATOM 209 ND2 ASN A 15 1.177 -4.493 -2.219 1.00 33.25 N ATOM 0 H ASN A 15 -0.092 -4.724 1.613 1.00 31.21 H new ATOM 0 HA ASN A 15 2.757 -4.690 1.009 1.00 32.24 H new ATOM 0 HB2 ASN A 15 0.719 -2.891 -0.338 1.00 45.35 H new ATOM 0 HB3 ASN A 15 2.375 -2.372 -0.099 1.00 45.35 H new ATOM 0 HD21 ASN A 15 1.396 -5.007 -3.072 1.00 33.25 H new ATOM 0 HD22 ASN A 15 0.205 -4.357 -1.940 1.00 33.25 H new ATOM 216 N TYR A 16 2.767 -2.270 2.301 1.00 64.34 N ATOM 217 CA TYR A 16 2.891 -1.356 3.430 1.00 63.23 C ATOM 218 C TYR A 16 3.171 0.065 2.952 1.00 42.33 C ATOM 219 O TYR A 16 3.196 0.335 1.751 1.00 41.14 O ATOM 220 CB TYR A 16 4.007 -1.820 4.368 1.00 40.41 C ATOM 221 CG TYR A 16 3.720 -3.141 5.044 1.00 34.12 C ATOM 222 CD1 TYR A 16 3.329 -3.191 6.377 1.00 73.23 C ATOM 223 CD2 TYR A 16 3.840 -4.339 4.351 1.00 33.34 C ATOM 224 CE1 TYR A 16 3.066 -4.396 6.999 1.00 33.21 C ATOM 225 CE2 TYR A 16 3.577 -5.549 4.965 1.00 3.32 C ATOM 226 CZ TYR A 16 3.191 -5.572 6.289 1.00 31.01 C ATOM 227 OH TYR A 16 2.930 -6.775 6.904 1.00 10.25 O ATOM 0 H TYR A 16 3.436 -2.105 1.549 1.00 64.34 H new ATOM 0 HA TYR A 16 1.945 -1.358 3.972 1.00 63.23 H new ATOM 0 HB2 TYR A 16 4.934 -1.905 3.801 1.00 40.41 H new ATOM 0 HB3 TYR A 16 4.169 -1.059 5.131 1.00 40.41 H new ATOM 0 HD1 TYR A 16 3.229 -2.272 6.936 1.00 73.23 H new ATOM 0 HD2 TYR A 16 4.144 -4.325 3.315 1.00 33.34 H new ATOM 0 HE1 TYR A 16 2.764 -4.417 8.036 1.00 33.21 H new ATOM 0 HE2 TYR A 16 3.673 -6.471 4.411 1.00 3.32 H new ATOM 0 HH TYR A 16 3.064 -7.505 6.264 1.00 10.25 H new ATOM 237 N TYR A 17 3.382 0.971 3.901 1.00 71.43 N ATOM 238 CA TYR A 17 3.659 2.365 3.578 1.00 14.45 C ATOM 239 C TYR A 17 4.053 3.145 4.829 1.00 44.42 C ATOM 240 O TYR A 17 4.899 4.037 4.777 1.00 43.22 O ATOM 241 CB TYR A 17 2.436 3.012 2.925 1.00 12.04 C ATOM 242 CG TYR A 17 1.648 3.901 3.861 1.00 24.14 C ATOM 243 CD1 TYR A 17 1.827 5.279 3.856 1.00 33.01 C ATOM 244 CD2 TYR A 17 0.727 3.363 4.752 1.00 43.15 C ATOM 245 CE1 TYR A 17 1.110 6.095 4.710 1.00 41.21 C ATOM 246 CE2 TYR A 17 0.005 4.172 5.608 1.00 63.42 C ATOM 247 CZ TYR A 17 0.200 5.537 5.583 1.00 23.15 C ATOM 248 OH TYR A 17 -0.516 6.346 6.436 1.00 61.41 O ATOM 0 H TYR A 17 3.366 0.764 4.900 1.00 71.43 H new ATOM 0 HA TYR A 17 4.493 2.391 2.877 1.00 14.45 H new ATOM 0 HB2 TYR A 17 2.761 3.600 2.067 1.00 12.04 H new ATOM 0 HB3 TYR A 17 1.781 2.228 2.544 1.00 12.04 H new ATOM 0 HD1 TYR A 17 2.538 5.720 3.173 1.00 33.01 H new ATOM 0 HD2 TYR A 17 0.573 2.294 4.776 1.00 43.15 H new ATOM 0 HE1 TYR A 17 1.261 7.164 4.694 1.00 41.21 H new ATOM 0 HE2 TYR A 17 -0.708 3.738 6.293 1.00 63.42 H new ATOM 0 HH TYR A 17 -1.114 5.796 6.984 1.00 61.41 H new ATOM 258 N GLY A 18 3.434 2.801 5.954 1.00 55.24 N ATOM 259 CA GLY A 18 3.733 3.477 7.202 1.00 13.34 C ATOM 260 C GLY A 18 2.838 4.678 7.440 1.00 23.25 C ATOM 261 O GLY A 18 3.323 5.778 7.704 1.00 14.24 O ATOM 0 H GLY A 18 2.730 2.066 6.023 1.00 55.24 H new ATOM 0 HA2 GLY A 18 3.621 2.775 8.028 1.00 13.34 H new ATOM 0 HA3 GLY A 18 4.774 3.799 7.197 1.00 13.34 H new