USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 127 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 H2 : A 1 GLY N : A 8 GLU OE2 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 177:sc= 0.783 (180deg=0.673) USER MOD Single : A 2 SER OG : rot 28:sc= 0.918 USER MOD Single : A 11 ASN : amide:sc= -0.111 K(o=-0.11,f=-1.4) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0.2) USER MOD Single : A 16 MET CE :methyl -165:sc= -0.101 (180deg=-0.625) USER MOD Single : A 17 HIS : no HD1:sc= -1.45 K(o=-1.5,f=-2.9) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.457 0.115 -0.015 1.00 20.35 N ATOM 2 CA GLY A 1 2.249 0.091 -1.231 1.00 14.54 C ATOM 3 C GLY A 1 2.943 -1.239 -1.445 1.00 3.41 C ATOM 4 O GLY A 1 2.813 -1.851 -2.505 1.00 21.03 O ATOM 0 H1 GLY A 1 1.044 1.061 0.112 1.00 20.35 H new ATOM 0 H3 GLY A 1 2.064 -0.110 0.799 1.00 20.35 H new ATOM 0 HA2 GLY A 1 1.605 0.303 -2.085 1.00 14.54 H new ATOM 0 HA3 GLY A 1 2.995 0.884 -1.190 1.00 14.54 H new ATOM 8 N SER A 2 3.685 -1.686 -0.437 1.00 31.33 N ATOM 9 CA SER A 2 4.408 -2.950 -0.522 1.00 13.12 C ATOM 10 C SER A 2 4.762 -3.468 0.869 1.00 53.10 C ATOM 11 O SER A 2 4.128 -4.392 1.379 1.00 65.52 O ATOM 12 CB SER A 2 5.680 -2.779 -1.354 1.00 21.01 C ATOM 13 OG SER A 2 5.397 -2.853 -2.740 1.00 75.23 O ATOM 0 H SER A 2 3.801 -1.192 0.448 1.00 31.33 H new ATOM 0 HA SER A 2 3.760 -3.679 -1.008 1.00 13.12 H new ATOM 0 HB2 SER A 2 6.142 -1.819 -1.125 1.00 21.01 H new ATOM 0 HB3 SER A 2 6.401 -3.551 -1.085 1.00 21.01 H new ATOM 0 HG SER A 2 4.475 -2.564 -2.901 1.00 75.23 H new ATOM 19 N ASP A 3 5.778 -2.865 1.477 1.00 75.22 N ATOM 20 CA ASP A 3 6.217 -3.264 2.809 1.00 14.31 C ATOM 21 C ASP A 3 7.212 -2.257 3.377 1.00 41.11 C ATOM 22 O ASP A 3 8.379 -2.578 3.595 1.00 65.21 O ATOM 23 CB ASP A 3 6.849 -4.656 2.766 1.00 54.20 C ATOM 24 CG ASP A 3 7.846 -4.804 1.634 1.00 73.13 C ATOM 25 OD1 ASP A 3 7.429 -5.197 0.523 1.00 3.25 O ATOM 26 OD2 ASP A 3 9.042 -4.527 1.857 1.00 4.34 O ATOM 0 H ASP A 3 6.313 -2.098 1.069 1.00 75.22 H new ATOM 0 HA ASP A 3 5.343 -3.291 3.460 1.00 14.31 H new ATOM 0 HB2 ASP A 3 7.348 -4.855 3.714 1.00 54.20 H new ATOM 0 HB3 ASP A 3 6.065 -5.405 2.656 1.00 54.20 H new ATOM 31 N GLY A 4 6.742 -1.036 3.613 1.00 12.24 N ATOM 32 CA GLY A 4 7.604 0.000 4.152 1.00 31.34 C ATOM 33 C GLY A 4 7.524 0.092 5.663 1.00 12.52 C ATOM 34 O GLY A 4 6.842 -0.695 6.320 1.00 64.33 O ATOM 0 H GLY A 4 5.780 -0.746 3.441 1.00 12.24 H new ATOM 0 HA2 GLY A 4 8.634 -0.199 3.857 1.00 31.34 H new ATOM 0 HA3 GLY A 4 7.328 0.961 3.717 1.00 31.34 H new ATOM 38 N PRO A 5 8.234 1.074 6.238 1.00 4.12 N ATOM 39 CA PRO A 5 8.258 1.289 7.688 1.00 50.50 C ATOM 40 C PRO A 5 6.926 1.809 8.219 1.00 43.34 C ATOM 41 O PRO A 5 6.623 1.670 9.404 1.00 72.32 O ATOM 42 CB PRO A 5 9.354 2.341 7.873 1.00 45.55 C ATOM 43 CG PRO A 5 9.406 3.067 6.572 1.00 23.32 C ATOM 44 CD PRO A 5 9.069 2.050 5.517 1.00 21.31 C ATOM 0 HA PRO A 5 8.440 0.363 8.234 1.00 50.50 H new ATOM 0 HB2 PRO A 5 9.119 3.017 8.695 1.00 45.55 H new ATOM 0 HB3 PRO A 5 10.313 1.877 8.106 1.00 45.55 H new ATOM 0 HG2 PRO A 5 8.696 3.894 6.558 1.00 23.32 H new ATOM 0 HG3 PRO A 5 10.395 3.493 6.402 1.00 23.32 H new ATOM 0 HD2 PRO A 5 8.531 2.500 4.682 1.00 21.31 H new ATOM 0 HD3 PRO A 5 9.965 1.586 5.106 1.00 21.31 H new ATOM 52 N ILE A 6 6.136 2.408 7.334 1.00 13.34 N ATOM 53 CA ILE A 6 4.836 2.947 7.715 1.00 52.24 C ATOM 54 C ILE A 6 3.704 2.184 7.035 1.00 21.42 C ATOM 55 O ILE A 6 3.877 1.638 5.945 1.00 50.32 O ATOM 56 CB ILE A 6 4.719 4.441 7.357 1.00 23.33 C ATOM 57 CG1 ILE A 6 5.248 4.692 5.944 1.00 41.22 C ATOM 58 CG2 ILE A 6 5.475 5.288 8.370 1.00 50.10 C ATOM 59 CD1 ILE A 6 5.289 6.156 5.565 1.00 15.12 C ATOM 0 H ILE A 6 6.373 2.532 6.350 1.00 13.34 H new ATOM 0 HA ILE A 6 4.751 2.832 8.796 1.00 52.24 H new ATOM 0 HB ILE A 6 3.667 4.726 7.386 1.00 23.33 H new ATOM 0 HG12 ILE A 6 6.252 4.275 5.861 1.00 41.22 H new ATOM 0 HG13 ILE A 6 4.621 4.158 5.230 1.00 41.22 H new ATOM 0 HG21 ILE A 6 5.383 6.341 8.104 1.00 50.10 H new ATOM 0 HG22 ILE A 6 5.057 5.127 9.364 1.00 50.10 H new ATOM 0 HG23 ILE A 6 6.527 5.004 8.369 1.00 50.10 H new ATOM 0 HD11 ILE A 6 5.674 6.259 4.551 1.00 15.12 H new ATOM 0 HD12 ILE A 6 4.283 6.573 5.615 1.00 15.12 H new ATOM 0 HD13 ILE A 6 5.939 6.693 6.256 1.00 15.12 H new ATOM 71 N ILE A 7 2.546 2.150 7.686 1.00 41.52 N ATOM 72 CA ILE A 7 1.385 1.456 7.143 1.00 40.41 C ATOM 73 C ILE A 7 0.585 2.365 6.216 1.00 12.53 C ATOM 74 O ILE A 7 0.487 3.570 6.446 1.00 13.32 O ATOM 75 CB ILE A 7 0.461 0.943 8.263 1.00 3.03 C ATOM 76 CG1 ILE A 7 1.212 -0.043 9.161 1.00 54.00 C ATOM 77 CG2 ILE A 7 -0.778 0.290 7.670 1.00 13.22 C ATOM 78 CD1 ILE A 7 0.647 -0.136 10.561 1.00 12.32 C ATOM 0 H ILE A 7 2.387 2.595 8.590 1.00 41.52 H new ATOM 0 HA ILE A 7 1.763 0.605 6.576 1.00 40.41 H new ATOM 0 HB ILE A 7 0.145 1.791 8.871 1.00 3.03 H new ATOM 0 HG12 ILE A 7 1.188 -1.031 8.702 1.00 54.00 H new ATOM 0 HG13 ILE A 7 2.259 0.256 9.219 1.00 54.00 H new ATOM 0 HG21 ILE A 7 -1.421 -0.067 8.474 1.00 13.22 H new ATOM 0 HG22 ILE A 7 -1.321 1.019 7.068 1.00 13.22 H new ATOM 0 HG23 ILE A 7 -0.481 -0.550 7.042 1.00 13.22 H new ATOM 0 HD11 ILE A 7 1.228 -0.853 11.141 1.00 12.32 H new ATOM 0 HD12 ILE A 7 0.696 0.842 11.039 1.00 12.32 H new ATOM 0 HD13 ILE A 7 -0.391 -0.465 10.513 1.00 12.32 H new ATOM 90 N GLU A 8 0.013 1.779 5.169 1.00 23.32 N ATOM 91 CA GLU A 8 -0.780 2.537 4.208 1.00 24.53 C ATOM 92 C GLU A 8 -2.162 2.852 4.772 1.00 1.34 C ATOM 93 O GLU A 8 -3.040 1.990 4.812 1.00 53.41 O ATOM 94 CB GLU A 8 -0.917 1.757 2.899 1.00 21.30 C ATOM 95 CG GLU A 8 0.367 1.697 2.089 1.00 61.32 C ATOM 96 CD GLU A 8 0.186 0.987 0.761 1.00 43.32 C ATOM 97 OE1 GLU A 8 0.069 1.682 -0.271 1.00 22.43 O ATOM 98 OE2 GLU A 8 0.162 -0.261 0.753 1.00 73.01 O ATOM 0 H GLU A 8 0.084 0.782 4.965 1.00 23.32 H new ATOM 0 HA GLU A 8 -0.264 3.477 4.010 1.00 24.53 H new ATOM 0 HB2 GLU A 8 -1.243 0.741 3.123 1.00 21.30 H new ATOM 0 HB3 GLU A 8 -1.698 2.216 2.293 1.00 21.30 H new ATOM 0 HG2 GLU A 8 0.726 2.710 1.909 1.00 61.32 H new ATOM 0 HG3 GLU A 8 1.135 1.185 2.669 1.00 61.32 H new ATOM 105 N PHE A 9 -2.347 4.094 5.209 1.00 70.24 N ATOM 106 CA PHE A 9 -3.621 4.524 5.772 1.00 12.12 C ATOM 107 C PHE A 9 -4.350 5.463 4.815 1.00 21.02 C ATOM 108 O PHE A 9 -4.907 6.480 5.229 1.00 4.12 O ATOM 109 CB PHE A 9 -3.399 5.220 7.117 1.00 74.22 C ATOM 110 CG PHE A 9 -2.253 6.190 7.108 1.00 52.43 C ATOM 111 CD1 PHE A 9 -2.435 7.493 6.674 1.00 41.55 C ATOM 112 CD2 PHE A 9 -0.994 5.799 7.533 1.00 43.42 C ATOM 113 CE1 PHE A 9 -1.382 8.389 6.664 1.00 14.42 C ATOM 114 CE2 PHE A 9 0.062 6.691 7.526 1.00 24.21 C ATOM 115 CZ PHE A 9 -0.132 7.987 7.090 1.00 22.01 C ATOM 0 H PHE A 9 -1.631 4.820 5.184 1.00 70.24 H new ATOM 0 HA PHE A 9 -4.239 3.639 5.926 1.00 12.12 H new ATOM 0 HB2 PHE A 9 -4.310 5.749 7.398 1.00 74.22 H new ATOM 0 HB3 PHE A 9 -3.220 4.465 7.882 1.00 74.22 H new ATOM 0 HD1 PHE A 9 -3.411 7.813 6.340 1.00 41.55 H new ATOM 0 HD2 PHE A 9 -0.836 4.786 7.873 1.00 43.42 H new ATOM 0 HE1 PHE A 9 -1.537 9.402 6.323 1.00 14.42 H new ATOM 0 HE2 PHE A 9 1.039 6.374 7.861 1.00 24.21 H new ATOM 0 HZ PHE A 9 0.693 8.685 7.082 1.00 22.01 H new ATOM 125 N PHE A 10 -4.341 5.114 3.533 1.00 53.41 N ATOM 126 CA PHE A 10 -5.000 5.926 2.516 1.00 64.24 C ATOM 127 C PHE A 10 -5.783 5.049 1.543 1.00 21.33 C ATOM 128 O PHE A 10 -6.093 5.464 0.428 1.00 44.15 O ATOM 129 CB PHE A 10 -3.968 6.759 1.751 1.00 34.24 C ATOM 130 CG PHE A 10 -2.777 5.966 1.295 1.00 1.31 C ATOM 131 CD1 PHE A 10 -2.725 5.445 0.012 1.00 4.52 C ATOM 132 CD2 PHE A 10 -1.709 5.742 2.149 1.00 33.33 C ATOM 133 CE1 PHE A 10 -1.629 4.716 -0.411 1.00 55.11 C ATOM 134 CE2 PHE A 10 -0.611 5.013 1.732 1.00 54.55 C ATOM 135 CZ PHE A 10 -0.572 4.499 0.450 1.00 20.03 C ATOM 0 H PHE A 10 -3.885 4.275 3.174 1.00 53.41 H new ATOM 0 HA PHE A 10 -5.699 6.596 3.018 1.00 64.24 H new ATOM 0 HB2 PHE A 10 -4.448 7.210 0.883 1.00 34.24 H new ATOM 0 HB3 PHE A 10 -3.628 7.576 2.388 1.00 34.24 H new ATOM 0 HD1 PHE A 10 -3.550 5.610 -0.665 1.00 4.52 H new ATOM 0 HD2 PHE A 10 -1.735 6.142 3.152 1.00 33.33 H new ATOM 0 HE1 PHE A 10 -1.600 4.317 -1.414 1.00 55.11 H new ATOM 0 HE2 PHE A 10 0.215 4.845 2.407 1.00 54.55 H new ATOM 0 HZ PHE A 10 0.284 3.928 0.122 1.00 20.03 H new ATOM 145 N ASN A 11 -6.099 3.832 1.976 1.00 13.50 N ATOM 146 CA ASN A 11 -6.845 2.895 1.144 1.00 15.41 C ATOM 147 C ASN A 11 -6.202 2.758 -0.232 1.00 43.13 C ATOM 148 O ASN A 11 -6.751 3.187 -1.247 1.00 43.14 O ATOM 149 CB ASN A 11 -8.297 3.356 0.997 1.00 71.20 C ATOM 150 CG ASN A 11 -8.950 3.646 2.335 1.00 41.34 C ATOM 151 OD1 ASN A 11 -8.445 3.247 3.384 1.00 0.10 O ATOM 152 ND2 ASN A 11 -10.079 4.345 2.302 1.00 21.35 N ATOM 0 H ASN A 11 -5.850 3.472 2.897 1.00 13.50 H new ATOM 0 HA ASN A 11 -6.827 1.921 1.632 1.00 15.41 H new ATOM 0 HB2 ASN A 11 -8.330 4.253 0.378 1.00 71.20 H new ATOM 0 HB3 ASN A 11 -8.868 2.588 0.476 1.00 71.20 H new ATOM 0 HD21 ASN A 11 -10.564 4.572 3.170 1.00 21.35 H new ATOM 0 HD22 ASN A 11 -10.461 4.655 1.408 1.00 21.35 H new ATOM 159 N PRO A 12 -5.009 2.145 -0.269 1.00 53.13 N ATOM 160 CA PRO A 12 -4.265 1.936 -1.515 1.00 32.31 C ATOM 161 C PRO A 12 -4.932 0.908 -2.422 1.00 63.45 C ATOM 162 O PRO A 12 -5.127 1.150 -3.613 1.00 4.34 O ATOM 163 CB PRO A 12 -2.906 1.423 -1.034 1.00 24.32 C ATOM 164 CG PRO A 12 -3.182 0.803 0.292 1.00 32.13 C ATOM 165 CD PRO A 12 -4.296 1.609 0.902 1.00 61.41 C ATOM 0 HA PRO A 12 -4.205 2.846 -2.112 1.00 32.31 H new ATOM 0 HB2 PRO A 12 -2.488 0.697 -1.731 1.00 24.32 H new ATOM 0 HB3 PRO A 12 -2.184 2.235 -0.949 1.00 24.32 H new ATOM 0 HG2 PRO A 12 -3.472 -0.242 0.182 1.00 32.13 H new ATOM 0 HG3 PRO A 12 -2.294 0.823 0.924 1.00 32.13 H new ATOM 0 HD2 PRO A 12 -4.947 0.991 1.521 1.00 61.41 H new ATOM 0 HD3 PRO A 12 -3.913 2.406 1.539 1.00 61.41 H new ATOM 173 N ASN A 13 -5.280 -0.241 -1.852 1.00 65.40 N ATOM 174 CA ASN A 13 -5.925 -1.307 -2.611 1.00 4.14 C ATOM 175 C ASN A 13 -6.206 -2.514 -1.721 1.00 64.45 C ATOM 176 O ASN A 13 -7.208 -3.207 -1.895 1.00 43.41 O ATOM 177 CB ASN A 13 -5.047 -1.723 -3.793 1.00 21.23 C ATOM 178 CG ASN A 13 -5.827 -1.810 -5.090 1.00 54.00 C ATOM 179 OD1 ASN A 13 -6.333 -0.806 -5.591 1.00 53.24 O ATOM 180 ND2 ASN A 13 -5.929 -3.014 -5.640 1.00 24.51 N ATOM 0 H ASN A 13 -5.126 -0.458 -0.867 1.00 65.40 H new ATOM 0 HA ASN A 13 -6.874 -0.928 -2.989 1.00 4.14 H new ATOM 0 HB2 ASN A 13 -4.234 -1.006 -3.908 1.00 21.23 H new ATOM 0 HB3 ASN A 13 -4.591 -2.690 -3.581 1.00 21.23 H new ATOM 0 HD21 ASN A 13 -6.443 -3.134 -6.513 1.00 24.51 H new ATOM 0 HD22 ASN A 13 -5.493 -3.819 -5.190 1.00 24.51 H new ATOM 187 N GLY A 14 -5.313 -2.761 -0.767 1.00 41.33 N ATOM 188 CA GLY A 14 -5.483 -3.884 0.135 1.00 23.24 C ATOM 189 C GLY A 14 -5.035 -3.566 1.548 1.00 14.42 C ATOM 190 O GLY A 14 -5.659 -2.758 2.237 1.00 22.14 O ATOM 0 H GLY A 14 -4.475 -2.203 -0.603 1.00 41.33 H new ATOM 0 HA2 GLY A 14 -6.532 -4.180 0.148 1.00 23.24 H new ATOM 0 HA3 GLY A 14 -4.916 -4.736 -0.240 1.00 23.24 H new ATOM 194 N VAL A 15 -3.952 -4.203 1.982 1.00 14.54 N ATOM 195 CA VAL A 15 -3.422 -3.983 3.323 1.00 74.22 C ATOM 196 C VAL A 15 -1.926 -4.272 3.376 1.00 14.12 C ATOM 197 O VAL A 15 -1.511 -5.404 3.619 1.00 21.51 O ATOM 198 CB VAL A 15 -4.141 -4.864 4.362 1.00 75.02 C ATOM 199 CG1 VAL A 15 -5.515 -4.296 4.685 1.00 50.14 C ATOM 200 CG2 VAL A 15 -4.252 -6.296 3.860 1.00 11.04 C ATOM 0 H VAL A 15 -3.425 -4.875 1.425 1.00 14.54 H new ATOM 0 HA VAL A 15 -3.596 -2.934 3.564 1.00 74.22 H new ATOM 0 HB VAL A 15 -3.552 -4.869 5.279 1.00 75.02 H new ATOM 0 HG11 VAL A 15 -6.008 -4.932 5.421 1.00 50.14 H new ATOM 0 HG12 VAL A 15 -5.407 -3.290 5.089 1.00 50.14 H new ATOM 0 HG13 VAL A 15 -6.116 -4.259 3.777 1.00 50.14 H new ATOM 0 HG21 VAL A 15 -4.762 -6.905 4.606 1.00 11.04 H new ATOM 0 HG22 VAL A 15 -4.819 -6.312 2.929 1.00 11.04 H new ATOM 0 HG23 VAL A 15 -3.254 -6.698 3.684 1.00 11.04 H new ATOM 210 N MET A 16 -1.122 -3.239 3.148 1.00 64.20 N ATOM 211 CA MET A 16 0.330 -3.382 3.172 1.00 54.11 C ATOM 212 C MET A 16 1.001 -2.052 3.498 1.00 3.22 C ATOM 213 O MET A 16 0.423 -0.985 3.287 1.00 4.04 O ATOM 214 CB MET A 16 0.834 -3.905 1.826 1.00 43.24 C ATOM 215 CG MET A 16 0.593 -5.392 1.622 1.00 11.31 C ATOM 216 SD MET A 16 1.459 -6.045 0.182 1.00 61.20 S ATOM 217 CE MET A 16 0.926 -4.896 -1.084 1.00 43.40 C ATOM 0 H MET A 16 -1.450 -2.295 2.945 1.00 64.20 H new ATOM 0 HA MET A 16 0.587 -4.099 3.951 1.00 54.11 H new ATOM 0 HB2 MET A 16 0.344 -3.353 1.024 1.00 43.24 H new ATOM 0 HB3 MET A 16 1.902 -3.704 1.744 1.00 43.24 H new ATOM 0 HG2 MET A 16 0.915 -5.934 2.511 1.00 11.31 H new ATOM 0 HG3 MET A 16 -0.476 -5.571 1.510 1.00 11.31 H new ATOM 0 HE1 MET A 16 1.152 -5.308 -2.068 1.00 43.40 H new ATOM 0 HE2 MET A 16 -0.148 -4.732 -0.997 1.00 43.40 H new ATOM 0 HE3 MET A 16 1.449 -3.948 -0.959 1.00 43.40 H new ATOM 227 N HIS A 17 2.224 -2.122 4.014 1.00 65.32 N ATOM 228 CA HIS A 17 2.975 -0.923 4.369 1.00 52.01 C ATOM 229 C HIS A 17 3.480 -0.208 3.119 1.00 32.22 C ATOM 230 O HIS A 17 3.149 -0.591 1.997 1.00 51.03 O ATOM 231 CB HIS A 17 4.152 -1.282 5.276 1.00 70.20 C ATOM 232 CG HIS A 17 3.737 -1.828 6.608 1.00 63.35 C ATOM 233 ND1 HIS A 17 3.058 -3.019 6.754 1.00 72.21 N ATOM 234 CD2 HIS A 17 3.911 -1.340 7.858 1.00 42.12 C ATOM 235 CE1 HIS A 17 2.830 -3.239 8.037 1.00 41.15 C ATOM 236 NE2 HIS A 17 3.338 -2.235 8.728 1.00 44.31 N ATOM 0 H HIS A 17 2.716 -2.997 4.196 1.00 65.32 H new ATOM 0 HA HIS A 17 2.305 -0.251 4.905 1.00 52.01 H new ATOM 0 HB2 HIS A 17 4.779 -2.017 4.771 1.00 70.20 H new ATOM 0 HB3 HIS A 17 4.764 -0.394 5.431 1.00 70.20 H new ATOM 0 HD2 HIS A 17 4.408 -0.418 8.122 1.00 42.12 H new ATOM 0 HE1 HIS A 17 2.316 -4.094 8.450 1.00 41.15 H new ATOM 0 HE2 HIS A 17 3.309 -2.140 9.743 1.00 44.31 H new ATOM 244 N TYR A 18 4.281 0.831 3.322 1.00 44.44 N ATOM 245 CA TYR A 18 4.829 1.602 2.211 1.00 23.44 C ATOM 246 C TYR A 18 5.852 2.619 2.707 1.00 44.23 C ATOM 247 O TYR A 18 6.016 2.817 3.910 1.00 54.41 O ATOM 248 CB TYR A 18 3.707 2.316 1.456 1.00 4.11 C ATOM 249 CG TYR A 18 3.250 3.596 2.119 1.00 22.33 C ATOM 250 CD1 TYR A 18 3.389 4.821 1.479 1.00 74.04 C ATOM 251 CD2 TYR A 18 2.681 3.580 3.387 1.00 60.15 C ATOM 252 CE1 TYR A 18 2.973 5.993 2.081 1.00 61.22 C ATOM 253 CE2 TYR A 18 2.261 4.746 3.996 1.00 43.53 C ATOM 254 CZ TYR A 18 2.410 5.950 3.339 1.00 13.30 C ATOM 255 OH TYR A 18 1.994 7.115 3.943 1.00 21.11 O ATOM 0 H TYR A 18 4.566 1.160 4.245 1.00 44.44 H new ATOM 0 HA TYR A 18 5.330 0.911 1.534 1.00 23.44 H new ATOM 0 HB2 TYR A 18 4.047 2.542 0.445 1.00 4.11 H new ATOM 0 HB3 TYR A 18 2.856 1.641 1.363 1.00 4.11 H new ATOM 0 HD1 TYR A 18 3.830 4.858 0.494 1.00 74.04 H new ATOM 0 HD2 TYR A 18 2.565 2.639 3.905 1.00 60.15 H new ATOM 0 HE1 TYR A 18 3.088 6.937 1.569 1.00 61.22 H new ATOM 0 HE2 TYR A 18 1.819 4.716 4.981 1.00 43.53 H new ATOM 0 HH TYR A 18 1.619 6.910 4.825 1.00 21.11 H new ATOM 265 N GLY A 19 6.540 3.263 1.768 1.00 54.01 N ATOM 266 CA GLY A 19 7.538 4.253 2.127 1.00 22.00 C ATOM 267 C GLY A 19 6.921 5.567 2.564 1.00 61.15 C ATOM 268 O GLY A 19 7.157 6.606 1.947 1.00 32.02 O ATOM 0 H GLY A 19 6.423 3.116 0.765 1.00 54.01 H new ATOM 0 HA2 GLY A 19 8.160 3.862 2.932 1.00 22.00 H new ATOM 0 HA3 GLY A 19 8.194 4.429 1.274 1.00 22.00 H new TER 272 GLY A 19