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= -25.2! (180deg=-28.6!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -60:sc= 0.705 USER MOD Single : A 12 THR OG1 : rot -52:sc= 0.91 USER MOD Single : A 15 ASN : amide:sc= -0.39 X(o=-0.39,f=-0.39) 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 1.290 0.023 -0.001 1.00 33.34 N ATOM 2 CA GLY A 1 2.017 0.031 -1.257 1.00 13.45 C ATOM 3 C GLY A 1 3.417 0.594 -1.112 1.00 53.31 C ATOM 4 O GLY A 1 3.696 1.705 -1.562 1.00 64.43 O ATOM 0 H2 GLY A 1 0.663 -0.806 0.032 1.00 33.34 H new ATOM 0 H3 GLY A 1 1.964 -0.021 0.790 1.00 33.34 H new ATOM 0 HA2 GLY A 1 2.076 -0.986 -1.646 1.00 13.45 H new ATOM 0 HA3 GLY A 1 1.465 0.621 -1.989 1.00 13.45 H new ATOM 8 N GLY A 2 4.299 -0.173 -0.480 1.00 65.31 N ATOM 9 CA GLY A 2 5.667 0.273 -0.287 1.00 52.01 C ATOM 10 C GLY A 2 6.395 -0.530 0.772 1.00 32.24 C ATOM 11 O GLY A 2 6.790 -1.672 0.535 1.00 52.11 O ATOM 0 H GLY A 2 4.091 -1.096 -0.098 1.00 65.31 H new ATOM 0 HA2 GLY A 2 6.207 0.197 -1.231 1.00 52.01 H new ATOM 0 HA3 GLY A 2 5.666 1.326 -0.004 1.00 52.01 H new ATOM 15 N LYS A 3 6.575 0.067 1.946 1.00 40.15 N ATOM 16 CA LYS A 3 7.261 -0.599 3.046 1.00 10.13 C ATOM 17 C LYS A 3 7.190 0.240 4.319 1.00 61.45 C ATOM 18 O LYS A 3 7.569 1.410 4.324 1.00 55.21 O ATOM 19 CB LYS A 3 8.723 -0.864 2.678 1.00 14.41 C ATOM 20 CG LYS A 3 9.249 -2.191 3.194 1.00 21.45 C ATOM 21 CD LYS A 3 10.301 -2.773 2.265 1.00 24.35 C ATOM 22 CE LYS A 3 11.611 -2.005 2.357 1.00 62.54 C ATOM 23 NZ LYS A 3 12.669 -2.793 3.048 1.00 62.54 N ATOM 0 H LYS A 3 6.255 1.012 2.159 1.00 40.15 H new ATOM 0 HA LYS A 3 6.761 -1.550 3.230 1.00 10.13 H new ATOM 0 HB2 LYS A 3 8.826 -0.839 1.593 1.00 14.41 H new ATOM 0 HB3 LYS A 3 9.341 -0.059 3.075 1.00 14.41 H new ATOM 0 HG2 LYS A 3 9.676 -2.053 4.187 1.00 21.45 H new ATOM 0 HG3 LYS A 3 8.424 -2.895 3.297 1.00 21.45 H new ATOM 0 HD2 LYS A 3 10.473 -3.819 2.518 1.00 24.35 H new ATOM 0 HD3 LYS A 3 9.935 -2.749 1.239 1.00 24.35 H new ATOM 0 HE2 LYS A 3 11.950 -1.743 1.355 1.00 62.54 H new ATOM 0 HE3 LYS A 3 11.447 -1.070 2.892 1.00 62.54 H new ATOM 0 HZ1 LYS A 3 13.546 -2.235 3.090 1.00 62.54 H new ATOM 0 HZ2 LYS A 3 12.357 -3.021 4.013 1.00 62.54 H new ATOM 0 HZ3 LYS A 3 12.844 -3.674 2.523 1.00 62.54 H new ATOM 37 N GLY A 4 6.704 -0.368 5.396 1.00 34.25 N ATOM 38 CA GLY A 4 6.594 0.338 6.660 1.00 74.52 C ATOM 39 C GLY A 4 5.819 -0.449 7.698 1.00 74.41 C ATOM 40 O GLY A 4 5.525 -1.632 7.520 1.00 52.31 O ATOM 0 H GLY A 4 6.384 -1.336 5.417 1.00 34.25 H new ATOM 0 HA2 GLY A 4 7.592 0.552 7.041 1.00 74.52 H new ATOM 0 HA3 GLY A 4 6.104 1.297 6.495 1.00 74.52 H new ATOM 44 N PRO A 5 5.476 0.212 8.813 1.00 10.13 N ATOM 45 CA PRO A 5 4.727 -0.414 9.907 1.00 71.33 C ATOM 46 C PRO A 5 3.282 -0.713 9.523 1.00 72.14 C ATOM 47 O PRO A 5 2.756 -1.783 9.832 1.00 0.33 O ATOM 48 CB PRO A 5 4.778 0.636 11.019 1.00 24.11 C ATOM 49 CG PRO A 5 4.964 1.932 10.308 1.00 34.13 C ATOM 50 CD PRO A 5 5.793 1.623 9.093 1.00 70.33 C ATOM 0 HA PRO A 5 5.151 -1.377 10.192 1.00 71.33 H new ATOM 0 HB2 PRO A 5 3.860 0.635 11.607 1.00 24.11 H new ATOM 0 HB3 PRO A 5 5.599 0.442 11.709 1.00 24.11 H new ATOM 0 HG2 PRO A 5 4.004 2.363 10.026 1.00 34.13 H new ATOM 0 HG3 PRO A 5 5.465 2.659 10.947 1.00 34.13 H new ATOM 0 HD2 PRO A 5 5.532 2.268 8.254 1.00 70.33 H new ATOM 0 HD3 PRO A 5 6.856 1.765 9.285 1.00 70.33 H new ATOM 58 N ILE A 6 2.645 0.238 8.847 1.00 64.42 N ATOM 59 CA ILE A 6 1.261 0.074 8.420 1.00 44.45 C ATOM 60 C ILE A 6 1.177 -0.719 7.120 1.00 42.42 C ATOM 61 O ILE A 6 1.922 -0.462 6.174 1.00 45.11 O ATOM 62 CB ILE A 6 0.569 1.436 8.223 1.00 73.20 C ATOM 63 CG1 ILE A 6 0.886 2.368 9.394 1.00 21.10 C ATOM 64 CG2 ILE A 6 -0.934 1.249 8.080 1.00 54.44 C ATOM 65 CD1 ILE A 6 0.245 3.732 9.271 1.00 14.33 C ATOM 0 H ILE A 6 3.065 1.129 8.584 1.00 64.42 H new ATOM 0 HA ILE A 6 0.749 -0.474 9.211 1.00 44.45 H new ATOM 0 HB ILE A 6 0.948 1.891 7.308 1.00 73.20 H new ATOM 0 HG12 ILE A 6 0.552 1.901 10.320 1.00 21.10 H new ATOM 0 HG13 ILE A 6 1.967 2.489 9.469 1.00 21.10 H new ATOM 0 HG21 ILE A 6 -1.410 2.220 7.941 1.00 54.44 H new ATOM 0 HG22 ILE A 6 -1.141 0.617 7.217 1.00 54.44 H new ATOM 0 HG23 ILE A 6 -1.329 0.776 8.979 1.00 54.44 H new ATOM 0 HD11 ILE A 6 0.513 4.339 10.136 1.00 14.33 H new ATOM 0 HD12 ILE A 6 0.598 4.219 8.362 1.00 14.33 H new ATOM 0 HD13 ILE A 6 -0.839 3.622 9.226 1.00 14.33 H new ATOM 77 N PHE A 7 0.263 -1.683 7.079 1.00 4.44 N ATOM 78 CA PHE A 7 0.080 -2.513 5.895 1.00 64.41 C ATOM 79 C PHE A 7 -0.885 -1.856 4.913 1.00 10.32 C ATOM 80 O PHE A 7 -1.220 -2.430 3.878 1.00 32.30 O ATOM 81 CB PHE A 7 -0.441 -3.896 6.291 1.00 21.25 C ATOM 82 CG PHE A 7 -1.548 -4.395 5.408 1.00 33.30 C ATOM 83 CD1 PHE A 7 -2.867 -4.066 5.675 1.00 34.22 C ATOM 84 CD2 PHE A 7 -1.270 -5.194 4.311 1.00 72.24 C ATOM 85 CE1 PHE A 7 -3.889 -4.524 4.864 1.00 1.50 C ATOM 86 CE2 PHE A 7 -2.287 -5.654 3.496 1.00 73.13 C ATOM 87 CZ PHE A 7 -3.598 -5.319 3.773 1.00 33.44 C ATOM 0 H PHE A 7 -0.362 -1.908 7.853 1.00 4.44 H new ATOM 0 HA PHE A 7 1.048 -2.623 5.407 1.00 64.41 H new ATOM 0 HB2 PHE A 7 0.384 -4.608 6.263 1.00 21.25 H new ATOM 0 HB3 PHE A 7 -0.797 -3.860 7.321 1.00 21.25 H new ATOM 0 HD1 PHE A 7 -3.100 -3.444 6.527 1.00 34.22 H new ATOM 0 HD2 PHE A 7 -0.247 -5.460 4.090 1.00 72.24 H new ATOM 0 HE1 PHE A 7 -4.913 -4.260 5.083 1.00 1.50 H new ATOM 0 HE2 PHE A 7 -2.057 -6.275 2.643 1.00 73.13 H new ATOM 0 HZ PHE A 7 -4.394 -5.678 3.138 1.00 33.44 H new ATOM 97 N GLU A 8 -1.328 -0.648 5.248 1.00 52.25 N ATOM 98 CA GLU A 8 -2.256 0.087 4.396 1.00 12.32 C ATOM 99 C GLU A 8 -3.649 -0.534 4.447 1.00 52.43 C ATOM 100 O GLU A 8 -3.812 -1.739 4.252 1.00 14.34 O ATOM 101 CB GLU A 8 -1.749 0.112 2.953 1.00 62.01 C ATOM 102 CG GLU A 8 -0.273 0.452 2.832 1.00 1.53 C ATOM 103 CD GLU A 8 0.229 0.374 1.404 1.00 61.24 C ATOM 104 OE1 GLU A 8 0.167 -0.725 0.814 1.00 64.35 O ATOM 105 OE2 GLU A 8 0.684 1.410 0.876 1.00 53.10 O ATOM 0 H GLU A 8 -1.060 -0.158 6.102 1.00 52.25 H new ATOM 0 HA GLU A 8 -2.319 1.110 4.768 1.00 12.32 H new ATOM 0 HB2 GLU A 8 -1.927 -0.862 2.497 1.00 62.01 H new ATOM 0 HB3 GLU A 8 -2.329 0.840 2.386 1.00 62.01 H new ATOM 0 HG2 GLU A 8 -0.103 1.457 3.218 1.00 1.53 H new ATOM 0 HG3 GLU A 8 0.305 -0.231 3.454 1.00 1.53 H new ATOM 112 N THR A 9 -4.652 0.298 4.710 1.00 55.22 N ATOM 113 CA THR A 9 -6.031 -0.168 4.788 1.00 52.31 C ATOM 114 C THR A 9 -6.849 0.334 3.603 1.00 21.51 C ATOM 115 O THR A 9 -7.748 1.159 3.762 1.00 0.15 O ATOM 116 CB THR A 9 -6.706 0.292 6.094 1.00 32.40 C ATOM 117 OG1 THR A 9 -8.105 -0.011 6.055 1.00 32.12 O ATOM 118 CG2 THR A 9 -6.511 1.785 6.308 1.00 51.12 C ATOM 0 H THR A 9 -4.535 1.298 4.873 1.00 55.22 H new ATOM 0 HA THR A 9 -5.998 -1.257 4.768 1.00 52.31 H new ATOM 0 HB THR A 9 -6.242 -0.241 6.924 1.00 32.40 H new ATOM 0 HG1 THR A 9 -8.519 0.454 5.298 1.00 32.12 H new ATOM 0 HG21 THR A 9 -6.996 2.086 7.236 1.00 51.12 H new ATOM 0 HG22 THR A 9 -5.446 2.008 6.367 1.00 51.12 H new ATOM 0 HG23 THR A 9 -6.951 2.333 5.474 1.00 51.12 H new ATOM 126 N TRP A 10 -6.532 -0.171 2.416 1.00 1.21 N ATOM 127 CA TRP A 10 -7.239 0.226 1.204 1.00 41.23 C ATOM 128 C TRP A 10 -6.773 -0.597 0.008 1.00 41.43 C ATOM 129 O TRP A 10 -7.558 -0.909 -0.888 1.00 13.55 O ATOM 130 CB TRP A 10 -7.025 1.715 0.928 1.00 2.54 C ATOM 131 CG TRP A 10 -5.609 2.056 0.573 1.00 11.44 C ATOM 132 CD1 TRP A 10 -5.035 1.986 -0.664 1.00 25.54 C ATOM 133 CD2 TRP A 10 -4.590 2.520 1.466 1.00 63.44 C ATOM 134 NE1 TRP A 10 -3.719 2.377 -0.594 1.00 32.20 N ATOM 135 CE2 TRP A 10 -3.422 2.710 0.701 1.00 50.21 C ATOM 136 CE3 TRP A 10 -4.550 2.794 2.835 1.00 20.02 C ATOM 137 CZ2 TRP A 10 -2.230 3.161 1.262 1.00 33.24 C ATOM 138 CZ3 TRP A 10 -3.366 3.241 3.391 1.00 73.21 C ATOM 139 CH2 TRP A 10 -2.220 3.422 2.606 1.00 61.53 C ATOM 0 H TRP A 10 -5.791 -0.856 2.267 1.00 1.21 H new ATOM 0 HA TRP A 10 -8.302 0.041 1.357 1.00 41.23 H new ATOM 0 HB2 TRP A 10 -7.681 2.024 0.114 1.00 2.54 H new ATOM 0 HB3 TRP A 10 -7.319 2.286 1.809 1.00 2.54 H new ATOM 0 HD1 TRP A 10 -5.540 1.670 -1.565 1.00 25.54 H new ATOM 0 HE1 TRP A 10 -3.069 2.413 -1.379 1.00 32.20 H new ATOM 0 HE3 TRP A 10 -5.429 2.659 3.448 1.00 20.02 H new ATOM 0 HZ2 TRP A 10 -1.345 3.300 0.659 1.00 33.24 H new ATOM 0 HZ3 TRP A 10 -3.324 3.454 4.449 1.00 73.21 H new ATOM 0 HH2 TRP A 10 -1.311 3.774 3.070 1.00 61.53 H new ATOM 150 N VAL A 11 -5.490 -0.946 -0.001 1.00 54.04 N ATOM 151 CA VAL A 11 -4.920 -1.734 -1.087 1.00 74.35 C ATOM 152 C VAL A 11 -5.340 -3.196 -0.984 1.00 63.40 C ATOM 153 O VAL A 11 -5.517 -3.877 -1.995 1.00 44.22 O ATOM 154 CB VAL A 11 -3.382 -1.652 -1.094 1.00 14.14 C ATOM 155 CG1 VAL A 11 -2.922 -0.311 -1.644 1.00 44.21 C ATOM 156 CG2 VAL A 11 -2.831 -1.881 0.306 1.00 54.14 C ATOM 0 H VAL A 11 -4.826 -0.695 0.732 1.00 54.04 H new ATOM 0 HA VAL A 11 -5.302 -1.314 -2.017 1.00 74.35 H new ATOM 0 HB VAL A 11 -2.996 -2.436 -1.745 1.00 14.14 H new ATOM 0 HG11 VAL A 11 -1.833 -0.271 -1.641 1.00 44.21 H new ATOM 0 HG12 VAL A 11 -3.287 -0.192 -2.664 1.00 44.21 H new ATOM 0 HG13 VAL A 11 -3.316 0.492 -1.021 1.00 44.21 H new ATOM 0 HG21 VAL A 11 -1.743 -1.820 0.283 1.00 54.14 H new ATOM 0 HG22 VAL A 11 -3.223 -1.120 0.980 1.00 54.14 H new ATOM 0 HG23 VAL A 11 -3.132 -2.868 0.658 1.00 54.14 H new ATOM 166 N THR A 12 -5.498 -3.675 0.246 1.00 32.40 N ATOM 167 CA THR A 12 -5.896 -5.057 0.483 1.00 73.23 C ATOM 168 C THR A 12 -5.233 -5.999 -0.516 1.00 21.25 C ATOM 169 O THR A 12 -5.865 -6.924 -1.024 1.00 54.12 O ATOM 170 CB THR A 12 -7.425 -5.225 0.392 1.00 42.02 C ATOM 171 OG1 THR A 12 -7.788 -6.578 0.688 1.00 24.15 O ATOM 172 CG2 THR A 12 -7.929 -4.852 -0.994 1.00 43.31 C ATOM 0 H THR A 12 -5.356 -3.126 1.094 1.00 32.40 H new ATOM 0 HA THR A 12 -5.569 -5.311 1.491 1.00 73.23 H new ATOM 0 HB THR A 12 -7.885 -4.558 1.121 1.00 42.02 H new ATOM 0 HG1 THR A 12 -7.266 -7.187 0.125 1.00 24.15 H new ATOM 0 HG21 THR A 12 -9.011 -4.979 -1.034 1.00 43.31 H new ATOM 0 HG22 THR A 12 -7.677 -3.813 -1.205 1.00 43.31 H new ATOM 0 HG23 THR A 12 -7.461 -5.497 -1.737 1.00 43.31 H new ATOM 180 N GLU A 13 -3.955 -5.758 -0.791 1.00 2.05 N ATOM 181 CA GLU A 13 -3.207 -6.586 -1.729 1.00 25.22 C ATOM 182 C GLU A 13 -2.008 -7.237 -1.044 1.00 41.22 C ATOM 183 O GLU A 13 -1.656 -8.378 -1.338 1.00 24.31 O ATOM 184 CB GLU A 13 -2.735 -5.749 -2.919 1.00 51.43 C ATOM 185 CG GLU A 13 -2.272 -6.580 -4.104 1.00 32.44 C ATOM 186 CD GLU A 13 -3.420 -7.267 -4.818 1.00 63.14 C ATOM 187 OE1 GLU A 13 -3.336 -8.495 -5.031 1.00 4.11 O ATOM 188 OE2 GLU A 13 -4.401 -6.577 -5.165 1.00 71.43 O ATOM 0 H GLU A 13 -3.417 -4.997 -0.378 1.00 2.05 H new ATOM 0 HA GLU A 13 -3.870 -7.373 -2.088 1.00 25.22 H new ATOM 0 HB2 GLU A 13 -3.548 -5.097 -3.239 1.00 51.43 H new ATOM 0 HB3 GLU A 13 -1.917 -5.104 -2.597 1.00 51.43 H new ATOM 0 HG2 GLU A 13 -1.743 -5.938 -4.808 1.00 32.44 H new ATOM 0 HG3 GLU A 13 -1.561 -7.331 -3.761 1.00 32.44 H new ATOM 195 N GLY A 14 -1.384 -6.500 -0.129 1.00 75.34 N ATOM 196 CA GLY A 14 -0.232 -7.021 0.582 1.00 1.34 C ATOM 197 C GLY A 14 0.971 -6.103 0.488 1.00 13.35 C ATOM 198 O GLY A 14 1.970 -6.441 -0.144 1.00 50.12 O ATOM 0 H GLY A 14 -1.656 -5.552 0.132 1.00 75.34 H new ATOM 0 HA2 GLY A 14 -0.492 -7.168 1.630 1.00 1.34 H new ATOM 0 HA3 GLY A 14 0.029 -7.999 0.178 1.00 1.34 H new ATOM 202 N ASN A 15 0.874 -4.937 1.119 1.00 54.43 N ATOM 203 CA ASN A 15 1.962 -3.966 1.101 1.00 13.44 C ATOM 204 C ASN A 15 1.928 -3.089 2.349 1.00 2.35 C ATOM 205 O ASN A 15 1.111 -3.298 3.246 1.00 13.01 O ATOM 206 CB ASN A 15 1.874 -3.092 -0.152 1.00 34.13 C ATOM 207 CG ASN A 15 2.381 -3.805 -1.390 1.00 62.02 C ATOM 208 OD1 ASN A 15 3.588 -3.894 -1.618 1.00 53.54 O ATOM 209 ND2 ASN A 15 1.459 -4.317 -2.197 1.00 64.52 N ATOM 0 H ASN A 15 0.054 -4.642 1.649 1.00 54.43 H new ATOM 0 HA ASN A 15 2.904 -4.514 1.088 1.00 13.44 H new ATOM 0 HB2 ASN A 15 0.839 -2.789 -0.309 1.00 34.13 H new ATOM 0 HB3 ASN A 15 2.453 -2.181 0.002 1.00 34.13 H new ATOM 0 HD21 ASN A 15 1.740 -4.808 -3.046 1.00 64.52 H new ATOM 0 HD22 ASN A 15 0.470 -4.219 -1.968 1.00 64.52 H new ATOM 216 N TYR A 16 2.821 -2.107 2.400 1.00 41.43 N ATOM 217 CA TYR A 16 2.895 -1.199 3.538 1.00 4.32 C ATOM 218 C TYR A 16 3.144 0.234 3.077 1.00 1.10 C ATOM 219 O TYR A 16 3.182 0.515 1.879 1.00 44.02 O ATOM 220 CB TYR A 16 4.004 -1.638 4.496 1.00 43.21 C ATOM 221 CG TYR A 16 3.742 -2.974 5.154 1.00 43.32 C ATOM 222 CD1 TYR A 16 3.330 -3.049 6.479 1.00 40.33 C ATOM 223 CD2 TYR A 16 3.908 -4.161 4.451 1.00 0.13 C ATOM 224 CE1 TYR A 16 3.090 -4.267 7.084 1.00 1.03 C ATOM 225 CE2 TYR A 16 3.669 -5.383 5.048 1.00 20.43 C ATOM 226 CZ TYR A 16 3.261 -5.431 6.365 1.00 75.42 C ATOM 227 OH TYR A 16 3.023 -6.647 6.964 1.00 72.44 O ATOM 0 H TYR A 16 3.504 -1.920 1.666 1.00 41.43 H new ATOM 0 HA TYR A 16 1.938 -1.233 4.060 1.00 4.32 H new ATOM 0 HB2 TYR A 16 4.945 -1.690 3.949 1.00 43.21 H new ATOM 0 HB3 TYR A 16 4.126 -0.879 5.269 1.00 43.21 H new ATOM 0 HD1 TYR A 16 3.195 -2.139 7.045 1.00 40.33 H new ATOM 0 HD2 TYR A 16 4.229 -4.127 3.420 1.00 0.13 H new ATOM 0 HE1 TYR A 16 2.770 -4.308 8.115 1.00 1.03 H new ATOM 0 HE2 TYR A 16 3.801 -6.296 4.487 1.00 20.43 H new ATOM 0 HH TYR A 16 3.189 -7.367 6.320 1.00 72.44 H new ATOM 237 N TYR A 17 3.313 1.136 4.037 1.00 3.50 N ATOM 238 CA TYR A 17 3.557 2.541 3.731 1.00 12.23 C ATOM 239 C TYR A 17 3.909 3.321 4.995 1.00 73.42 C ATOM 240 O TYR A 17 4.730 4.236 4.965 1.00 62.12 O ATOM 241 CB TYR A 17 2.328 3.160 3.063 1.00 71.22 C ATOM 242 CG TYR A 17 1.502 4.020 3.992 1.00 40.51 C ATOM 243 CD1 TYR A 17 0.581 3.451 4.862 1.00 14.13 C ATOM 244 CD2 TYR A 17 1.642 5.403 3.999 1.00 62.32 C ATOM 245 CE1 TYR A 17 -0.177 4.233 5.713 1.00 42.55 C ATOM 246 CE2 TYR A 17 0.890 6.193 4.847 1.00 62.34 C ATOM 247 CZ TYR A 17 -0.018 5.604 5.701 1.00 30.53 C ATOM 248 OH TYR A 17 -0.770 6.387 6.546 1.00 11.13 O ATOM 0 H TYR A 17 3.286 0.920 5.033 1.00 3.50 H new ATOM 0 HA TYR A 17 4.402 2.595 3.045 1.00 12.23 H new ATOM 0 HB2 TYR A 17 2.651 3.763 2.215 1.00 71.22 H new ATOM 0 HB3 TYR A 17 1.700 2.362 2.666 1.00 71.22 H new ATOM 0 HD1 TYR A 17 0.455 2.378 4.874 1.00 14.13 H new ATOM 0 HD2 TYR A 17 2.351 5.868 3.330 1.00 62.32 H new ATOM 0 HE1 TYR A 17 -0.889 3.774 6.383 1.00 42.55 H new ATOM 0 HE2 TYR A 17 1.013 7.266 4.841 1.00 62.34 H new ATOM 0 HH TYR A 17 -0.536 7.329 6.413 1.00 11.13 H new ATOM 258 N GLY A 18 3.280 2.949 6.106 1.00 51.20 N ATOM 259 CA GLY A 18 3.539 3.622 7.365 1.00 2.23 C ATOM 260 C GLY A 18 2.614 4.801 7.594 1.00 31.20 C ATOM 261 O GLY A 18 3.070 5.926 7.798 1.00 32.24 O ATOM 0 H GLY A 18 2.596 2.194 6.156 1.00 51.20 H new ATOM 0 HA2 GLY A 18 3.426 2.911 8.183 1.00 2.23 H new ATOM 0 HA3 GLY A 18 4.573 3.967 7.383 1.00 2.23 H new TER 265 GLY A 18