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=-28.6!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -59:sc= 0.706 USER MOD Single : A 12 THR OG1 : rot -53:sc= 0.912 USER MOD Single : A 15 ASN : amide:sc= -0.438 X(o=-0.44,f=-0.44) 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 1.268 -0.054 -0.036 1.00 2.54 N ATOM 2 CA GLY A 1 1.994 -0.056 -1.292 1.00 53.45 C ATOM 3 C GLY A 1 3.398 0.498 -1.152 1.00 71.43 C ATOM 4 O GLY A 1 3.684 1.605 -1.605 1.00 4.13 O ATOM 0 H2 GLY A 1 0.636 -0.879 0.001 1.00 2.54 H new ATOM 0 H3 GLY A 1 1.942 -0.099 0.755 1.00 2.54 H new ATOM 0 HA2 GLY A 1 2.046 -1.075 -1.676 1.00 53.45 H new ATOM 0 HA3 GLY A 1 1.445 0.534 -2.026 1.00 53.45 H new ATOM 8 N GLY A 2 4.277 -0.275 -0.521 1.00 72.43 N ATOM 9 CA GLY A 2 5.648 0.162 -0.332 1.00 73.42 C ATOM 10 C GLY A 2 6.371 -0.642 0.730 1.00 0.13 C ATOM 11 O GLY A 2 6.749 -1.791 0.501 1.00 42.11 O ATOM 0 H GLY A 2 4.064 -1.196 -0.137 1.00 72.43 H new ATOM 0 HA2 GLY A 2 6.186 0.078 -1.276 1.00 73.42 H new ATOM 0 HA3 GLY A 2 5.655 1.216 -0.053 1.00 73.42 H new ATOM 15 N LYS A 3 6.566 -0.037 1.897 1.00 42.41 N ATOM 16 CA LYS A 3 7.250 -0.702 3.000 1.00 74.02 C ATOM 17 C LYS A 3 7.190 0.145 4.267 1.00 71.10 C ATOM 18 O LYS A 3 7.580 1.312 4.264 1.00 24.55 O ATOM 19 CB LYS A 3 8.708 -0.982 2.629 1.00 53.12 C ATOM 20 CG LYS A 3 9.461 -1.777 3.681 1.00 2.10 C ATOM 21 CD LYS A 3 10.646 -2.515 3.080 1.00 11.42 C ATOM 22 CE LYS A 3 11.923 -1.695 3.183 1.00 23.45 C ATOM 23 NZ LYS A 3 13.051 -2.332 2.449 1.00 43.14 N ATOM 0 H LYS A 3 6.260 0.914 2.103 1.00 42.41 H new ATOM 0 HA LYS A 3 6.743 -1.648 3.192 1.00 74.02 H new ATOM 0 HB2 LYS A 3 8.736 -1.527 1.685 1.00 53.12 H new ATOM 0 HB3 LYS A 3 9.221 -0.034 2.466 1.00 53.12 H new ATOM 0 HG2 LYS A 3 9.809 -1.105 4.466 1.00 2.10 H new ATOM 0 HG3 LYS A 3 8.786 -2.492 4.150 1.00 2.10 H new ATOM 0 HD2 LYS A 3 10.781 -3.467 3.593 1.00 11.42 H new ATOM 0 HD3 LYS A 3 10.442 -2.743 2.034 1.00 11.42 H new ATOM 0 HE2 LYS A 3 11.747 -0.697 2.783 1.00 23.45 H new ATOM 0 HE3 LYS A 3 12.194 -1.575 4.232 1.00 23.45 H new ATOM 0 HZ1 LYS A 3 13.903 -1.743 2.543 1.00 43.14 H new ATOM 0 HZ2 LYS A 3 13.236 -3.275 2.847 1.00 43.14 H new ATOM 0 HZ3 LYS A 3 12.803 -2.424 1.443 1.00 43.14 H new ATOM 37 N GLY A 4 6.700 -0.451 5.350 1.00 74.44 N ATOM 38 CA GLY A 4 6.600 0.263 6.609 1.00 75.01 C ATOM 39 C GLY A 4 5.820 -0.510 7.654 1.00 73.23 C ATOM 40 O GLY A 4 5.513 -1.690 7.483 1.00 22.41 O ATOM 0 H GLY A 4 6.371 -1.416 5.377 1.00 74.44 H new ATOM 0 HA2 GLY A 4 7.601 0.469 6.987 1.00 75.01 H new ATOM 0 HA3 GLY A 4 6.119 1.226 6.440 1.00 75.01 H new ATOM 44 N PRO A 5 5.488 0.161 8.767 1.00 74.14 N ATOM 45 CA PRO A 5 4.736 -0.452 9.866 1.00 53.23 C ATOM 46 C PRO A 5 3.286 -0.738 9.488 1.00 43.31 C ATOM 47 O PRO A 5 2.750 -1.800 9.806 1.00 43.31 O ATOM 48 CB PRO A 5 4.802 0.604 10.972 1.00 34.23 C ATOM 49 CG PRO A 5 4.998 1.894 10.254 1.00 51.02 C ATOM 50 CD PRO A 5 5.820 1.570 9.037 1.00 21.43 C ATOM 0 HA PRO A 5 5.150 -1.418 10.154 1.00 53.23 H new ATOM 0 HB2 PRO A 5 3.886 0.615 11.563 1.00 34.23 H new ATOM 0 HB3 PRO A 5 5.624 0.405 11.660 1.00 34.23 H new ATOM 0 HG2 PRO A 5 4.041 2.333 9.973 1.00 51.02 H new ATOM 0 HG3 PRO A 5 5.508 2.620 10.888 1.00 51.02 H new ATOM 0 HD2 PRO A 5 5.562 2.212 8.195 1.00 21.43 H new ATOM 0 HD3 PRO A 5 6.885 1.703 9.225 1.00 21.43 H new ATOM 58 N ILE A 6 2.658 0.215 8.808 1.00 11.41 N ATOM 59 CA ILE A 6 1.271 0.064 8.386 1.00 50.10 C ATOM 60 C ILE A 6 1.174 -0.738 7.093 1.00 62.22 C ATOM 61 O ILE A 6 1.918 -0.496 6.142 1.00 22.02 O ATOM 62 CB ILE A 6 0.593 1.432 8.180 1.00 32.55 C ATOM 63 CG1 ILE A 6 0.925 2.370 9.343 1.00 73.33 C ATOM 64 CG2 ILE A 6 -0.913 1.261 8.044 1.00 62.32 C ATOM 65 CD1 ILE A 6 0.288 3.736 9.217 1.00 34.13 C ATOM 0 H ILE A 6 3.087 1.100 8.538 1.00 11.41 H new ATOM 0 HA ILE A 6 0.755 -0.472 9.183 1.00 50.10 H new ATOM 0 HB ILE A 6 0.974 1.875 7.260 1.00 32.55 H new ATOM 0 HG12 ILE A 6 0.598 1.910 10.275 1.00 73.33 H new ATOM 0 HG13 ILE A 6 2.007 2.487 9.408 1.00 73.33 H new ATOM 0 HG21 ILE A 6 -1.378 2.236 7.899 1.00 62.32 H new ATOM 0 HG22 ILE A 6 -1.131 0.624 7.187 1.00 62.32 H new ATOM 0 HG23 ILE A 6 -1.310 0.800 8.949 1.00 62.32 H new ATOM 0 HD11 ILE A 6 0.566 4.348 10.075 1.00 34.13 H new ATOM 0 HD12 ILE A 6 0.635 4.216 8.302 1.00 34.13 H new ATOM 0 HD13 ILE A 6 -0.796 3.630 9.183 1.00 34.13 H new ATOM 77 N PHE A 7 0.251 -1.694 7.063 1.00 2.25 N ATOM 78 CA PHE A 7 0.056 -2.532 5.886 1.00 32.03 C ATOM 79 C PHE A 7 -0.906 -1.872 4.903 1.00 72.44 C ATOM 80 O PHE A 7 -1.251 -2.452 3.873 1.00 2.22 O ATOM 81 CB PHE A 7 -0.478 -3.906 6.296 1.00 73.24 C ATOM 82 CG PHE A 7 -1.595 -4.400 5.421 1.00 31.12 C ATOM 83 CD1 PHE A 7 -1.331 -5.211 4.329 1.00 11.12 C ATOM 84 CD2 PHE A 7 -2.909 -4.053 5.691 1.00 52.00 C ATOM 85 CE1 PHE A 7 -2.357 -5.667 3.523 1.00 64.44 C ATOM 86 CE2 PHE A 7 -3.939 -4.507 4.888 1.00 3.23 C ATOM 87 CZ PHE A 7 -3.662 -5.314 3.802 1.00 10.11 C ATOM 0 H PHE A 7 -0.374 -1.907 7.841 1.00 2.25 H new ATOM 0 HA PHE A 7 1.021 -2.657 5.394 1.00 32.03 H new ATOM 0 HB2 PHE A 7 0.339 -4.627 6.270 1.00 73.24 H new ATOM 0 HB3 PHE A 7 -0.829 -3.858 7.327 1.00 73.24 H new ATOM 0 HD1 PHE A 7 -0.312 -5.490 4.105 1.00 11.12 H new ATOM 0 HD2 PHE A 7 -3.131 -3.421 6.538 1.00 52.00 H new ATOM 0 HE1 PHE A 7 -2.138 -6.299 2.675 1.00 64.44 H new ATOM 0 HE2 PHE A 7 -4.959 -4.231 5.110 1.00 3.23 H new ATOM 0 HZ PHE A 7 -4.465 -5.668 3.172 1.00 10.11 H new ATOM 97 N GLU A 8 -1.336 -0.657 5.229 1.00 61.33 N ATOM 98 CA GLU A 8 -2.259 0.080 4.375 1.00 52.44 C ATOM 99 C GLU A 8 -3.659 -0.525 4.435 1.00 24.33 C ATOM 100 O GLU A 8 -3.836 -1.730 4.248 1.00 43.51 O ATOM 101 CB GLU A 8 -1.757 0.088 2.929 1.00 20.53 C ATOM 102 CG GLU A 8 -0.278 0.412 2.800 1.00 31.44 C ATOM 103 CD GLU A 8 0.217 0.321 1.370 1.00 74.31 C ATOM 104 OE1 GLU A 8 0.136 -0.779 0.784 1.00 65.40 O ATOM 105 OE2 GLU A 8 0.684 1.348 0.837 1.00 53.54 O ATOM 0 H GLU A 8 -1.060 -0.163 6.078 1.00 61.33 H new ATOM 0 HA GLU A 8 -2.309 1.106 4.740 1.00 52.44 H new ATOM 0 HB2 GLU A 8 -1.947 -0.888 2.482 1.00 20.53 H new ATOM 0 HB3 GLU A 8 -2.331 0.817 2.358 1.00 20.53 H new ATOM 0 HG2 GLU A 8 -0.096 1.417 3.180 1.00 31.44 H new ATOM 0 HG3 GLU A 8 0.296 -0.274 3.423 1.00 31.44 H new ATOM 112 N THR A 9 -4.651 0.319 4.699 1.00 34.44 N ATOM 113 CA THR A 9 -6.035 -0.132 4.787 1.00 64.00 C ATOM 114 C THR A 9 -6.852 0.369 3.602 1.00 13.42 C ATOM 115 O THR A 9 -7.742 1.206 3.760 1.00 61.44 O ATOM 116 CB THR A 9 -6.699 0.344 6.093 1.00 61.23 C ATOM 117 OG1 THR A 9 -8.101 0.056 6.062 1.00 13.11 O ATOM 118 CG2 THR A 9 -6.487 1.836 6.295 1.00 5.52 C ATOM 0 H THR A 9 -4.522 1.319 4.856 1.00 34.44 H new ATOM 0 HA THR A 9 -6.014 -1.222 4.776 1.00 64.00 H new ATOM 0 HB THR A 9 -6.237 -0.188 6.925 1.00 61.23 H new ATOM 0 HG1 THR A 9 -8.511 0.507 5.294 1.00 13.11 H new ATOM 0 HG21 THR A 9 -6.965 2.149 7.223 1.00 5.52 H new ATOM 0 HG22 THR A 9 -5.419 2.048 6.347 1.00 5.52 H new ATOM 0 HG23 THR A 9 -6.925 2.382 5.460 1.00 5.52 H new ATOM 126 N TRP A 10 -6.546 -0.147 2.418 1.00 41.45 N ATOM 127 CA TRP A 10 -7.254 0.249 1.205 1.00 11.24 C ATOM 128 C TRP A 10 -6.802 -0.587 0.013 1.00 11.03 C ATOM 129 O TRP A 10 -7.595 -0.897 -0.876 1.00 61.30 O ATOM 130 CB TRP A 10 -7.026 1.734 0.919 1.00 43.14 C ATOM 131 CG TRP A 10 -5.608 2.058 0.556 1.00 60.23 C ATOM 132 CD1 TRP A 10 -5.039 1.973 -0.683 1.00 53.01 C ATOM 133 CD2 TRP A 10 -4.580 2.516 1.441 1.00 70.32 C ATOM 134 NE1 TRP A 10 -3.720 2.351 -0.621 1.00 64.34 N ATOM 135 CE2 TRP A 10 -3.414 2.689 0.670 1.00 4.12 C ATOM 136 CE3 TRP A 10 -4.532 2.798 2.808 1.00 2.34 C ATOM 137 CZ2 TRP A 10 -2.215 3.131 1.224 1.00 61.41 C ATOM 138 CZ3 TRP A 10 -3.341 3.236 3.357 1.00 52.05 C ATOM 139 CH2 TRP A 10 -2.196 3.400 2.566 1.00 72.45 C ATOM 0 H TRP A 10 -5.813 -0.841 2.271 1.00 41.45 H new ATOM 0 HA TRP A 10 -8.319 0.076 1.362 1.00 11.24 H new ATOM 0 HB2 TRP A 10 -7.682 2.045 0.106 1.00 43.14 H new ATOM 0 HB3 TRP A 10 -7.310 2.314 1.797 1.00 43.14 H new ATOM 0 HD1 TRP A 10 -5.551 1.655 -1.579 1.00 53.01 H new ATOM 0 HE1 TRP A 10 -3.073 2.376 -1.409 1.00 64.34 H new ATOM 0 HE3 TRP A 10 -5.410 2.676 3.425 1.00 2.34 H new ATOM 0 HZ2 TRP A 10 -1.331 3.257 0.616 1.00 61.41 H new ATOM 0 HZ3 TRP A 10 -3.292 3.455 4.413 1.00 52.05 H new ATOM 0 HH2 TRP A 10 -1.281 3.745 3.024 1.00 72.45 H new ATOM 150 N VAL A 11 -5.523 -0.949 0.001 1.00 73.42 N ATOM 151 CA VAL A 11 -4.966 -1.751 -1.082 1.00 74.22 C ATOM 152 C VAL A 11 -5.402 -3.208 -0.968 1.00 12.32 C ATOM 153 O VAL A 11 -5.589 -3.893 -1.974 1.00 23.12 O ATOM 154 CB VAL A 11 -3.428 -1.687 -1.094 1.00 44.33 C ATOM 155 CG1 VAL A 11 -2.953 -0.353 -1.652 1.00 33.40 C ATOM 156 CG2 VAL A 11 -2.874 -1.916 0.304 1.00 71.51 C ATOM 0 H VAL A 11 -4.853 -0.700 0.729 1.00 73.42 H new ATOM 0 HA VAL A 11 -5.347 -1.332 -2.014 1.00 74.22 H new ATOM 0 HB VAL A 11 -3.054 -2.479 -1.743 1.00 44.33 H new ATOM 0 HG11 VAL A 11 -1.863 -0.326 -1.653 1.00 33.40 H new ATOM 0 HG12 VAL A 11 -3.320 -0.234 -2.672 1.00 33.40 H new ATOM 0 HG13 VAL A 11 -3.335 0.458 -1.032 1.00 33.40 H new ATOM 0 HG21 VAL A 11 -1.785 -1.867 0.276 1.00 71.51 H new ATOM 0 HG22 VAL A 11 -3.255 -1.147 0.977 1.00 71.51 H new ATOM 0 HG23 VAL A 11 -3.184 -2.898 0.662 1.00 71.51 H new ATOM 166 N THR A 12 -5.564 -3.676 0.266 1.00 60.21 N ATOM 167 CA THR A 12 -5.977 -5.052 0.513 1.00 54.31 C ATOM 168 C THR A 12 -5.326 -6.008 -0.480 1.00 34.24 C ATOM 169 O THR A 12 -5.970 -6.929 -0.981 1.00 34.23 O ATOM 170 CB THR A 12 -7.508 -5.203 0.426 1.00 41.34 C ATOM 171 OG1 THR A 12 -7.886 -6.549 0.732 1.00 24.42 O ATOM 172 CG2 THR A 12 -8.010 -4.833 -0.962 1.00 62.21 C ATOM 0 H THR A 12 -5.415 -3.122 1.110 1.00 60.21 H new ATOM 0 HA THR A 12 -5.651 -5.304 1.522 1.00 54.31 H new ATOM 0 HB THR A 12 -7.959 -4.526 1.151 1.00 41.34 H new ATOM 0 HG1 THR A 12 -7.384 -7.168 0.162 1.00 24.42 H new ATOM 0 HG21 THR A 12 -9.093 -4.947 -1.000 1.00 62.21 H new ATOM 0 HG22 THR A 12 -7.747 -3.798 -1.180 1.00 62.21 H new ATOM 0 HG23 THR A 12 -7.550 -5.488 -1.702 1.00 62.21 H new ATOM 180 N GLU A 13 -4.046 -5.784 -0.758 1.00 52.54 N ATOM 181 CA GLU A 13 -3.309 -6.627 -1.692 1.00 40.10 C ATOM 182 C GLU A 13 -2.114 -7.282 -1.006 1.00 63.11 C ATOM 183 O GLU A 13 -1.770 -8.428 -1.294 1.00 50.20 O ATOM 184 CB GLU A 13 -2.835 -5.804 -2.892 1.00 24.13 C ATOM 185 CG GLU A 13 -2.440 -6.649 -4.091 1.00 65.02 C ATOM 186 CD GLU A 13 -3.149 -6.225 -5.362 1.00 71.15 C ATOM 187 OE1 GLU A 13 -2.885 -5.103 -5.842 1.00 52.43 O ATOM 188 OE2 GLU A 13 -3.968 -7.015 -5.877 1.00 41.12 O ATOM 0 H GLU A 13 -3.498 -5.026 -0.350 1.00 52.54 H new ATOM 0 HA GLU A 13 -3.980 -7.411 -2.042 1.00 40.10 H new ATOM 0 HB2 GLU A 13 -3.629 -5.118 -3.187 1.00 24.13 H new ATOM 0 HB3 GLU A 13 -1.983 -5.195 -2.591 1.00 24.13 H new ATOM 0 HG2 GLU A 13 -1.362 -6.580 -4.240 1.00 65.02 H new ATOM 0 HG3 GLU A 13 -2.667 -7.695 -3.884 1.00 65.02 H new ATOM 195 N GLY A 14 -1.483 -6.545 -0.096 1.00 53.05 N ATOM 196 CA GLY A 14 -0.333 -7.070 0.616 1.00 11.30 C ATOM 197 C GLY A 14 0.878 -6.165 0.508 1.00 43.05 C ATOM 198 O GLY A 14 1.872 -6.521 -0.124 1.00 3.21 O ATOM 0 H GLY A 14 -1.748 -5.594 0.160 1.00 53.05 H new ATOM 0 HA2 GLY A 14 -0.590 -7.204 1.667 1.00 11.30 H new ATOM 0 HA3 GLY A 14 -0.083 -8.055 0.221 1.00 11.30 H new ATOM 202 N ASN A 15 0.795 -4.990 1.124 1.00 71.41 N ATOM 203 CA ASN A 15 1.893 -4.031 1.092 1.00 54.33 C ATOM 204 C ASN A 15 1.879 -3.147 2.335 1.00 23.14 C ATOM 205 O ASN A 15 1.070 -3.345 3.242 1.00 61.50 O ATOM 206 CB ASN A 15 1.802 -3.163 -0.165 1.00 40.11 C ATOM 207 CG ASN A 15 2.239 -3.905 -1.413 1.00 63.31 C ATOM 208 OD1 ASN A 15 3.429 -4.143 -1.622 1.00 71.25 O ATOM 209 ND2 ASN A 15 1.276 -4.275 -2.249 1.00 43.14 N ATOM 0 H ASN A 15 -0.021 -4.679 1.651 1.00 71.41 H new ATOM 0 HA ASN A 15 2.829 -4.588 1.074 1.00 54.33 H new ATOM 0 HB2 ASN A 15 0.776 -2.818 -0.291 1.00 40.11 H new ATOM 0 HB3 ASN A 15 2.423 -2.276 -0.037 1.00 40.11 H new ATOM 0 HD21 ASN A 15 1.509 -4.778 -3.105 1.00 43.14 H new ATOM 0 HD22 ASN A 15 0.303 -4.056 -2.035 1.00 43.14 H new ATOM 216 N TYR A 16 2.780 -2.172 2.371 1.00 41.43 N ATOM 217 CA TYR A 16 2.874 -1.258 3.504 1.00 74.35 C ATOM 218 C TYR A 16 3.135 0.169 3.032 1.00 13.14 C ATOM 219 O TYR A 16 3.169 0.442 1.832 1.00 12.54 O ATOM 220 CB TYR A 16 3.985 -1.705 4.455 1.00 42.41 C ATOM 221 CG TYR A 16 3.712 -3.033 5.124 1.00 1.55 C ATOM 222 CD1 TYR A 16 3.305 -3.093 6.452 1.00 41.43 C ATOM 223 CD2 TYR A 16 3.862 -4.227 4.431 1.00 41.23 C ATOM 224 CE1 TYR A 16 3.055 -4.304 7.068 1.00 2.50 C ATOM 225 CE2 TYR A 16 3.613 -5.442 5.038 1.00 31.14 C ATOM 226 CZ TYR A 16 3.210 -5.475 6.357 1.00 30.31 C ATOM 227 OH TYR A 16 2.962 -6.684 6.967 1.00 42.15 O ATOM 0 H TYR A 16 3.456 -1.994 1.628 1.00 41.43 H new ATOM 0 HA TYR A 16 1.922 -1.277 4.034 1.00 74.35 H new ATOM 0 HB2 TYR A 16 4.921 -1.773 3.900 1.00 42.41 H new ATOM 0 HB3 TYR A 16 4.123 -0.943 5.222 1.00 42.41 H new ATOM 0 HD1 TYR A 16 3.182 -2.177 7.012 1.00 41.43 H new ATOM 0 HD2 TYR A 16 4.179 -4.205 3.399 1.00 41.23 H new ATOM 0 HE1 TYR A 16 2.740 -4.333 8.101 1.00 2.50 H new ATOM 0 HE2 TYR A 16 3.733 -6.361 4.484 1.00 31.14 H new ATOM 0 HH TYR A 16 3.117 -7.411 6.328 1.00 42.15 H new ATOM 237 N TYR A 17 3.319 1.075 3.986 1.00 1.10 N ATOM 238 CA TYR A 17 3.576 2.475 3.671 1.00 54.44 C ATOM 239 C TYR A 17 3.941 3.259 4.928 1.00 70.13 C ATOM 240 O TYR A 17 4.772 4.165 4.888 1.00 13.45 O ATOM 241 CB TYR A 17 2.350 3.102 3.004 1.00 42.44 C ATOM 242 CG TYR A 17 1.536 3.976 3.931 1.00 22.23 C ATOM 243 CD1 TYR A 17 1.691 5.357 3.931 1.00 24.32 C ATOM 244 CD2 TYR A 17 0.613 3.421 4.809 1.00 70.45 C ATOM 245 CE1 TYR A 17 0.950 6.159 4.778 1.00 65.24 C ATOM 246 CE2 TYR A 17 -0.133 4.215 5.657 1.00 33.12 C ATOM 247 CZ TYR A 17 0.039 5.583 5.638 1.00 2.32 C ATOM 248 OH TYR A 17 -0.701 6.378 6.483 1.00 33.11 O ATOM 0 H TYR A 17 3.295 0.865 4.984 1.00 1.10 H new ATOM 0 HA TYR A 17 4.419 2.517 2.981 1.00 54.44 H new ATOM 0 HB2 TYR A 17 2.676 3.697 2.151 1.00 42.44 H new ATOM 0 HB3 TYR A 17 1.713 2.308 2.615 1.00 42.44 H new ATOM 0 HD1 TYR A 17 2.403 5.811 3.258 1.00 24.32 H new ATOM 0 HD2 TYR A 17 0.477 2.350 4.828 1.00 70.45 H new ATOM 0 HE1 TYR A 17 1.084 7.231 4.766 1.00 65.24 H new ATOM 0 HE2 TYR A 17 -0.848 3.767 6.332 1.00 33.12 H new ATOM 0 HH TYR A 17 -1.297 5.817 7.022 1.00 33.11 H new ATOM 258 N GLY A 18 3.313 2.901 6.044 1.00 61.12 N ATOM 259 CA GLY A 18 3.585 3.579 7.298 1.00 72.02 C ATOM 260 C GLY A 18 2.666 4.763 7.528 1.00 64.24 C ATOM 261 O GLY A 18 2.948 5.872 7.076 1.00 43.44 O ATOM 0 H GLY A 18 2.621 2.154 6.102 1.00 61.12 H new ATOM 0 HA2 GLY A 18 3.475 2.873 8.121 1.00 72.02 H new ATOM 0 HA3 GLY A 18 4.620 3.920 7.306 1.00 72.02 H new TER 265 GLY A 18