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+ -146:sc= -25.4! (180deg=-28.7!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -60:sc= 0.708 USER MOD Single : A 12 THR OG1 : rot -52:sc= 0.913 USER MOD Single : A 15 ASN : amide:sc= -0.367 X(o=-0.37,f=-0.37) 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 1.275 0.014 -0.022 1.00 5.31 N ATOM 2 CA GLY A 1 1.997 0.026 -1.281 1.00 72.11 C ATOM 3 C GLY A 1 3.396 0.591 -1.142 1.00 44.23 C ATOM 4 O GLY A 1 3.673 1.701 -1.596 1.00 61.31 O ATOM 0 H2 GLY A 1 0.650 -0.817 0.012 1.00 5.31 H new ATOM 0 H3 GLY A 1 1.952 -0.030 0.766 1.00 5.31 H new ATOM 0 HA2 GLY A 1 2.056 -0.990 -1.672 1.00 72.11 H new ATOM 0 HA3 GLY A 1 1.441 0.616 -2.009 1.00 72.11 H new ATOM 8 N GLY A 2 4.282 -0.174 -0.511 1.00 42.42 N ATOM 9 CA GLY A 2 5.649 0.275 -0.323 1.00 45.34 C ATOM 10 C GLY A 2 6.382 -0.524 0.736 1.00 71.32 C ATOM 11 O GLY A 2 6.778 -1.666 0.500 1.00 40.12 O ATOM 0 H GLY A 2 4.077 -1.096 -0.127 1.00 42.42 H new ATOM 0 HA2 GLY A 2 6.186 0.198 -1.268 1.00 45.34 H new ATOM 0 HA3 GLY A 2 5.647 1.328 -0.042 1.00 45.34 H new ATOM 15 N LYS A 3 6.565 0.076 1.907 1.00 54.00 N ATOM 16 CA LYS A 3 7.255 -0.586 3.007 1.00 31.33 C ATOM 17 C LYS A 3 7.185 0.254 4.278 1.00 2.41 C ATOM 18 O LYS A 3 7.560 1.426 4.280 1.00 14.30 O ATOM 19 CB LYS A 3 8.716 -0.848 2.636 1.00 63.21 C ATOM 20 CG LYS A 3 9.148 -2.290 2.844 1.00 11.50 C ATOM 21 CD LYS A 3 10.451 -2.591 2.124 1.00 45.22 C ATOM 22 CE LYS A 3 11.646 -2.018 2.871 1.00 22.40 C ATOM 23 NZ LYS A 3 12.357 -3.061 3.663 1.00 53.44 N ATOM 0 H LYS A 3 6.244 1.021 2.119 1.00 54.00 H new ATOM 0 HA LYS A 3 6.758 -1.538 3.194 1.00 31.33 H new ATOM 0 HB2 LYS A 3 8.871 -0.578 1.591 1.00 63.21 H new ATOM 0 HB3 LYS A 3 9.356 -0.196 3.231 1.00 63.21 H new ATOM 0 HG2 LYS A 3 9.267 -2.485 3.910 1.00 11.50 H new ATOM 0 HG3 LYS A 3 8.368 -2.960 2.482 1.00 11.50 H new ATOM 0 HD2 LYS A 3 10.569 -3.669 2.019 1.00 45.22 H new ATOM 0 HD3 LYS A 3 10.416 -2.175 1.117 1.00 45.22 H new ATOM 0 HE2 LYS A 3 12.338 -1.568 2.159 1.00 22.40 H new ATOM 0 HE3 LYS A 3 11.311 -1.222 3.536 1.00 22.40 H new ATOM 0 HZ1 LYS A 3 13.165 -2.631 4.157 1.00 53.44 H new ATOM 0 HZ2 LYS A 3 11.704 -3.473 4.360 1.00 53.44 H new ATOM 0 HZ3 LYS A 3 12.699 -3.808 3.025 1.00 53.44 H new ATOM 37 N GLY A 4 6.704 -0.353 5.359 1.00 64.12 N ATOM 38 CA GLY A 4 6.596 0.355 6.621 1.00 21.31 C ATOM 39 C GLY A 4 5.826 -0.432 7.663 1.00 74.23 C ATOM 40 O GLY A 4 5.533 -1.615 7.487 1.00 20.21 O ATOM 0 H GLY A 4 6.387 -1.322 5.383 1.00 64.12 H new ATOM 0 HA2 GLY A 4 7.595 0.572 6.999 1.00 21.31 H new ATOM 0 HA3 GLY A 4 6.103 1.313 6.456 1.00 21.31 H new ATOM 44 N PRO A 5 5.486 0.230 8.778 1.00 14.14 N ATOM 45 CA PRO A 5 4.741 -0.396 9.875 1.00 60.11 C ATOM 46 C PRO A 5 3.295 -0.698 9.496 1.00 41.51 C ATOM 47 O PRO A 5 2.772 -1.767 9.809 1.00 33.24 O ATOM 48 CB PRO A 5 4.794 0.656 10.986 1.00 65.50 C ATOM 49 CG PRO A 5 4.975 1.951 10.273 1.00 5.00 C ATOM 50 CD PRO A 5 5.801 1.642 9.055 1.00 24.41 C ATOM 0 HA PRO A 5 5.167 -1.358 10.160 1.00 60.11 H new ATOM 0 HB2 PRO A 5 3.878 0.654 11.577 1.00 65.50 H new ATOM 0 HB3 PRO A 5 5.618 0.464 11.674 1.00 65.50 H new ATOM 0 HG2 PRO A 5 4.013 2.380 9.993 1.00 5.00 H new ATOM 0 HG3 PRO A 5 5.476 2.680 10.910 1.00 5.00 H new ATOM 0 HD2 PRO A 5 5.536 2.285 8.216 1.00 24.41 H new ATOM 0 HD3 PRO A 5 6.865 1.787 9.244 1.00 24.41 H new ATOM 58 N ILE A 6 2.655 0.251 8.820 1.00 24.03 N ATOM 59 CA ILE A 6 1.270 0.085 8.398 1.00 43.14 C ATOM 60 C ILE A 6 1.183 -0.711 7.100 1.00 42.22 C ATOM 61 O ILE A 6 1.925 -0.455 6.151 1.00 11.00 O ATOM 62 CB ILE A 6 0.575 1.445 8.200 1.00 3.22 C ATOM 63 CG1 ILE A 6 0.895 2.380 9.368 1.00 11.34 C ATOM 64 CG2 ILE A 6 -0.928 1.257 8.062 1.00 60.34 C ATOM 65 CD1 ILE A 6 0.251 3.743 9.245 1.00 41.52 C ATOM 0 H ILE A 6 3.074 1.142 8.553 1.00 24.03 H new ATOM 0 HA ILE A 6 0.761 -0.462 9.192 1.00 43.14 H new ATOM 0 HB ILE A 6 0.950 1.898 7.282 1.00 3.22 H new ATOM 0 HG12 ILE A 6 0.566 1.914 10.297 1.00 11.34 H new ATOM 0 HG13 ILE A 6 1.976 2.503 9.439 1.00 11.34 H new ATOM 0 HG21 ILE A 6 -1.405 2.227 7.923 1.00 60.34 H new ATOM 0 HG22 ILE A 6 -1.138 0.623 7.201 1.00 60.34 H new ATOM 0 HG23 ILE A 6 -1.320 0.786 8.963 1.00 60.34 H new ATOM 0 HD11 ILE A 6 0.521 4.352 10.108 1.00 41.52 H new ATOM 0 HD12 ILE A 6 0.600 4.229 8.334 1.00 41.52 H new ATOM 0 HD13 ILE A 6 -0.833 3.631 9.205 1.00 41.52 H new ATOM 77 N PHE A 7 0.271 -1.676 7.064 1.00 33.24 N ATOM 78 CA PHE A 7 0.085 -2.510 5.882 1.00 1.24 C ATOM 79 C PHE A 7 -0.884 -1.855 4.902 1.00 63.31 C ATOM 80 O PHE A 7 -1.221 -2.432 3.869 1.00 70.42 O ATOM 81 CB PHE A 7 -0.434 -3.892 6.283 1.00 23.25 C ATOM 82 CG PHE A 7 -1.543 -4.395 5.404 1.00 43.32 C ATOM 83 CD1 PHE A 7 -2.862 -4.067 5.674 1.00 45.34 C ATOM 84 CD2 PHE A 7 -1.266 -5.196 4.307 1.00 12.45 C ATOM 85 CE1 PHE A 7 -3.884 -4.527 4.866 1.00 74.11 C ATOM 86 CE2 PHE A 7 -2.285 -5.659 3.496 1.00 2.41 C ATOM 87 CZ PHE A 7 -3.595 -5.325 3.776 1.00 15.03 C ATOM 0 H PHE A 7 -0.352 -1.900 7.840 1.00 33.24 H new ATOM 0 HA PHE A 7 1.052 -2.621 5.391 1.00 1.24 H new ATOM 0 HB2 PHE A 7 0.392 -4.603 6.255 1.00 23.25 H new ATOM 0 HB3 PHE A 7 -0.787 -3.854 7.313 1.00 23.25 H new ATOM 0 HD1 PHE A 7 -3.094 -3.445 6.526 1.00 45.34 H new ATOM 0 HD2 PHE A 7 -0.243 -5.461 4.084 1.00 12.45 H new ATOM 0 HE1 PHE A 7 -4.908 -4.263 5.086 1.00 74.11 H new ATOM 0 HE2 PHE A 7 -2.057 -6.282 2.644 1.00 2.41 H new ATOM 0 HZ PHE A 7 -4.392 -5.687 3.144 1.00 15.03 H new ATOM 97 N GLU A 8 -1.327 -0.647 5.235 1.00 74.20 N ATOM 98 CA GLU A 8 -2.259 0.085 4.385 1.00 44.13 C ATOM 99 C GLU A 8 -3.651 -0.538 4.440 1.00 44.42 C ATOM 100 O GLU A 8 -3.813 -1.743 4.248 1.00 63.31 O ATOM 101 CB GLU A 8 -1.755 0.108 2.940 1.00 22.20 C ATOM 102 CG GLU A 8 -0.280 0.450 2.815 1.00 24.41 C ATOM 103 CD GLU A 8 0.219 0.368 1.385 1.00 10.34 C ATOM 104 OE1 GLU A 8 0.160 -0.733 0.799 1.00 55.33 O ATOM 105 OE2 GLU A 8 0.669 1.405 0.853 1.00 34.44 O ATOM 0 H GLU A 8 -1.056 -0.155 6.086 1.00 74.20 H new ATOM 0 HA GLU A 8 -2.323 1.108 4.757 1.00 44.13 H new ATOM 0 HB2 GLU A 8 -1.933 -0.867 2.487 1.00 22.20 H new ATOM 0 HB3 GLU A 8 -2.337 0.834 2.373 1.00 22.20 H new ATOM 0 HG2 GLU A 8 -0.111 1.456 3.198 1.00 24.41 H new ATOM 0 HG3 GLU A 8 0.301 -0.230 3.438 1.00 24.41 H new ATOM 112 N THR A 9 -4.654 0.293 4.704 1.00 13.31 N ATOM 113 CA THR A 9 -6.032 -0.174 4.787 1.00 71.34 C ATOM 114 C THR A 9 -6.854 0.324 3.603 1.00 24.11 C ATOM 115 O THR A 9 -7.754 1.148 3.764 1.00 42.13 O ATOM 116 CB THR A 9 -6.704 0.286 6.094 1.00 54.22 C ATOM 117 OG1 THR A 9 -8.103 -0.019 6.059 1.00 11.51 O ATOM 118 CG2 THR A 9 -6.511 1.780 6.305 1.00 43.23 C ATOM 0 H THR A 9 -4.538 1.294 4.864 1.00 13.31 H new ATOM 0 HA THR A 9 -5.998 -1.263 4.769 1.00 71.34 H new ATOM 0 HB THR A 9 -6.237 -0.245 6.923 1.00 54.22 H new ATOM 0 HG1 THR A 9 -8.520 0.444 5.303 1.00 11.51 H new ATOM 0 HG21 THR A 9 -6.994 2.082 7.234 1.00 43.23 H new ATOM 0 HG22 THR A 9 -5.446 2.005 6.360 1.00 43.23 H new ATOM 0 HG23 THR A 9 -6.954 2.325 5.472 1.00 43.23 H new ATOM 126 N TRP A 10 -6.539 -0.181 2.416 1.00 23.41 N ATOM 127 CA TRP A 10 -7.249 0.213 1.205 1.00 73.31 C ATOM 128 C TRP A 10 -6.785 -0.611 0.009 1.00 34.40 C ATOM 129 O TRP A 10 -7.573 -0.926 -0.884 1.00 2.33 O ATOM 130 CB TRP A 10 -7.038 1.702 0.927 1.00 61.24 C ATOM 131 CG TRP A 10 -5.624 2.044 0.567 1.00 4.04 C ATOM 132 CD1 TRP A 10 -5.052 1.972 -0.671 1.00 32.11 C ATOM 133 CD2 TRP A 10 -4.602 2.510 1.456 1.00 34.12 C ATOM 134 NE1 TRP A 10 -3.737 2.365 -0.605 1.00 71.04 N ATOM 135 CE2 TRP A 10 -3.437 2.701 0.688 1.00 31.23 C ATOM 136 CE3 TRP A 10 -4.560 2.786 2.825 1.00 5.43 C ATOM 137 CZ2 TRP A 10 -2.244 3.154 1.246 1.00 74.21 C ATOM 138 CZ3 TRP A 10 -3.375 3.236 3.377 1.00 30.33 C ATOM 139 CH2 TRP A 10 -2.231 3.417 2.589 1.00 61.42 C ATOM 0 H TRP A 10 -5.797 -0.864 2.266 1.00 23.41 H new ATOM 0 HA TRP A 10 -8.312 0.027 1.360 1.00 73.31 H new ATOM 0 HB2 TRP A 10 -7.697 2.010 0.115 1.00 61.24 H new ATOM 0 HB3 TRP A 10 -7.330 2.274 1.808 1.00 61.24 H new ATOM 0 HD1 TRP A 10 -5.559 1.653 -1.570 1.00 32.11 H new ATOM 0 HE1 TRP A 10 -3.089 2.401 -1.392 1.00 71.04 H new ATOM 0 HE3 TRP A 10 -5.437 2.650 3.441 1.00 5.43 H new ATOM 0 HZ2 TRP A 10 -1.361 3.293 0.640 1.00 74.21 H new ATOM 0 HZ3 TRP A 10 -3.330 3.452 4.434 1.00 30.33 H new ATOM 0 HH2 TRP A 10 -1.321 3.771 3.050 1.00 61.42 H new ATOM 150 N VAL A 11 -5.503 -0.959 -0.003 1.00 25.32 N ATOM 151 CA VAL A 11 -4.934 -1.749 -1.089 1.00 54.41 C ATOM 152 C VAL A 11 -5.352 -3.211 -0.983 1.00 12.13 C ATOM 153 O VAL A 11 -5.529 -3.893 -1.993 1.00 33.35 O ATOM 154 CB VAL A 11 -3.396 -1.665 -1.099 1.00 14.11 C ATOM 155 CG1 VAL A 11 -2.938 -0.324 -1.651 1.00 50.22 C ATOM 156 CG2 VAL A 11 -2.842 -1.893 0.299 1.00 0.42 C ATOM 0 H VAL A 11 -4.838 -0.706 0.728 1.00 25.32 H new ATOM 0 HA VAL A 11 -5.319 -1.331 -2.019 1.00 54.41 H new ATOM 0 HB VAL A 11 -3.010 -2.449 -1.750 1.00 14.11 H new ATOM 0 HG11 VAL A 11 -1.849 -0.283 -1.650 1.00 50.22 H new ATOM 0 HG12 VAL A 11 -3.305 -0.206 -2.671 1.00 50.22 H new ATOM 0 HG13 VAL A 11 -3.332 0.479 -1.028 1.00 50.22 H new ATOM 0 HG21 VAL A 11 -1.754 -1.830 0.274 1.00 0.42 H new ATOM 0 HG22 VAL A 11 -3.234 -1.132 0.974 1.00 0.42 H new ATOM 0 HG23 VAL A 11 -3.140 -2.880 0.652 1.00 0.42 H new ATOM 166 N THR A 12 -5.509 -3.688 0.248 1.00 11.13 N ATOM 167 CA THR A 12 -5.906 -5.070 0.488 1.00 44.32 C ATOM 168 C THR A 12 -5.243 -6.013 -0.510 1.00 5.35 C ATOM 169 O THR A 12 -5.875 -6.939 -1.016 1.00 40.42 O ATOM 170 CB THR A 12 -7.434 -5.239 0.399 1.00 11.00 C ATOM 171 OG1 THR A 12 -7.795 -6.592 0.698 1.00 13.00 O ATOM 172 CG2 THR A 12 -7.940 -4.868 -0.987 1.00 20.11 C ATOM 0 H THR A 12 -5.367 -3.137 1.095 1.00 11.13 H new ATOM 0 HA THR A 12 -5.578 -5.323 1.496 1.00 44.32 H new ATOM 0 HB THR A 12 -7.894 -4.571 1.127 1.00 11.00 H new ATOM 0 HG1 THR A 12 -7.273 -7.202 0.136 1.00 13.00 H new ATOM 0 HG21 THR A 12 -9.022 -4.995 -1.026 1.00 20.11 H new ATOM 0 HG22 THR A 12 -7.689 -3.829 -1.200 1.00 20.11 H new ATOM 0 HG23 THR A 12 -7.472 -5.514 -1.730 1.00 20.11 H new ATOM 180 N GLU A 13 -3.965 -5.771 -0.786 1.00 61.11 N ATOM 181 CA GLU A 13 -3.217 -6.600 -1.724 1.00 20.31 C ATOM 182 C GLU A 13 -2.016 -7.248 -1.040 1.00 12.42 C ATOM 183 O GLU A 13 -1.662 -8.389 -1.332 1.00 52.02 O ATOM 184 CB GLU A 13 -2.749 -5.765 -2.917 1.00 3.50 C ATOM 185 CG GLU A 13 -2.414 -6.593 -4.146 1.00 42.51 C ATOM 186 CD GLU A 13 -3.501 -6.535 -5.202 1.00 24.30 C ATOM 187 OE1 GLU A 13 -3.162 -6.577 -6.404 1.00 34.35 O ATOM 188 OE2 GLU A 13 -4.689 -6.448 -4.827 1.00 64.44 O ATOM 0 H GLU A 13 -3.427 -5.009 -0.374 1.00 61.11 H new ATOM 0 HA GLU A 13 -3.880 -7.389 -2.080 1.00 20.31 H new ATOM 0 HB2 GLU A 13 -3.527 -5.047 -3.174 1.00 3.50 H new ATOM 0 HB3 GLU A 13 -1.869 -5.191 -2.625 1.00 3.50 H new ATOM 0 HG2 GLU A 13 -1.477 -6.238 -4.575 1.00 42.51 H new ATOM 0 HG3 GLU A 13 -2.256 -7.630 -3.849 1.00 42.51 H new ATOM 195 N GLY A 14 -1.393 -6.509 -0.127 1.00 10.42 N ATOM 196 CA GLY A 14 -0.239 -7.026 0.584 1.00 4.13 C ATOM 197 C GLY A 14 0.963 -6.107 0.485 1.00 60.20 C ATOM 198 O GLY A 14 1.963 -6.449 -0.144 1.00 43.24 O ATOM 0 H GLY A 14 -1.667 -5.561 0.133 1.00 10.42 H new ATOM 0 HA2 GLY A 14 -0.497 -7.170 1.633 1.00 4.13 H new ATOM 0 HA3 GLY A 14 0.022 -8.005 0.183 1.00 4.13 H new ATOM 202 N ASN A 15 0.864 -4.937 1.107 1.00 41.21 N ATOM 203 CA ASN A 15 1.951 -3.965 1.084 1.00 41.32 C ATOM 204 C ASN A 15 1.922 -3.086 2.331 1.00 70.32 C ATOM 205 O ASN A 15 1.109 -3.296 3.232 1.00 42.13 O ATOM 206 CB ASN A 15 1.857 -3.093 -0.170 1.00 51.01 C ATOM 207 CG ASN A 15 2.348 -3.811 -1.412 1.00 72.51 C ATOM 208 OD1 ASN A 15 3.551 -3.893 -1.661 1.00 53.41 O ATOM 209 ND2 ASN A 15 1.416 -4.337 -2.199 1.00 32.04 N ATOM 0 H ASN A 15 0.043 -4.639 1.633 1.00 41.21 H new ATOM 0 HA ASN A 15 2.894 -4.512 1.069 1.00 41.32 H new ATOM 0 HB2 ASN A 15 0.822 -2.784 -0.318 1.00 51.01 H new ATOM 0 HB3 ASN A 15 2.443 -2.186 -0.023 1.00 51.01 H new ATOM 0 HD21 ASN A 15 1.686 -4.833 -3.048 1.00 32.04 H new ATOM 0 HD22 ASN A 15 0.430 -4.245 -1.954 1.00 32.04 H new ATOM 216 N TYR A 16 2.813 -2.102 2.376 1.00 63.55 N ATOM 217 CA TYR A 16 2.891 -1.193 3.512 1.00 4.04 C ATOM 218 C TYR A 16 3.137 0.239 3.048 1.00 11.53 C ATOM 219 O TYR A 16 3.171 0.519 1.850 1.00 63.54 O ATOM 220 CB TYR A 16 4.005 -1.630 4.466 1.00 14.32 C ATOM 221 CG TYR A 16 3.746 -2.965 5.128 1.00 43.34 C ATOM 222 CD1 TYR A 16 3.339 -3.037 6.454 1.00 75.51 C ATOM 223 CD2 TYR A 16 3.911 -4.153 4.427 1.00 53.02 C ATOM 224 CE1 TYR A 16 3.102 -4.255 7.063 1.00 51.23 C ATOM 225 CE2 TYR A 16 3.675 -5.375 5.027 1.00 50.41 C ATOM 226 CZ TYR A 16 3.271 -5.420 6.345 1.00 60.41 C ATOM 227 OH TYR A 16 3.037 -6.636 6.947 1.00 54.52 O ATOM 0 H TYR A 16 3.492 -1.914 1.638 1.00 63.55 H new ATOM 0 HA TYR A 16 1.937 -1.227 4.038 1.00 4.04 H new ATOM 0 HB2 TYR A 16 4.944 -1.683 3.915 1.00 14.32 H new ATOM 0 HB3 TYR A 16 4.131 -0.870 5.237 1.00 14.32 H new ATOM 0 HD1 TYR A 16 3.205 -2.126 7.019 1.00 75.51 H new ATOM 0 HD2 TYR A 16 4.229 -4.121 3.395 1.00 53.02 H new ATOM 0 HE1 TYR A 16 2.786 -4.294 8.095 1.00 51.23 H new ATOM 0 HE2 TYR A 16 3.806 -6.289 4.467 1.00 50.41 H new ATOM 0 HH TYR A 16 3.201 -7.357 6.303 1.00 54.52 H new ATOM 237 N TYR A 17 3.308 1.144 4.006 1.00 32.54 N ATOM 238 CA TYR A 17 3.549 2.548 3.698 1.00 54.12 C ATOM 239 C TYR A 17 3.903 3.330 4.959 1.00 33.01 C ATOM 240 O TYR A 17 4.722 4.247 4.925 1.00 21.02 O ATOM 241 CB TYR A 17 2.317 3.164 3.031 1.00 21.15 C ATOM 242 CG TYR A 17 1.492 4.024 3.962 1.00 52.04 C ATOM 243 CD1 TYR A 17 0.575 3.454 4.836 1.00 73.20 C ATOM 244 CD2 TYR A 17 1.628 5.407 3.966 1.00 62.44 C ATOM 245 CE1 TYR A 17 -0.182 4.236 5.687 1.00 32.42 C ATOM 246 CE2 TYR A 17 0.877 6.196 4.814 1.00 12.14 C ATOM 247 CZ TYR A 17 -0.027 5.606 5.673 1.00 11.00 C ATOM 248 OH TYR A 17 -0.779 6.389 6.519 1.00 44.10 O ATOM 0 H TYR A 17 3.284 0.929 5.003 1.00 32.54 H new ATOM 0 HA TYR A 17 4.393 2.603 3.010 1.00 54.12 H new ATOM 0 HB2 TYR A 17 2.637 3.767 2.181 1.00 21.15 H new ATOM 0 HB3 TYR A 17 1.690 2.365 2.637 1.00 21.15 H new ATOM 0 HD1 TYR A 17 0.452 2.381 4.851 1.00 73.20 H new ATOM 0 HD2 TYR A 17 2.334 5.873 3.294 1.00 62.44 H new ATOM 0 HE1 TYR A 17 -0.891 3.777 6.360 1.00 32.42 H new ATOM 0 HE2 TYR A 17 0.997 7.269 4.805 1.00 12.14 H new ATOM 0 HH TYR A 17 -0.548 7.332 6.384 1.00 44.10 H new ATOM 258 N GLY A 18 3.278 2.959 6.073 1.00 61.23 N ATOM 259 CA GLY A 18 3.540 3.634 7.330 1.00 12.23 C ATOM 260 C GLY A 18 2.614 4.812 7.559 1.00 1.43 C ATOM 261 O GLY A 18 2.867 5.650 8.425 1.00 45.33 O ATOM 0 H GLY A 18 2.595 2.203 6.127 1.00 61.23 H new ATOM 0 HA2 GLY A 18 3.430 2.924 8.150 1.00 12.23 H new ATOM 0 HA3 GLY A 18 4.574 3.980 7.345 1.00 12.23 H new TER 265 GLY A 18