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+ -155:sc= -25.3! (180deg=-29.2!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -59:sc= 0.723 USER MOD Single : A 12 THR OG1 : rot -54:sc= 0.889 USER MOD Single : A 15 ASN : amide:sc= -0.349 X(o=-0.35,f=-0.35) 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 1.397 0.062 0.044 1.00 44.25 N ATOM 2 CA GLY A 1 2.142 0.089 -1.202 1.00 0.52 C ATOM 3 C GLY A 1 3.526 0.687 -1.037 1.00 75.52 C ATOM 4 O GLY A 1 3.786 1.801 -1.487 1.00 52.54 O ATOM 0 H2 GLY A 1 0.683 -0.693 0.005 1.00 44.25 H new ATOM 0 H3 GLY A 1 2.049 -0.118 0.834 1.00 44.25 H new ATOM 0 HA2 GLY A 1 2.232 -0.926 -1.590 1.00 0.52 H new ATOM 0 HA3 GLY A 1 1.586 0.665 -1.942 1.00 0.52 H new ATOM 8 N GLY A 2 4.416 -0.057 -0.388 1.00 22.31 N ATOM 9 CA GLY A 2 5.769 0.423 -0.175 1.00 20.33 C ATOM 10 C GLY A 2 6.498 -0.358 0.901 1.00 65.05 C ATOM 11 O GLY A 2 6.919 -1.493 0.677 1.00 24.30 O ATOM 0 H GLY A 2 4.225 -0.983 -0.006 1.00 22.31 H new ATOM 0 HA2 GLY A 2 6.326 0.356 -1.109 1.00 20.33 H new ATOM 0 HA3 GLY A 2 5.738 1.477 0.103 1.00 20.33 H new ATOM 15 N LYS A 3 6.651 0.251 2.071 1.00 12.34 N ATOM 16 CA LYS A 3 7.335 -0.393 3.186 1.00 11.24 C ATOM 17 C LYS A 3 7.223 0.450 4.453 1.00 22.41 C ATOM 18 O LYS A 3 7.573 1.629 4.459 1.00 62.03 O ATOM 19 CB LYS A 3 8.808 -0.623 2.843 1.00 63.51 C ATOM 20 CG LYS A 3 9.386 -1.887 3.458 1.00 53.41 C ATOM 21 CD LYS A 3 9.861 -2.859 2.392 1.00 45.25 C ATOM 22 CE LYS A 3 8.779 -3.865 2.032 1.00 22.20 C ATOM 23 NZ LYS A 3 8.849 -4.267 0.600 1.00 61.02 N ATOM 0 H LYS A 3 6.310 1.191 2.272 1.00 12.34 H new ATOM 0 HA LYS A 3 6.856 -1.355 3.367 1.00 11.24 H new ATOM 0 HB2 LYS A 3 8.916 -0.674 1.760 1.00 63.51 H new ATOM 0 HB3 LYS A 3 9.389 0.235 3.182 1.00 63.51 H new ATOM 0 HG2 LYS A 3 10.219 -1.627 4.111 1.00 53.41 H new ATOM 0 HG3 LYS A 3 8.631 -2.368 4.080 1.00 53.41 H new ATOM 0 HD2 LYS A 3 10.157 -2.306 1.500 1.00 45.25 H new ATOM 0 HD3 LYS A 3 10.746 -3.387 2.748 1.00 45.25 H new ATOM 0 HE2 LYS A 3 8.880 -4.748 2.662 1.00 22.20 H new ATOM 0 HE3 LYS A 3 7.799 -3.435 2.241 1.00 22.20 H new ATOM 0 HZ1 LYS A 3 8.095 -4.953 0.395 1.00 61.02 H new ATOM 0 HZ2 LYS A 3 8.727 -3.428 -0.002 1.00 61.02 H new ATOM 0 HZ3 LYS A 3 9.774 -4.701 0.406 1.00 61.02 H new ATOM 37 N GLY A 4 6.734 -0.165 5.526 1.00 1.21 N ATOM 38 CA GLY A 4 6.587 0.544 6.784 1.00 73.21 C ATOM 39 C GLY A 4 5.814 -0.257 7.813 1.00 11.23 C ATOM 40 O GLY A 4 5.549 -1.446 7.635 1.00 1.11 O ATOM 0 H GLY A 4 6.437 -1.141 5.546 1.00 1.21 H new ATOM 0 HA2 GLY A 4 7.574 0.783 7.180 1.00 73.21 H new ATOM 0 HA3 GLY A 4 6.077 1.491 6.607 1.00 73.21 H new ATOM 44 N PRO A 5 5.440 0.400 8.921 1.00 3.52 N ATOM 45 CA PRO A 5 4.689 -0.239 10.006 1.00 41.25 C ATOM 46 C PRO A 5 3.257 -0.571 9.601 1.00 12.23 C ATOM 47 O PRO A 5 2.750 -1.650 9.909 1.00 54.02 O ATOM 48 CB PRO A 5 4.701 0.816 11.115 1.00 72.21 C ATOM 49 CG PRO A 5 4.868 2.113 10.402 1.00 12.34 C ATOM 50 CD PRO A 5 5.722 1.819 9.200 1.00 32.33 C ATOM 0 HA PRO A 5 5.129 -1.192 10.301 1.00 41.25 H new ATOM 0 HB2 PRO A 5 3.775 0.797 11.690 1.00 72.21 H new ATOM 0 HB3 PRO A 5 5.516 0.643 11.818 1.00 72.21 H new ATOM 0 HG2 PRO A 5 3.902 2.521 10.104 1.00 12.34 H new ATOM 0 HG3 PRO A 5 5.342 2.854 11.046 1.00 12.34 H new ATOM 0 HD2 PRO A 5 5.459 2.455 8.355 1.00 32.33 H new ATOM 0 HD3 PRO A 5 6.779 1.986 9.407 1.00 32.33 H new ATOM 58 N ILE A 6 2.610 0.362 8.911 1.00 44.33 N ATOM 59 CA ILE A 6 1.237 0.167 8.463 1.00 10.04 C ATOM 60 C ILE A 6 1.190 -0.635 7.167 1.00 33.25 C ATOM 61 O ILE A 6 1.943 -0.367 6.231 1.00 74.11 O ATOM 62 CB ILE A 6 0.518 1.512 8.248 1.00 45.12 C ATOM 63 CG1 ILE A 6 0.796 2.457 9.419 1.00 44.13 C ATOM 64 CG2 ILE A 6 -0.978 1.293 8.081 1.00 63.51 C ATOM 65 CD1 ILE A 6 0.130 3.808 9.276 1.00 21.44 C ATOM 0 H ILE A 6 3.015 1.261 8.650 1.00 44.33 H new ATOM 0 HA ILE A 6 0.725 -0.388 9.249 1.00 10.04 H new ATOM 0 HB ILE A 6 0.902 1.970 7.337 1.00 45.12 H new ATOM 0 HG12 ILE A 6 0.455 1.989 10.342 1.00 44.13 H new ATOM 0 HG13 ILE A 6 1.873 2.600 9.513 1.00 44.13 H new ATOM 0 HG21 ILE A 6 -1.472 2.253 7.930 1.00 63.51 H new ATOM 0 HG22 ILE A 6 -1.158 0.653 7.217 1.00 63.51 H new ATOM 0 HG23 ILE A 6 -1.378 0.816 8.976 1.00 63.51 H new ATOM 0 HD11 ILE A 6 0.370 4.426 10.141 1.00 21.44 H new ATOM 0 HD12 ILE A 6 0.489 4.297 8.370 1.00 21.44 H new ATOM 0 HD13 ILE A 6 -0.950 3.676 9.213 1.00 21.44 H new ATOM 77 N PHE A 7 0.299 -1.620 7.120 1.00 73.01 N ATOM 78 CA PHE A 7 0.152 -2.462 5.938 1.00 11.31 C ATOM 79 C PHE A 7 -0.812 -1.831 4.938 1.00 51.15 C ATOM 80 O PHE A 7 -1.119 -2.419 3.901 1.00 12.12 O ATOM 81 CB PHE A 7 -0.346 -3.853 6.335 1.00 2.14 C ATOM 82 CG PHE A 7 -1.430 -4.380 5.439 1.00 25.51 C ATOM 83 CD1 PHE A 7 -2.759 -4.077 5.685 1.00 42.34 C ATOM 84 CD2 PHE A 7 -1.119 -5.181 4.351 1.00 2.44 C ATOM 85 CE1 PHE A 7 -3.759 -4.560 4.862 1.00 64.25 C ATOM 86 CE2 PHE A 7 -2.114 -5.667 3.525 1.00 51.42 C ATOM 87 CZ PHE A 7 -3.436 -5.357 3.781 1.00 64.12 C ATOM 0 H PHE A 7 -0.332 -1.855 7.886 1.00 73.01 H new ATOM 0 HA PHE A 7 1.130 -2.555 5.465 1.00 11.31 H new ATOM 0 HB2 PHE A 7 0.494 -4.548 6.323 1.00 2.14 H new ATOM 0 HB3 PHE A 7 -0.717 -3.819 7.359 1.00 2.14 H new ATOM 0 HD1 PHE A 7 -3.017 -3.456 6.530 1.00 42.34 H new ATOM 0 HD2 PHE A 7 -0.088 -5.428 4.147 1.00 2.44 H new ATOM 0 HE1 PHE A 7 -4.791 -4.315 5.064 1.00 64.25 H new ATOM 0 HE2 PHE A 7 -1.859 -6.289 2.680 1.00 51.42 H new ATOM 0 HZ PHE A 7 -4.215 -5.737 3.137 1.00 64.12 H new ATOM 97 N GLU A 8 -1.286 -0.630 5.257 1.00 23.51 N ATOM 98 CA GLU A 8 -2.216 0.079 4.387 1.00 41.40 C ATOM 99 C GLU A 8 -3.596 -0.571 4.420 1.00 11.22 C ATOM 100 O GLU A 8 -3.731 -1.780 4.229 1.00 42.11 O ATOM 101 CB GLU A 8 -1.687 0.106 2.951 1.00 20.05 C ATOM 102 CG GLU A 8 -0.217 0.477 2.851 1.00 21.22 C ATOM 103 CD GLU A 8 0.308 0.401 1.431 1.00 63.12 C ATOM 104 OE1 GLU A 8 0.746 1.445 0.904 1.00 3.43 O ATOM 105 OE2 GLU A 8 0.281 -0.702 0.846 1.00 43.23 O ATOM 0 H GLU A 8 -1.041 -0.129 6.111 1.00 23.51 H new ATOM 0 HA GLU A 8 -2.307 1.102 4.752 1.00 41.40 H new ATOM 0 HB2 GLU A 8 -1.837 -0.874 2.499 1.00 20.05 H new ATOM 0 HB3 GLU A 8 -2.273 0.818 2.370 1.00 20.05 H new ATOM 0 HG2 GLU A 8 -0.074 1.488 3.234 1.00 21.22 H new ATOM 0 HG3 GLU A 8 0.366 -0.190 3.486 1.00 21.22 H new ATOM 112 N THR A 9 -4.620 0.241 4.665 1.00 34.42 N ATOM 113 CA THR A 9 -5.990 -0.254 4.726 1.00 61.25 C ATOM 114 C THR A 9 -6.800 0.223 3.526 1.00 14.20 C ATOM 115 O THR A 9 -7.719 1.030 3.668 1.00 53.04 O ATOM 116 CB THR A 9 -6.694 0.197 6.019 1.00 1.50 C ATOM 117 OG1 THR A 9 -8.085 -0.135 5.961 1.00 15.01 O ATOM 118 CG2 THR A 9 -6.533 1.696 6.228 1.00 75.25 C ATOM 0 H THR A 9 -4.526 1.244 4.824 1.00 34.42 H new ATOM 0 HA THR A 9 -5.934 -1.342 4.714 1.00 61.25 H new ATOM 0 HB THR A 9 -6.232 -0.323 6.858 1.00 1.50 H new ATOM 0 HG1 THR A 9 -8.494 0.304 5.186 1.00 15.01 H new ATOM 0 HG21 THR A 9 -7.038 1.992 7.147 1.00 75.25 H new ATOM 0 HG22 THR A 9 -5.474 1.941 6.301 1.00 75.25 H new ATOM 0 HG23 THR A 9 -6.972 2.230 5.385 1.00 75.25 H new ATOM 126 N TRP A 10 -6.455 -0.280 2.347 1.00 61.23 N ATOM 127 CA TRP A 10 -7.152 0.095 1.122 1.00 51.32 C ATOM 128 C TRP A 10 -6.651 -0.724 -0.063 1.00 1.53 C ATOM 129 O TRP A 10 -7.416 -1.057 -0.968 1.00 10.14 O ATOM 130 CB TRP A 10 -6.966 1.587 0.841 1.00 1.35 C ATOM 131 CG TRP A 10 -5.553 1.957 0.506 1.00 64.21 C ATOM 132 CD1 TRP A 10 -4.958 1.893 -0.722 1.00 32.40 C ATOM 133 CD2 TRP A 10 -4.557 2.446 1.411 1.00 63.31 C ATOM 134 NE1 TRP A 10 -3.653 2.312 -0.635 1.00 3.22 N ATOM 135 CE2 TRP A 10 -3.382 2.658 0.663 1.00 71.32 C ATOM 136 CE3 TRP A 10 -4.543 2.727 2.780 1.00 53.04 C ATOM 137 CZ2 TRP A 10 -2.209 3.136 1.240 1.00 42.24 C ATOM 138 CZ3 TRP A 10 -3.378 3.202 3.351 1.00 61.43 C ATOM 139 CH2 TRP A 10 -2.224 3.403 2.582 1.00 40.13 C ATOM 0 H TRP A 10 -5.697 -0.949 2.213 1.00 61.23 H new ATOM 0 HA TRP A 10 -8.213 -0.112 1.260 1.00 51.32 H new ATOM 0 HB2 TRP A 10 -7.616 1.878 0.015 1.00 1.35 H new ATOM 0 HB3 TRP A 10 -7.286 2.156 1.714 1.00 1.35 H new ATOM 0 HD1 TRP A 10 -5.443 1.562 -1.628 1.00 32.40 H new ATOM 0 HE1 TRP A 10 -2.992 2.358 -1.411 1.00 3.22 H new ATOM 0 HE3 TRP A 10 -5.427 2.575 3.381 1.00 53.04 H new ATOM 0 HZ2 TRP A 10 -1.318 3.291 0.649 1.00 42.24 H new ATOM 0 HZ3 TRP A 10 -3.356 3.422 4.408 1.00 61.43 H new ATOM 0 HH2 TRP A 10 -1.329 3.776 3.058 1.00 40.13 H new ATOM 150 N VAL A 11 -5.361 -1.045 -0.051 1.00 31.21 N ATOM 151 CA VAL A 11 -4.758 -1.827 -1.124 1.00 53.31 C ATOM 152 C VAL A 11 -5.149 -3.297 -1.020 1.00 11.41 C ATOM 153 O VAL A 11 -5.293 -3.986 -2.030 1.00 61.02 O ATOM 154 CB VAL A 11 -3.222 -1.713 -1.107 1.00 14.31 C ATOM 155 CG1 VAL A 11 -2.781 -0.364 -1.654 1.00 43.02 C ATOM 156 CG2 VAL A 11 -2.688 -1.927 0.301 1.00 15.44 C ATOM 0 H VAL A 11 -4.714 -0.776 0.690 1.00 31.21 H new ATOM 0 HA VAL A 11 -5.135 -1.420 -2.062 1.00 53.31 H new ATOM 0 HB VAL A 11 -2.810 -2.491 -1.749 1.00 14.31 H new ATOM 0 HG11 VAL A 11 -1.693 -0.301 -1.634 1.00 43.02 H new ATOM 0 HG12 VAL A 11 -3.132 -0.255 -2.680 1.00 43.02 H new ATOM 0 HG13 VAL A 11 -3.201 0.433 -1.040 1.00 43.02 H new ATOM 0 HG21 VAL A 11 -1.601 -1.843 0.295 1.00 15.44 H new ATOM 0 HG22 VAL A 11 -3.106 -1.173 0.967 1.00 15.44 H new ATOM 0 HG23 VAL A 11 -2.973 -2.919 0.651 1.00 15.44 H new ATOM 166 N THR A 12 -5.321 -3.772 0.210 1.00 64.13 N ATOM 167 CA THR A 12 -5.694 -5.161 0.447 1.00 13.41 C ATOM 168 C THR A 12 -4.993 -6.094 -0.533 1.00 3.01 C ATOM 169 O THR A 12 -5.596 -7.035 -1.048 1.00 12.33 O ATOM 170 CB THR A 12 -7.217 -5.361 0.328 1.00 0.35 C ATOM 171 OG1 THR A 12 -7.557 -6.719 0.626 1.00 32.41 O ATOM 172 CG2 THR A 12 -7.702 -5.005 -1.069 1.00 33.52 C ATOM 0 H THR A 12 -5.208 -3.215 1.057 1.00 64.13 H new ATOM 0 HA THR A 12 -5.380 -5.404 1.462 1.00 13.41 H new ATOM 0 HB THR A 12 -7.706 -4.700 1.044 1.00 0.35 H new ATOM 0 HG1 THR A 12 -7.035 -7.320 0.054 1.00 32.41 H new ATOM 0 HG21 THR A 12 -8.780 -5.154 -1.129 1.00 33.52 H new ATOM 0 HG22 THR A 12 -7.468 -3.962 -1.281 1.00 33.52 H new ATOM 0 HG23 THR A 12 -7.206 -5.644 -1.800 1.00 33.52 H new ATOM 180 N GLU A 13 -3.715 -5.828 -0.785 1.00 50.45 N ATOM 181 CA GLU A 13 -2.932 -6.645 -1.705 1.00 32.23 C ATOM 182 C GLU A 13 -1.733 -7.265 -0.994 1.00 65.52 C ATOM 183 O GLU A 13 -1.353 -8.403 -1.271 1.00 50.51 O ATOM 184 CB GLU A 13 -2.457 -5.805 -2.892 1.00 13.21 C ATOM 185 CG GLU A 13 -1.772 -6.618 -3.977 1.00 41.44 C ATOM 186 CD GLU A 13 -0.799 -5.792 -4.798 1.00 34.53 C ATOM 187 OE1 GLU A 13 -0.919 -4.549 -4.785 1.00 74.41 O ATOM 188 OE2 GLU A 13 0.081 -6.389 -5.452 1.00 71.10 O ATOM 0 H GLU A 13 -3.200 -5.054 -0.365 1.00 50.45 H new ATOM 0 HA GLU A 13 -3.571 -7.448 -2.072 1.00 32.23 H new ATOM 0 HB2 GLU A 13 -3.312 -5.286 -3.324 1.00 13.21 H new ATOM 0 HB3 GLU A 13 -1.768 -5.041 -2.533 1.00 13.21 H new ATOM 0 HG2 GLU A 13 -1.239 -7.452 -3.520 1.00 41.44 H new ATOM 0 HG3 GLU A 13 -2.527 -7.046 -4.637 1.00 41.44 H new ATOM 195 N GLY A 14 -1.139 -6.508 -0.076 1.00 60.34 N ATOM 196 CA GLY A 14 0.012 -6.999 0.659 1.00 34.22 C ATOM 197 C GLY A 14 1.197 -6.058 0.578 1.00 52.44 C ATOM 198 O GLY A 14 2.218 -6.385 -0.025 1.00 71.40 O ATOM 0 H GLY A 14 -1.434 -5.564 0.172 1.00 60.34 H new ATOM 0 HA2 GLY A 14 -0.263 -7.143 1.704 1.00 34.22 H new ATOM 0 HA3 GLY A 14 0.300 -7.975 0.268 1.00 34.22 H new ATOM 202 N ASN A 15 1.060 -4.883 1.185 1.00 63.14 N ATOM 203 CA ASN A 15 2.128 -3.890 1.176 1.00 41.31 C ATOM 204 C ASN A 15 2.062 -3.009 2.420 1.00 72.00 C ATOM 205 O ASN A 15 1.240 -3.234 3.309 1.00 4.43 O ATOM 206 CB ASN A 15 2.036 -3.023 -0.082 1.00 24.04 C ATOM 207 CG ASN A 15 2.541 -3.742 -1.318 1.00 30.54 C ATOM 208 OD1 ASN A 15 3.743 -3.953 -1.480 1.00 1.43 O ATOM 209 ND2 ASN A 15 1.622 -4.124 -2.197 1.00 14.42 N ATOM 0 H ASN A 15 0.221 -4.596 1.689 1.00 63.14 H new ATOM 0 HA ASN A 15 3.081 -4.418 1.176 1.00 41.31 H new ATOM 0 HB2 ASN A 15 1.000 -2.722 -0.238 1.00 24.04 H new ATOM 0 HB3 ASN A 15 2.614 -2.111 0.066 1.00 24.04 H new ATOM 0 HD21 ASN A 15 1.902 -4.613 -3.047 1.00 14.42 H new ATOM 0 HD22 ASN A 15 0.636 -3.928 -2.022 1.00 14.42 H new ATOM 216 N TYR A 16 2.931 -2.006 2.475 1.00 22.30 N ATOM 217 CA TYR A 16 2.973 -1.092 3.610 1.00 21.54 C ATOM 218 C TYR A 16 3.197 0.343 3.146 1.00 12.41 C ATOM 219 O TYR A 16 3.245 0.620 1.947 1.00 22.13 O ATOM 220 CB TYR A 16 4.080 -1.504 4.583 1.00 71.13 C ATOM 221 CG TYR A 16 3.838 -2.842 5.245 1.00 54.31 C ATOM 222 CD1 TYR A 16 4.038 -4.029 4.551 1.00 3.20 C ATOM 223 CD2 TYR A 16 3.407 -2.919 6.564 1.00 42.44 C ATOM 224 CE1 TYR A 16 3.818 -5.253 5.152 1.00 74.25 C ATOM 225 CE2 TYR A 16 3.185 -4.139 7.173 1.00 44.54 C ATOM 226 CZ TYR A 16 3.392 -5.303 6.462 1.00 13.25 C ATOM 227 OH TYR A 16 3.171 -6.520 7.065 1.00 35.01 O ATOM 0 H TYR A 16 3.616 -1.805 1.746 1.00 22.30 H new ATOM 0 HA TYR A 16 2.011 -1.143 4.121 1.00 21.54 H new ATOM 0 HB2 TYR A 16 5.028 -1.540 4.047 1.00 71.13 H new ATOM 0 HB3 TYR A 16 4.178 -0.739 5.354 1.00 71.13 H new ATOM 0 HD1 TYR A 16 4.371 -3.994 3.524 1.00 3.20 H new ATOM 0 HD2 TYR A 16 3.243 -2.009 7.123 1.00 42.44 H new ATOM 0 HE1 TYR A 16 3.979 -6.166 4.598 1.00 74.25 H new ATOM 0 HE2 TYR A 16 2.851 -4.181 8.199 1.00 44.54 H new ATOM 0 HH TYR A 16 2.875 -6.379 7.989 1.00 35.01 H new ATOM 237 N TYR A 17 3.333 1.253 4.104 1.00 1.41 N ATOM 238 CA TYR A 17 3.550 2.662 3.795 1.00 20.33 C ATOM 239 C TYR A 17 3.864 3.455 5.060 1.00 23.32 C ATOM 240 O TYR A 17 4.664 4.389 5.038 1.00 2.13 O ATOM 241 CB TYR A 17 2.318 3.250 3.104 1.00 25.43 C ATOM 242 CG TYR A 17 1.457 4.093 4.017 1.00 42.33 C ATOM 243 CD1 TYR A 17 1.564 5.479 4.020 1.00 63.21 C ATOM 244 CD2 TYR A 17 0.537 3.506 4.876 1.00 24.42 C ATOM 245 CE1 TYR A 17 0.780 6.254 4.852 1.00 20.12 C ATOM 246 CE2 TYR A 17 -0.252 4.273 5.711 1.00 61.22 C ATOM 247 CZ TYR A 17 -0.127 5.646 5.695 1.00 2.33 C ATOM 248 OH TYR A 17 -0.910 6.414 6.526 1.00 13.03 O ATOM 0 H TYR A 17 3.297 1.041 5.101 1.00 1.41 H new ATOM 0 HA TYR A 17 4.404 2.733 3.122 1.00 20.33 H new ATOM 0 HB2 TYR A 17 2.641 3.858 2.259 1.00 25.43 H new ATOM 0 HB3 TYR A 17 1.716 2.437 2.699 1.00 25.43 H new ATOM 0 HD1 TYR A 17 2.272 5.958 3.360 1.00 63.21 H new ATOM 0 HD2 TYR A 17 0.437 2.431 4.891 1.00 24.42 H new ATOM 0 HE1 TYR A 17 0.876 7.330 4.843 1.00 20.12 H new ATOM 0 HE2 TYR A 17 -0.963 3.800 6.373 1.00 61.22 H new ATOM 0 HH TYR A 17 -1.496 5.832 7.054 1.00 13.03 H new ATOM 258 N GLY A 18 3.228 3.073 6.164 1.00 51.24 N ATOM 259 CA GLY A 18 3.452 3.758 7.424 1.00 61.44 C ATOM 260 C GLY A 18 2.501 4.920 7.629 1.00 31.35 C ATOM 261 O GLY A 18 2.875 5.943 8.202 1.00 23.22 O ATOM 0 H GLY A 18 2.562 2.302 6.208 1.00 51.24 H new ATOM 0 HA2 GLY A 18 3.337 3.050 8.244 1.00 61.44 H new ATOM 0 HA3 GLY A 18 4.479 4.122 7.458 1.00 61.44 H new