USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 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 H1 : A 1 GLY N : A 8 GLU OE2 :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU OE2 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 167:sc= -0.378 (180deg=-0.424) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0184 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-2.5) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.294 -0.188 -0.100 1.00 3.44 N ATOM 2 CA GLY A 1 0.987 -1.536 -0.540 1.00 41.22 C ATOM 3 C GLY A 1 2.224 -2.303 -0.965 1.00 54.44 C ATOM 4 O GLY A 1 2.337 -2.721 -2.117 1.00 70.44 O ATOM 0 H2 GLY A 1 0.415 0.363 -0.031 1.00 3.44 H new ATOM 0 HA2 GLY A 1 0.489 -2.074 0.267 1.00 41.22 H new ATOM 0 HA3 GLY A 1 0.286 -1.492 -1.374 1.00 41.22 H new ATOM 8 N SER A 2 3.154 -2.486 -0.034 1.00 10.21 N ATOM 9 CA SER A 2 4.391 -3.203 -0.320 1.00 2.31 C ATOM 10 C SER A 2 4.986 -3.791 0.956 1.00 13.42 C ATOM 11 O SER A 2 4.762 -4.958 1.278 1.00 13.42 O ATOM 12 CB SER A 2 5.404 -2.269 -0.985 1.00 3.00 C ATOM 13 OG SER A 2 6.695 -2.854 -1.015 1.00 35.44 O ATOM 0 H SER A 2 3.075 -2.148 0.925 1.00 10.21 H new ATOM 0 HA SER A 2 4.159 -4.021 -1.002 1.00 2.31 H new ATOM 0 HB2 SER A 2 5.081 -2.041 -2.001 1.00 3.00 H new ATOM 0 HB3 SER A 2 5.442 -1.324 -0.443 1.00 3.00 H new ATOM 0 HG SER A 2 7.323 -2.238 -1.446 1.00 35.44 H new ATOM 19 N ASP A 3 5.745 -2.974 1.679 1.00 55.24 N ATOM 20 CA ASP A 3 6.371 -3.411 2.921 1.00 65.15 C ATOM 21 C ASP A 3 7.264 -2.315 3.494 1.00 15.43 C ATOM 22 O ASP A 3 8.318 -2.593 4.064 1.00 51.22 O ATOM 23 CB ASP A 3 7.191 -4.681 2.684 1.00 51.42 C ATOM 24 CG ASP A 3 6.843 -5.785 3.662 1.00 30.13 C ATOM 25 OD1 ASP A 3 7.016 -6.970 3.306 1.00 10.24 O ATOM 26 OD2 ASP A 3 6.399 -5.465 4.784 1.00 15.13 O ATOM 0 H ASP A 3 5.941 -2.006 1.426 1.00 55.24 H new ATOM 0 HA ASP A 3 5.582 -3.626 3.641 1.00 65.15 H new ATOM 0 HB2 ASP A 3 7.023 -5.034 1.667 1.00 51.42 H new ATOM 0 HB3 ASP A 3 8.252 -4.446 2.768 1.00 51.42 H new ATOM 31 N GLY A 4 6.833 -1.066 3.339 1.00 71.23 N ATOM 32 CA GLY A 4 7.605 0.053 3.845 1.00 11.34 C ATOM 33 C GLY A 4 7.588 0.131 5.359 1.00 4.11 C ATOM 34 O GLY A 4 6.956 -0.679 6.037 1.00 53.11 O ATOM 0 H GLY A 4 5.963 -0.810 2.872 1.00 71.23 H new ATOM 0 HA2 GLY A 4 8.635 -0.035 3.500 1.00 11.34 H new ATOM 0 HA3 GLY A 4 7.209 0.980 3.432 1.00 11.34 H new ATOM 38 N PRO A 5 8.299 1.125 5.912 1.00 3.02 N ATOM 39 CA PRO A 5 8.381 1.328 7.362 1.00 53.53 C ATOM 40 C PRO A 5 7.061 1.811 7.954 1.00 21.34 C ATOM 41 O PRO A 5 6.811 1.650 9.149 1.00 4.05 O ATOM 42 CB PRO A 5 9.458 2.406 7.509 1.00 62.33 C ATOM 43 CG PRO A 5 9.436 3.143 6.214 1.00 12.14 C ATOM 44 CD PRO A 5 9.078 2.127 5.165 1.00 12.22 C ATOM 0 HA PRO A 5 8.609 0.403 7.891 1.00 53.53 H new ATOM 0 HB2 PRO A 5 9.242 3.070 8.346 1.00 62.33 H new ATOM 0 HB3 PRO A 5 10.437 1.965 7.697 1.00 62.33 H new ATOM 0 HG2 PRO A 5 8.707 3.953 6.238 1.00 12.14 H new ATOM 0 HG3 PRO A 5 10.406 3.594 6.005 1.00 12.14 H new ATOM 0 HD2 PRO A 5 8.494 2.571 4.359 1.00 12.22 H new ATOM 0 HD3 PRO A 5 9.966 1.688 4.711 1.00 12.22 H new ATOM 52 N ILE A 6 6.220 2.401 7.112 1.00 2.20 N ATOM 53 CA ILE A 6 4.926 2.905 7.553 1.00 34.14 C ATOM 54 C ILE A 6 3.784 2.149 6.882 1.00 33.05 C ATOM 55 O ILE A 6 3.943 1.607 5.788 1.00 24.35 O ATOM 56 CB ILE A 6 4.775 4.409 7.256 1.00 24.41 C ATOM 57 CG1 ILE A 6 5.253 4.720 5.836 1.00 0.23 C ATOM 58 CG2 ILE A 6 5.552 5.230 8.274 1.00 21.13 C ATOM 59 CD1 ILE A 6 5.262 6.198 5.512 1.00 20.34 C ATOM 0 H ILE A 6 6.412 2.542 6.120 1.00 2.20 H new ATOM 0 HA ILE A 6 4.878 2.750 8.631 1.00 34.14 H new ATOM 0 HB ILE A 6 3.721 4.676 7.331 1.00 24.41 H new ATOM 0 HG12 ILE A 6 6.259 4.321 5.704 1.00 0.23 H new ATOM 0 HG13 ILE A 6 4.610 4.204 5.123 1.00 0.23 H new ATOM 0 HG21 ILE A 6 5.436 6.291 8.051 1.00 21.13 H new ATOM 0 HG22 ILE A 6 5.170 5.025 9.274 1.00 21.13 H new ATOM 0 HG23 ILE A 6 6.608 4.963 8.227 1.00 21.13 H new ATOM 0 HD11 ILE A 6 5.612 6.344 4.490 1.00 20.34 H new ATOM 0 HD12 ILE A 6 4.253 6.598 5.611 1.00 20.34 H new ATOM 0 HD13 ILE A 6 5.928 6.717 6.201 1.00 20.34 H new ATOM 71 N ILE A 7 2.632 2.119 7.544 1.00 20.13 N ATOM 72 CA ILE A 7 1.462 1.432 7.010 1.00 5.14 C ATOM 73 C ILE A 7 0.643 2.356 6.115 1.00 23.05 C ATOM 74 O ILE A 7 0.529 3.552 6.382 1.00 73.24 O ATOM 75 CB ILE A 7 0.561 0.896 8.138 1.00 12.10 C ATOM 76 CG1 ILE A 7 1.335 -0.090 9.015 1.00 5.52 C ATOM 77 CG2 ILE A 7 -0.679 0.234 7.555 1.00 22.14 C ATOM 78 CD1 ILE A 7 0.788 -0.207 10.421 1.00 42.05 C ATOM 0 H ILE A 7 2.484 2.562 8.451 1.00 20.13 H new ATOM 0 HA ILE A 7 1.830 0.592 6.421 1.00 5.14 H new ATOM 0 HB ILE A 7 0.245 1.734 8.759 1.00 12.10 H new ATOM 0 HG12 ILE A 7 1.318 -1.073 8.544 1.00 5.52 H new ATOM 0 HG13 ILE A 7 2.378 0.222 9.065 1.00 5.52 H new ATOM 0 HG21 ILE A 7 -1.306 -0.140 8.364 1.00 22.14 H new ATOM 0 HG22 ILE A 7 -1.239 0.963 6.969 1.00 22.14 H new ATOM 0 HG23 ILE A 7 -0.381 -0.596 6.914 1.00 22.14 H new ATOM 0 HD11 ILE A 7 1.385 -0.923 10.985 1.00 42.05 H new ATOM 0 HD12 ILE A 7 0.830 0.766 10.910 1.00 42.05 H new ATOM 0 HD13 ILE A 7 -0.246 -0.549 10.382 1.00 42.05 H new ATOM 90 N GLU A 8 0.074 1.792 5.055 1.00 64.14 N ATOM 91 CA GLU A 8 -0.735 2.566 4.121 1.00 34.21 C ATOM 92 C GLU A 8 -2.122 2.837 4.698 1.00 23.14 C ATOM 93 O GLU A 8 -2.987 1.961 4.702 1.00 51.21 O ATOM 94 CB GLU A 8 -0.862 1.827 2.787 1.00 30.12 C ATOM 95 CG GLU A 8 0.426 1.801 1.981 1.00 54.41 C ATOM 96 CD GLU A 8 0.253 1.141 0.627 1.00 50.43 C ATOM 97 OE1 GLU A 8 -0.772 0.456 0.428 1.00 62.30 O ATOM 98 OE2 GLU A 8 1.142 1.310 -0.234 1.00 11.12 O ATOM 0 H GLU A 8 0.158 0.803 4.821 1.00 64.14 H new ATOM 0 HA GLU A 8 -0.236 3.521 3.953 1.00 34.21 H new ATOM 0 HB2 GLU A 8 -1.182 0.803 2.978 1.00 30.12 H new ATOM 0 HB3 GLU A 8 -1.644 2.300 2.192 1.00 30.12 H new ATOM 0 HG2 GLU A 8 0.783 2.821 1.841 1.00 54.41 H new ATOM 0 HG3 GLU A 8 1.193 1.270 2.545 1.00 54.41 H new ATOM 105 N PHE A 9 -2.325 4.056 5.187 1.00 42.13 N ATOM 106 CA PHE A 9 -3.605 4.443 5.768 1.00 3.24 C ATOM 107 C PHE A 9 -4.349 5.410 4.852 1.00 63.24 C ATOM 108 O PHE A 9 -4.932 6.392 5.309 1.00 14.53 O ATOM 109 CB PHE A 9 -3.392 5.086 7.141 1.00 62.24 C ATOM 110 CG PHE A 9 -2.268 6.082 7.168 1.00 21.32 C ATOM 111 CD1 PHE A 9 -2.481 7.397 6.788 1.00 65.11 C ATOM 112 CD2 PHE A 9 -0.998 5.702 7.574 1.00 15.51 C ATOM 113 CE1 PHE A 9 -1.448 8.316 6.812 1.00 15.15 C ATOM 114 CE2 PHE A 9 0.037 6.617 7.601 1.00 2.22 C ATOM 115 CZ PHE A 9 -0.188 7.925 7.219 1.00 43.33 C ATOM 0 H PHE A 9 -1.619 4.793 5.192 1.00 42.13 H new ATOM 0 HA PHE A 9 -4.209 3.543 5.885 1.00 3.24 H new ATOM 0 HB2 PHE A 9 -4.313 5.581 7.448 1.00 62.24 H new ATOM 0 HB3 PHE A 9 -3.191 4.303 7.873 1.00 62.24 H new ATOM 0 HD1 PHE A 9 -3.465 7.708 6.469 1.00 65.11 H new ATOM 0 HD2 PHE A 9 -0.816 4.680 7.872 1.00 15.51 H new ATOM 0 HE1 PHE A 9 -1.627 9.338 6.513 1.00 15.15 H new ATOM 0 HE2 PHE A 9 1.022 6.309 7.921 1.00 2.22 H new ATOM 0 HZ PHE A 9 0.620 8.641 7.239 1.00 43.33 H new ATOM 125 N PHE A 10 -4.323 5.124 3.554 1.00 22.41 N ATOM 126 CA PHE A 10 -4.993 5.967 2.572 1.00 41.54 C ATOM 127 C PHE A 10 -5.867 5.131 1.642 1.00 33.22 C ATOM 128 O PHE A 10 -5.887 5.345 0.431 1.00 4.30 O ATOM 129 CB PHE A 10 -3.964 6.751 1.754 1.00 63.30 C ATOM 130 CG PHE A 10 -2.826 5.906 1.256 1.00 43.31 C ATOM 131 CD1 PHE A 10 -2.914 5.250 0.039 1.00 22.51 C ATOM 132 CD2 PHE A 10 -1.668 5.769 2.005 1.00 51.12 C ATOM 133 CE1 PHE A 10 -1.868 4.472 -0.422 1.00 52.14 C ATOM 134 CE2 PHE A 10 -0.619 4.993 1.548 1.00 12.43 C ATOM 135 CZ PHE A 10 -0.720 4.343 0.334 1.00 41.11 C ATOM 0 H PHE A 10 -3.845 4.314 3.158 1.00 22.41 H new ATOM 0 HA PHE A 10 -5.632 6.668 3.109 1.00 41.54 H new ATOM 0 HB2 PHE A 10 -4.464 7.212 0.902 1.00 63.30 H new ATOM 0 HB3 PHE A 10 -3.565 7.560 2.366 1.00 63.30 H new ATOM 0 HD1 PHE A 10 -3.810 5.347 -0.556 1.00 22.51 H new ATOM 0 HD2 PHE A 10 -1.584 6.274 2.956 1.00 51.12 H new ATOM 0 HE1 PHE A 10 -1.949 3.966 -1.373 1.00 52.14 H new ATOM 0 HE2 PHE A 10 0.279 4.895 2.140 1.00 12.43 H new ATOM 0 HZ PHE A 10 0.098 3.735 -0.024 1.00 41.11 H new ATOM 145 N ASN A 11 -6.589 4.176 2.219 1.00 34.15 N ATOM 146 CA ASN A 11 -7.465 3.305 1.444 1.00 53.44 C ATOM 147 C ASN A 11 -6.717 2.693 0.264 1.00 71.24 C ATOM 148 O ASN A 11 -7.017 2.960 -0.900 1.00 51.51 O ATOM 149 CB ASN A 11 -8.681 4.087 0.941 1.00 43.20 C ATOM 150 CG ASN A 11 -9.663 4.406 2.052 1.00 61.14 C ATOM 151 OD1 ASN A 11 -10.039 3.532 2.833 1.00 65.21 O ATOM 152 ND2 ASN A 11 -10.084 5.663 2.126 1.00 0.11 N ATOM 0 H ASN A 11 -6.585 3.986 3.221 1.00 34.15 H new ATOM 0 HA ASN A 11 -7.803 2.499 2.095 1.00 53.44 H new ATOM 0 HB2 ASN A 11 -8.346 5.015 0.478 1.00 43.20 H new ATOM 0 HB3 ASN A 11 -9.187 3.509 0.168 1.00 43.20 H new ATOM 0 HD21 ASN A 11 -10.746 5.937 2.852 1.00 0.11 H new ATOM 0 HD22 ASN A 11 -9.745 6.354 1.457 1.00 0.11 H new ATOM 159 N PRO A 12 -5.719 1.850 0.569 1.00 74.12 N ATOM 160 CA PRO A 12 -4.908 1.181 -0.452 1.00 72.45 C ATOM 161 C PRO A 12 -5.697 0.125 -1.219 1.00 71.41 C ATOM 162 O PRO A 12 -6.916 0.026 -1.083 1.00 3.44 O ATOM 163 CB PRO A 12 -3.787 0.526 0.358 1.00 4.41 C ATOM 164 CG PRO A 12 -4.365 0.333 1.717 1.00 4.14 C ATOM 165 CD PRO A 12 -5.307 1.485 1.934 1.00 22.24 C ATOM 0 HA PRO A 12 -4.553 1.878 -1.211 1.00 72.45 H new ATOM 0 HB2 PRO A 12 -3.484 -0.424 -0.082 1.00 4.41 H new ATOM 0 HB3 PRO A 12 -2.900 1.159 0.391 1.00 4.41 H new ATOM 0 HG2 PRO A 12 -4.891 -0.619 1.786 1.00 4.14 H new ATOM 0 HG3 PRO A 12 -3.582 0.321 2.476 1.00 4.14 H new ATOM 0 HD2 PRO A 12 -6.160 1.196 2.548 1.00 22.24 H new ATOM 0 HD3 PRO A 12 -4.816 2.316 2.441 1.00 22.24 H new ATOM 173 N ASN A 13 -4.993 -0.664 -2.025 1.00 54.43 N ATOM 174 CA ASN A 13 -5.629 -1.713 -2.814 1.00 41.11 C ATOM 175 C ASN A 13 -5.100 -3.088 -2.417 1.00 0.20 C ATOM 176 O ASN A 13 -5.803 -4.091 -2.530 1.00 65.34 O ATOM 177 CB ASN A 13 -5.390 -1.474 -4.306 1.00 41.43 C ATOM 178 CG ASN A 13 -6.287 -0.387 -4.869 1.00 25.55 C ATOM 179 OD1 ASN A 13 -6.038 0.802 -4.671 1.00 42.05 O ATOM 180 ND2 ASN A 13 -7.337 -0.793 -5.573 1.00 23.21 N ATOM 0 H ASN A 13 -3.983 -0.597 -2.149 1.00 54.43 H new ATOM 0 HA ASN A 13 -6.700 -1.684 -2.615 1.00 41.11 H new ATOM 0 HB2 ASN A 13 -4.347 -1.199 -4.465 1.00 41.43 H new ATOM 0 HB3 ASN A 13 -5.562 -2.402 -4.852 1.00 41.43 H new ATOM 0 HD21 ASN A 13 -7.977 -0.108 -5.976 1.00 23.21 H new ATOM 0 HD22 ASN A 13 -7.504 -1.790 -5.711 1.00 23.21 H new ATOM 187 N GLY A 14 -3.856 -3.125 -1.950 1.00 24.10 N ATOM 188 CA GLY A 14 -3.253 -4.381 -1.543 1.00 35.15 C ATOM 189 C GLY A 14 -3.210 -4.541 -0.036 1.00 21.31 C ATOM 190 O GLY A 14 -3.020 -5.646 0.473 1.00 22.11 O ATOM 0 H GLY A 14 -3.255 -2.308 -1.846 1.00 24.10 H new ATOM 0 HA2 GLY A 14 -3.815 -5.208 -1.977 1.00 35.15 H new ATOM 0 HA3 GLY A 14 -2.240 -4.440 -1.941 1.00 35.15 H new ATOM 194 N VAL A 15 -3.385 -3.435 0.681 1.00 61.53 N ATOM 195 CA VAL A 15 -3.364 -3.458 2.138 1.00 11.24 C ATOM 196 C VAL A 15 -1.990 -3.860 2.662 1.00 10.23 C ATOM 197 O VAL A 15 -1.791 -4.989 3.109 1.00 60.22 O ATOM 198 CB VAL A 15 -4.420 -4.429 2.700 1.00 43.40 C ATOM 199 CG1 VAL A 15 -4.532 -4.281 4.210 1.00 52.54 C ATOM 200 CG2 VAL A 15 -5.766 -4.196 2.031 1.00 12.14 C ATOM 0 H VAL A 15 -3.543 -2.512 0.276 1.00 61.53 H new ATOM 0 HA VAL A 15 -3.596 -2.447 2.473 1.00 11.24 H new ATOM 0 HB VAL A 15 -4.104 -5.449 2.482 1.00 43.40 H new ATOM 0 HG11 VAL A 15 -5.283 -4.975 4.589 1.00 52.54 H new ATOM 0 HG12 VAL A 15 -3.569 -4.502 4.670 1.00 52.54 H new ATOM 0 HG13 VAL A 15 -4.825 -3.260 4.455 1.00 52.54 H new ATOM 0 HG21 VAL A 15 -6.500 -4.890 2.440 1.00 12.14 H new ATOM 0 HG22 VAL A 15 -6.092 -3.172 2.216 1.00 12.14 H new ATOM 0 HG23 VAL A 15 -5.672 -4.358 0.957 1.00 12.14 H new ATOM 210 N MET A 16 -1.045 -2.927 2.605 1.00 61.30 N ATOM 211 CA MET A 16 0.311 -3.184 3.076 1.00 63.23 C ATOM 212 C MET A 16 1.021 -1.881 3.428 1.00 14.41 C ATOM 213 O MET A 16 0.426 -0.804 3.372 1.00 52.23 O ATOM 214 CB MET A 16 1.109 -3.941 2.012 1.00 54.24 C ATOM 215 CG MET A 16 1.316 -5.411 2.338 1.00 1.24 C ATOM 216 SD MET A 16 2.683 -5.682 3.483 1.00 13.30 S ATOM 217 CE MET A 16 3.289 -7.269 2.916 1.00 4.33 C ATOM 0 H MET A 16 -1.193 -1.987 2.238 1.00 61.30 H new ATOM 0 HA MET A 16 0.246 -3.796 3.975 1.00 63.23 H new ATOM 0 HB2 MET A 16 0.593 -3.859 1.056 1.00 54.24 H new ATOM 0 HB3 MET A 16 2.082 -3.464 1.891 1.00 54.24 H new ATOM 0 HG2 MET A 16 0.400 -5.816 2.769 1.00 1.24 H new ATOM 0 HG3 MET A 16 1.505 -5.961 1.416 1.00 1.24 H new ATOM 0 HE1 MET A 16 4.138 -7.574 3.527 1.00 4.33 H new ATOM 0 HE2 MET A 16 2.496 -8.012 3.000 1.00 4.33 H new ATOM 0 HE3 MET A 16 3.602 -7.188 1.875 1.00 4.33 H new ATOM 227 N HIS A 17 2.295 -1.985 3.792 1.00 51.10 N ATOM 228 CA HIS A 17 3.085 -0.813 4.153 1.00 21.43 C ATOM 229 C HIS A 17 3.565 -0.076 2.907 1.00 71.13 C ATOM 230 O HIS A 17 3.250 -0.467 1.782 1.00 22.35 O ATOM 231 CB HIS A 17 4.283 -1.225 5.010 1.00 42.53 C ATOM 232 CG HIS A 17 3.901 -1.790 6.343 1.00 74.13 C ATOM 233 ND1 HIS A 17 3.302 -3.023 6.493 1.00 30.04 N ATOM 234 CD2 HIS A 17 4.036 -1.284 7.591 1.00 63.31 C ATOM 235 CE1 HIS A 17 3.084 -3.250 7.776 1.00 23.55 C ATOM 236 NE2 HIS A 17 3.521 -2.211 8.464 1.00 43.31 N ATOM 0 H HIS A 17 2.802 -2.868 3.845 1.00 51.10 H new ATOM 0 HA HIS A 17 2.450 -0.140 4.729 1.00 21.43 H new ATOM 0 HB2 HIS A 17 4.871 -1.965 4.466 1.00 42.53 H new ATOM 0 HB3 HIS A 17 4.925 -0.358 5.163 1.00 42.53 H new ATOM 0 HD2 HIS A 17 4.468 -0.329 7.852 1.00 63.31 H new ATOM 0 HE1 HIS A 17 2.626 -4.135 8.192 1.00 23.55 H new ATOM 0 HE2 HIS A 17 3.482 -2.113 9.479 1.00 43.31 H new ATOM 244 N TYR A 18 4.327 0.992 3.114 1.00 52.12 N ATOM 245 CA TYR A 18 4.847 1.786 2.007 1.00 62.11 C ATOM 246 C TYR A 18 5.864 2.810 2.502 1.00 61.12 C ATOM 247 O TYR A 18 6.085 2.952 3.704 1.00 73.03 O ATOM 248 CB TYR A 18 3.704 2.496 1.280 1.00 62.05 C ATOM 249 CG TYR A 18 3.215 3.739 1.988 1.00 21.11 C ATOM 250 CD1 TYR A 18 3.264 4.981 1.367 1.00 72.11 C ATOM 251 CD2 TYR A 18 2.705 3.672 3.279 1.00 63.32 C ATOM 252 CE1 TYR A 18 2.819 6.119 2.011 1.00 53.45 C ATOM 253 CE2 TYR A 18 2.257 4.805 3.929 1.00 34.45 C ATOM 254 CZ TYR A 18 2.316 6.026 3.291 1.00 14.14 C ATOM 255 OH TYR A 18 1.871 7.157 3.937 1.00 50.23 O ATOM 0 H TYR A 18 4.598 1.328 4.038 1.00 52.12 H new ATOM 0 HA TYR A 18 5.347 1.111 1.312 1.00 62.11 H new ATOM 0 HB2 TYR A 18 4.035 2.766 0.277 1.00 62.05 H new ATOM 0 HB3 TYR A 18 2.871 1.802 1.165 1.00 62.05 H new ATOM 0 HD1 TYR A 18 3.657 5.058 0.364 1.00 72.11 H new ATOM 0 HD2 TYR A 18 2.658 2.718 3.782 1.00 63.32 H new ATOM 0 HE1 TYR A 18 2.865 7.077 1.514 1.00 53.45 H new ATOM 0 HE2 TYR A 18 1.862 4.735 4.932 1.00 34.45 H new ATOM 0 HH TYR A 18 1.547 6.917 4.830 1.00 50.23 H new ATOM 265 N GLY A 19 6.481 3.523 1.564 1.00 70.40 N ATOM 266 CA GLY A 19 7.467 4.525 1.923 1.00 51.23 C ATOM 267 C GLY A 19 6.863 5.683 2.692 1.00 53.55 C ATOM 268 O GLY A 19 7.349 6.812 2.611 1.00 75.45 O ATOM 0 H GLY A 19 6.315 3.424 0.562 1.00 70.40 H new ATOM 0 HA2 GLY A 19 8.249 4.062 2.525 1.00 51.23 H new ATOM 0 HA3 GLY A 19 7.943 4.903 1.018 1.00 51.23 H new TER 272 GLY A 19