USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, 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 Single : A 1 GLY N :NH3+ -173:sc= -24.3! (180deg=-25.2!) USER MOD Single : A 2 SER OG : rot 45:sc= 1.25 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.51) USER MOD Single : A 16 MET CE :methyl -168:sc=-0.00104 (180deg=-0.259) USER MOD Single : A 17 HIS : no HD1:sc= -1.32 K(o=-1.3,f=-2.7!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.573 0.307 -0.223 1.00 72.22 N ATOM 2 CA GLY A 1 2.425 0.427 -1.391 1.00 64.35 C ATOM 3 C GLY A 1 3.200 -0.845 -1.677 1.00 55.22 C ATOM 4 O GLY A 1 3.402 -1.210 -2.835 1.00 53.44 O ATOM 0 H1 GLY A 1 0.978 1.156 -0.138 1.00 72.22 H new ATOM 0 H2 GLY A 1 0.967 -0.532 -0.320 1.00 72.22 H new ATOM 0 H3 GLY A 1 2.163 0.211 0.628 1.00 72.22 H new ATOM 0 HA2 GLY A 1 1.814 0.679 -2.258 1.00 64.35 H new ATOM 0 HA3 GLY A 1 3.125 1.250 -1.244 1.00 64.35 H new ATOM 8 N SER A 2 3.636 -1.521 -0.619 1.00 55.21 N ATOM 9 CA SER A 2 4.397 -2.756 -0.762 1.00 20.21 C ATOM 10 C SER A 2 4.756 -3.334 0.604 1.00 74.32 C ATOM 11 O SER A 2 4.142 -4.298 1.063 1.00 51.22 O ATOM 12 CB SER A 2 5.670 -2.505 -1.572 1.00 42.30 C ATOM 13 OG SER A 2 5.463 -2.780 -2.947 1.00 13.24 O ATOM 0 H SER A 2 3.475 -1.234 0.347 1.00 55.21 H new ATOM 0 HA SER A 2 3.775 -3.478 -1.291 1.00 20.21 H new ATOM 0 HB2 SER A 2 5.985 -1.469 -1.449 1.00 42.30 H new ATOM 0 HB3 SER A 2 6.477 -3.131 -1.190 1.00 42.30 H new ATOM 0 HG SER A 2 4.614 -2.385 -3.235 1.00 13.24 H new ATOM 19 N ASP A 3 5.753 -2.739 1.248 1.00 43.24 N ATOM 20 CA ASP A 3 6.194 -3.193 2.561 1.00 4.44 C ATOM 21 C ASP A 3 7.190 -2.210 3.170 1.00 14.50 C ATOM 22 O ASP A 3 8.360 -2.536 3.365 1.00 53.20 O ATOM 23 CB ASP A 3 6.828 -4.581 2.459 1.00 53.01 C ATOM 24 CG ASP A 3 6.728 -5.360 3.756 1.00 71.03 C ATOM 25 OD1 ASP A 3 5.592 -5.619 4.207 1.00 43.12 O ATOM 26 OD2 ASP A 3 7.785 -5.712 4.319 1.00 43.31 O ATOM 0 H ASP A 3 6.272 -1.941 0.882 1.00 43.24 H new ATOM 0 HA ASP A 3 5.320 -3.248 3.211 1.00 4.44 H new ATOM 0 HB2 ASP A 3 6.340 -5.143 1.663 1.00 53.01 H new ATOM 0 HB3 ASP A 3 7.877 -4.479 2.180 1.00 53.01 H new ATOM 31 N GLY A 4 6.716 -1.003 3.467 1.00 31.23 N ATOM 32 CA GLY A 4 7.577 0.009 4.049 1.00 4.33 C ATOM 33 C GLY A 4 7.500 0.036 5.563 1.00 53.31 C ATOM 34 O GLY A 4 6.815 -0.776 6.185 1.00 11.23 O ATOM 0 H GLY A 4 5.751 -0.709 3.315 1.00 31.23 H new ATOM 0 HA2 GLY A 4 8.607 -0.176 3.744 1.00 4.33 H new ATOM 0 HA3 GLY A 4 7.299 0.987 3.657 1.00 4.33 H new ATOM 38 N PRO A 5 8.216 0.988 6.179 1.00 3.02 N ATOM 39 CA PRO A 5 8.243 1.140 7.637 1.00 31.30 C ATOM 40 C PRO A 5 6.915 1.643 8.192 1.00 73.12 C ATOM 41 O PRO A 5 6.616 1.462 9.373 1.00 61.54 O ATOM 42 CB PRO A 5 9.345 2.177 7.866 1.00 62.32 C ATOM 43 CG PRO A 5 9.399 2.958 6.598 1.00 24.23 C ATOM 44 CD PRO A 5 9.055 1.990 5.500 1.00 23.23 C ATOM 0 HA PRO A 5 8.421 0.191 8.142 1.00 31.30 H new ATOM 0 HB2 PRO A 5 9.115 2.818 8.717 1.00 62.32 H new ATOM 0 HB3 PRO A 5 10.301 1.699 8.077 1.00 62.32 H new ATOM 0 HG2 PRO A 5 8.694 3.789 6.621 1.00 24.23 H new ATOM 0 HG3 PRO A 5 10.390 3.386 6.445 1.00 24.23 H new ATOM 0 HD2 PRO A 5 8.518 2.479 4.687 1.00 23.23 H new ATOM 0 HD3 PRO A 5 9.948 1.539 5.067 1.00 23.23 H new ATOM 52 N ILE A 6 6.121 2.275 7.333 1.00 25.32 N ATOM 53 CA ILE A 6 4.824 2.802 7.738 1.00 5.33 C ATOM 54 C ILE A 6 3.688 2.068 7.035 1.00 63.21 C ATOM 55 O ILE A 6 3.868 1.524 5.945 1.00 42.12 O ATOM 56 CB ILE A 6 4.711 4.309 7.438 1.00 73.52 C ATOM 57 CG1 ILE A 6 5.267 4.617 6.046 1.00 24.33 C ATOM 58 CG2 ILE A 6 5.443 5.117 8.498 1.00 21.03 C ATOM 59 CD1 ILE A 6 5.301 6.094 5.722 1.00 33.14 C ATOM 0 H ILE A 6 6.354 2.434 6.353 1.00 25.32 H new ATOM 0 HA ILE A 6 4.742 2.647 8.814 1.00 5.33 H new ATOM 0 HB ILE A 6 3.658 4.591 7.458 1.00 73.52 H new ATOM 0 HG12 ILE A 6 6.277 4.213 5.969 1.00 24.33 H new ATOM 0 HG13 ILE A 6 4.661 4.103 5.300 1.00 24.33 H new ATOM 0 HG21 ILE A 6 5.354 6.180 8.272 1.00 21.03 H new ATOM 0 HG22 ILE A 6 5.005 4.916 9.476 1.00 21.03 H new ATOM 0 HG23 ILE A 6 6.496 4.835 8.508 1.00 21.03 H new ATOM 0 HD11 ILE A 6 5.706 6.238 4.720 1.00 33.14 H new ATOM 0 HD12 ILE A 6 4.290 6.499 5.766 1.00 33.14 H new ATOM 0 HD13 ILE A 6 5.931 6.611 6.446 1.00 33.14 H new ATOM 71 N ILE A 7 2.518 2.057 7.665 1.00 44.42 N ATOM 72 CA ILE A 7 1.352 1.392 7.098 1.00 51.32 C ATOM 73 C ILE A 7 0.576 2.331 6.180 1.00 13.15 C ATOM 74 O ILE A 7 0.477 3.529 6.443 1.00 45.34 O ATOM 75 CB ILE A 7 0.409 0.873 8.199 1.00 11.33 C ATOM 76 CG1 ILE A 7 1.128 -0.157 9.073 1.00 72.03 C ATOM 77 CG2 ILE A 7 -0.845 0.271 7.583 1.00 64.32 C ATOM 78 CD1 ILE A 7 0.564 -0.261 10.472 1.00 32.44 C ATOM 0 H ILE A 7 2.353 2.501 8.568 1.00 44.42 H new ATOM 0 HA ILE A 7 1.722 0.545 6.519 1.00 51.32 H new ATOM 0 HB ILE A 7 0.113 1.712 8.828 1.00 11.33 H new ATOM 0 HG12 ILE A 7 1.069 -1.134 8.593 1.00 72.03 H new ATOM 0 HG13 ILE A 7 2.184 0.105 9.134 1.00 72.03 H new ATOM 0 HG21 ILE A 7 -1.501 -0.091 8.374 1.00 64.32 H new ATOM 0 HG22 ILE A 7 -1.365 1.031 7.000 1.00 64.32 H new ATOM 0 HG23 ILE A 7 -0.569 -0.559 6.933 1.00 64.32 H new ATOM 0 HD11 ILE A 7 1.122 -1.010 11.034 1.00 32.44 H new ATOM 0 HD12 ILE A 7 0.648 0.705 10.971 1.00 32.44 H new ATOM 0 HD13 ILE A 7 -0.485 -0.553 10.421 1.00 32.44 H new ATOM 90 N GLU A 8 0.025 1.777 5.105 1.00 14.00 N ATOM 91 CA GLU A 8 -0.744 2.566 4.149 1.00 33.43 C ATOM 92 C GLU A 8 -2.137 2.873 4.693 1.00 63.21 C ATOM 93 O GLU A 8 -3.010 2.006 4.719 1.00 75.23 O ATOM 94 CB GLU A 8 -0.858 1.823 2.816 1.00 4.41 C ATOM 95 CG GLU A 8 0.446 1.770 2.037 1.00 74.33 C ATOM 96 CD GLU A 8 0.290 1.098 0.686 1.00 24.32 C ATOM 97 OE1 GLU A 8 0.186 1.821 -0.327 1.00 24.41 O ATOM 98 OE2 GLU A 8 0.273 -0.150 0.642 1.00 33.03 O ATOM 0 H GLU A 8 0.096 0.786 4.874 1.00 14.00 H new ATOM 0 HA GLU A 8 -0.219 3.508 3.988 1.00 33.43 H new ATOM 0 HB2 GLU A 8 -1.201 0.806 3.005 1.00 4.41 H new ATOM 0 HB3 GLU A 8 -1.618 2.307 2.203 1.00 4.41 H new ATOM 0 HG2 GLU A 8 0.821 2.783 1.894 1.00 74.33 H new ATOM 0 HG3 GLU A 8 1.193 1.233 2.622 1.00 74.33 H new ATOM 105 N PHE A 9 -2.336 4.113 5.127 1.00 24.00 N ATOM 106 CA PHE A 9 -3.621 4.535 5.672 1.00 44.42 C ATOM 107 C PHE A 9 -4.360 5.435 4.686 1.00 2.51 C ATOM 108 O PHE A 9 -4.833 6.514 5.047 1.00 65.44 O ATOM 109 CB PHE A 9 -3.419 5.270 6.999 1.00 52.43 C ATOM 110 CG PHE A 9 -2.257 6.222 6.986 1.00 12.04 C ATOM 111 CD1 PHE A 9 -2.414 7.522 6.533 1.00 20.20 C ATOM 112 CD2 PHE A 9 -1.008 5.817 7.428 1.00 60.51 C ATOM 113 CE1 PHE A 9 -1.347 8.400 6.521 1.00 41.32 C ATOM 114 CE2 PHE A 9 0.063 6.691 7.418 1.00 34.54 C ATOM 115 CZ PHE A 9 -0.107 7.984 6.963 1.00 23.41 C ATOM 0 H PHE A 9 -1.624 4.843 5.112 1.00 24.00 H new ATOM 0 HA PHE A 9 -4.224 3.644 5.846 1.00 44.42 H new ATOM 0 HB2 PHE A 9 -4.327 5.821 7.242 1.00 52.43 H new ATOM 0 HB3 PHE A 9 -3.269 4.537 7.792 1.00 52.43 H new ATOM 0 HD1 PHE A 9 -3.381 7.853 6.185 1.00 20.20 H new ATOM 0 HD2 PHE A 9 -0.869 4.807 7.784 1.00 60.51 H new ATOM 0 HE1 PHE A 9 -1.483 9.411 6.166 1.00 41.32 H new ATOM 0 HE2 PHE A 9 1.032 6.363 7.766 1.00 34.54 H new ATOM 0 HZ PHE A 9 0.728 8.668 6.953 1.00 23.41 H new ATOM 125 N PHE A 10 -4.455 4.985 3.440 1.00 71.15 N ATOM 126 CA PHE A 10 -5.135 5.749 2.400 1.00 0.12 C ATOM 127 C PHE A 10 -5.860 4.822 1.430 1.00 74.33 C ATOM 128 O PHE A 10 -6.172 5.206 0.303 1.00 33.24 O ATOM 129 CB PHE A 10 -4.133 6.619 1.639 1.00 44.20 C ATOM 130 CG PHE A 10 -2.876 5.891 1.256 1.00 21.24 C ATOM 131 CD1 PHE A 10 -2.748 5.313 0.004 1.00 54.25 C ATOM 132 CD2 PHE A 10 -1.822 5.783 2.150 1.00 54.40 C ATOM 133 CE1 PHE A 10 -1.593 4.643 -0.352 1.00 32.51 C ATOM 134 CE2 PHE A 10 -0.665 5.114 1.800 1.00 2.50 C ATOM 135 CZ PHE A 10 -0.550 4.542 0.548 1.00 15.31 C ATOM 0 H PHE A 10 -4.070 4.095 3.125 1.00 71.15 H new ATOM 0 HA PHE A 10 -5.873 6.392 2.880 1.00 0.12 H new ATOM 0 HB2 PHE A 10 -4.609 7.004 0.737 1.00 44.20 H new ATOM 0 HB3 PHE A 10 -3.872 7.480 2.254 1.00 44.20 H new ATOM 0 HD1 PHE A 10 -3.561 5.387 -0.703 1.00 54.25 H new ATOM 0 HD2 PHE A 10 -1.906 6.227 3.131 1.00 54.40 H new ATOM 0 HE1 PHE A 10 -1.506 4.199 -1.333 1.00 32.51 H new ATOM 0 HE2 PHE A 10 0.149 5.038 2.505 1.00 2.50 H new ATOM 0 HZ PHE A 10 0.353 4.017 0.273 1.00 15.31 H new ATOM 145 N ASN A 11 -6.125 3.598 1.876 1.00 70.01 N ATOM 146 CA ASN A 11 -6.813 2.614 1.047 1.00 4.33 C ATOM 147 C ASN A 11 -6.155 2.504 -0.325 1.00 53.51 C ATOM 148 O ASN A 11 -6.720 2.900 -1.345 1.00 74.41 O ATOM 149 CB ASN A 11 -8.287 2.991 0.890 1.00 33.42 C ATOM 150 CG ASN A 11 -9.159 2.373 1.967 1.00 52.44 C ATOM 151 OD1 ASN A 11 -9.818 1.358 1.741 1.00 53.41 O ATOM 152 ND2 ASN A 11 -9.167 2.986 3.145 1.00 63.31 N ATOM 0 H ASN A 11 -5.874 3.264 2.806 1.00 70.01 H new ATOM 0 HA ASN A 11 -6.744 1.645 1.542 1.00 4.33 H new ATOM 0 HB2 ASN A 11 -8.387 4.076 0.923 1.00 33.42 H new ATOM 0 HB3 ASN A 11 -8.640 2.668 -0.089 1.00 33.42 H new ATOM 0 HD21 ASN A 11 -9.735 2.618 3.908 1.00 63.31 H new ATOM 0 HD22 ASN A 11 -8.605 3.825 3.287 1.00 63.31 H new ATOM 159 N PRO A 12 -4.932 1.954 -0.353 1.00 54.31 N ATOM 160 CA PRO A 12 -4.172 1.778 -1.594 1.00 3.22 C ATOM 161 C PRO A 12 -4.779 0.713 -2.500 1.00 20.42 C ATOM 162 O PRO A 12 -5.010 0.950 -3.685 1.00 3.04 O ATOM 163 CB PRO A 12 -2.790 1.339 -1.103 1.00 62.04 C ATOM 164 CG PRO A 12 -3.041 0.712 0.224 1.00 22.43 C ATOM 165 CD PRO A 12 -4.198 1.461 0.824 1.00 12.13 C ATOM 0 HA PRO A 12 -4.157 2.687 -2.196 1.00 3.22 H new ATOM 0 HB2 PRO A 12 -2.330 0.632 -1.794 1.00 62.04 H new ATOM 0 HB3 PRO A 12 -2.112 2.188 -1.018 1.00 62.04 H new ATOM 0 HG2 PRO A 12 -3.275 -0.347 0.117 1.00 22.43 H new ATOM 0 HG3 PRO A 12 -2.159 0.781 0.861 1.00 22.43 H new ATOM 0 HD2 PRO A 12 -4.819 0.813 1.442 1.00 12.13 H new ATOM 0 HD3 PRO A 12 -3.861 2.280 1.459 1.00 12.13 H new ATOM 173 N ASN A 13 -5.036 -0.462 -1.934 1.00 20.30 N ATOM 174 CA ASN A 13 -5.617 -1.565 -2.692 1.00 2.24 C ATOM 175 C ASN A 13 -5.762 -2.808 -1.819 1.00 13.43 C ATOM 176 O ASN A 13 -5.618 -3.933 -2.294 1.00 21.11 O ATOM 177 CB ASN A 13 -4.751 -1.884 -3.912 1.00 54.24 C ATOM 178 CG ASN A 13 -5.568 -2.006 -5.184 1.00 53.43 C ATOM 179 OD1 ASN A 13 -6.490 -1.224 -5.421 1.00 23.13 O ATOM 180 ND2 ASN A 13 -5.233 -2.990 -6.010 1.00 53.14 N ATOM 0 H ASN A 13 -4.851 -0.675 -0.954 1.00 20.30 H new ATOM 0 HA ASN A 13 -6.608 -1.260 -3.027 1.00 2.24 H new ATOM 0 HB2 ASN A 13 -4.003 -1.102 -4.038 1.00 54.24 H new ATOM 0 HB3 ASN A 13 -4.212 -2.816 -3.738 1.00 54.24 H new ATOM 0 HD21 ASN A 13 -5.747 -3.122 -6.881 1.00 53.14 H new ATOM 0 HD22 ASN A 13 -4.462 -3.614 -5.773 1.00 53.14 H new ATOM 187 N GLY A 14 -6.050 -2.595 -0.538 1.00 40.51 N ATOM 188 CA GLY A 14 -6.211 -3.706 0.381 1.00 61.01 C ATOM 189 C GLY A 14 -5.696 -3.389 1.771 1.00 44.54 C ATOM 190 O GLY A 14 -6.441 -2.903 2.621 1.00 13.04 O ATOM 0 H GLY A 14 -6.175 -1.673 -0.121 1.00 40.51 H new ATOM 0 HA2 GLY A 14 -7.266 -3.974 0.440 1.00 61.01 H new ATOM 0 HA3 GLY A 14 -5.682 -4.576 -0.009 1.00 61.01 H new ATOM 194 N VAL A 15 -4.416 -3.665 2.003 1.00 12.32 N ATOM 195 CA VAL A 15 -3.802 -3.406 3.300 1.00 43.02 C ATOM 196 C VAL A 15 -2.330 -3.803 3.299 1.00 22.15 C ATOM 197 O VAL A 15 -1.996 -4.988 3.308 1.00 12.44 O ATOM 198 CB VAL A 15 -4.527 -4.166 4.426 1.00 21.02 C ATOM 199 CG1 VAL A 15 -4.676 -5.637 4.068 1.00 14.30 C ATOM 200 CG2 VAL A 15 -3.783 -4.002 5.743 1.00 34.52 C ATOM 0 H VAL A 15 -3.785 -4.068 1.310 1.00 12.32 H new ATOM 0 HA VAL A 15 -3.887 -2.335 3.483 1.00 43.02 H new ATOM 0 HB VAL A 15 -5.525 -3.743 4.543 1.00 21.02 H new ATOM 0 HG11 VAL A 15 -5.191 -6.158 4.876 1.00 14.30 H new ATOM 0 HG12 VAL A 15 -5.255 -5.731 3.149 1.00 14.30 H new ATOM 0 HG13 VAL A 15 -3.690 -6.078 3.923 1.00 14.30 H new ATOM 0 HG21 VAL A 15 -4.309 -4.545 6.528 1.00 34.52 H new ATOM 0 HG22 VAL A 15 -2.773 -4.398 5.642 1.00 34.52 H new ATOM 0 HG23 VAL A 15 -3.734 -2.945 6.004 1.00 34.52 H new ATOM 210 N MET A 16 -1.453 -2.804 3.290 1.00 72.34 N ATOM 211 CA MET A 16 -0.016 -3.050 3.290 1.00 43.31 C ATOM 212 C MET A 16 0.748 -1.806 3.733 1.00 1.12 C ATOM 213 O MET A 16 0.151 -0.765 4.012 1.00 64.33 O ATOM 214 CB MET A 16 0.450 -3.479 1.897 1.00 23.35 C ATOM 215 CG MET A 16 0.383 -4.981 1.671 1.00 51.15 C ATOM 216 SD MET A 16 1.405 -5.521 0.287 1.00 50.33 S ATOM 217 CE MET A 16 0.787 -4.466 -1.023 1.00 35.45 C ATOM 0 H MET A 16 -1.712 -1.818 3.283 1.00 72.34 H new ATOM 0 HA MET A 16 0.190 -3.853 3.998 1.00 43.31 H new ATOM 0 HB2 MET A 16 -0.163 -2.979 1.147 1.00 23.35 H new ATOM 0 HB3 MET A 16 1.476 -3.142 1.746 1.00 23.35 H new ATOM 0 HG2 MET A 16 0.704 -5.496 2.577 1.00 51.15 H new ATOM 0 HG3 MET A 16 -0.652 -5.271 1.489 1.00 51.15 H new ATOM 0 HE1 MET A 16 1.162 -4.820 -1.983 1.00 35.45 H new ATOM 0 HE2 MET A 16 -0.303 -4.492 -1.028 1.00 35.45 H new ATOM 0 HE3 MET A 16 1.125 -3.443 -0.856 1.00 35.45 H new ATOM 227 N HIS A 17 2.071 -1.920 3.797 1.00 71.42 N ATOM 228 CA HIS A 17 2.916 -0.804 4.206 1.00 21.42 C ATOM 229 C HIS A 17 3.463 -0.063 2.990 1.00 3.33 C ATOM 230 O HIS A 17 3.159 -0.411 1.849 1.00 34.14 O ATOM 231 CB HIS A 17 4.070 -1.303 5.076 1.00 64.52 C ATOM 232 CG HIS A 17 3.627 -1.893 6.379 1.00 11.34 C ATOM 233 ND1 HIS A 17 2.925 -3.076 6.470 1.00 13.13 N ATOM 234 CD2 HIS A 17 3.791 -1.456 7.650 1.00 41.31 C ATOM 235 CE1 HIS A 17 2.675 -3.340 7.740 1.00 34.42 C ATOM 236 NE2 HIS A 17 3.190 -2.373 8.477 1.00 42.22 N ATOM 0 H HIS A 17 2.581 -2.774 3.571 1.00 71.42 H new ATOM 0 HA HIS A 17 2.306 -0.112 4.787 1.00 21.42 H new ATOM 0 HB2 HIS A 17 4.635 -2.052 4.521 1.00 64.52 H new ATOM 0 HB3 HIS A 17 4.749 -0.474 5.274 1.00 64.52 H new ATOM 0 HD2 HIS A 17 4.300 -0.554 7.956 1.00 41.31 H new ATOM 0 HE1 HIS A 17 2.140 -4.201 8.112 1.00 34.42 H new ATOM 0 HE2 HIS A 17 3.148 -2.316 9.495 1.00 42.22 H new ATOM 244 N TYR A 18 4.271 0.961 3.242 1.00 24.13 N ATOM 245 CA TYR A 18 4.858 1.754 2.169 1.00 63.35 C ATOM 246 C TYR A 18 5.884 2.741 2.718 1.00 75.10 C ATOM 247 O TYR A 18 6.059 2.861 3.930 1.00 42.23 O ATOM 248 CB TYR A 18 3.766 2.506 1.407 1.00 44.55 C ATOM 249 CG TYR A 18 3.276 3.747 2.119 1.00 62.22 C ATOM 250 CD1 TYR A 18 2.717 3.667 3.388 1.00 13.22 C ATOM 251 CD2 TYR A 18 3.372 4.998 1.522 1.00 35.04 C ATOM 252 CE1 TYR A 18 2.267 4.798 4.043 1.00 72.43 C ATOM 253 CE2 TYR A 18 2.926 6.134 2.170 1.00 74.20 C ATOM 254 CZ TYR A 18 2.374 6.029 3.430 1.00 71.53 C ATOM 255 OH TYR A 18 1.927 7.157 4.078 1.00 43.45 O ATOM 0 H TYR A 18 4.534 1.261 4.181 1.00 24.13 H new ATOM 0 HA TYR A 18 5.366 1.074 1.485 1.00 63.35 H new ATOM 0 HB2 TYR A 18 4.147 2.787 0.425 1.00 44.55 H new ATOM 0 HB3 TYR A 18 2.923 1.836 1.241 1.00 44.55 H new ATOM 0 HD1 TYR A 18 2.633 2.705 3.871 1.00 13.22 H new ATOM 0 HD2 TYR A 18 3.802 5.084 0.535 1.00 35.04 H new ATOM 0 HE1 TYR A 18 1.834 4.718 5.029 1.00 72.43 H new ATOM 0 HE2 TYR A 18 3.009 7.099 1.693 1.00 74.20 H new ATOM 0 HH TYR A 18 2.076 7.941 3.510 1.00 43.45 H new ATOM 265 N GLY A 19 6.558 3.447 1.816 1.00 64.03 N ATOM 266 CA GLY A 19 7.558 4.415 2.228 1.00 54.43 C ATOM 267 C GLY A 19 8.971 3.946 1.946 1.00 60.13 C ATOM 268 O GLY A 19 9.192 3.112 1.068 1.00 55.15 O ATOM 0 H GLY A 19 6.430 3.366 0.807 1.00 64.03 H new ATOM 0 HA2 GLY A 19 7.381 5.358 1.710 1.00 54.43 H new ATOM 0 HA3 GLY A 19 7.450 4.612 3.295 1.00 54.43 H new TER 272 GLY A 19