USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, 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 H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 GLU CD :...(NH2R) USER MOD Single : A 1 GLY N :NH3+ -91:sc= -26.7! (180deg=-30.8!) USER MOD Single : A 2 SER OG : rot 26:sc= 0.816 USER MOD Single : A 11 ASN : amide:sc= -0.0165 K(o=-0.017,f=-1.4) USER MOD Single : A 13 ASN : amide:sc=-0.00739 X(o=-0.0074,f=-0.15) USER MOD Single : A 16 MET CE :methyl 150:sc= -0.293 (180deg=-1.13) USER MOD Single : A 17 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-2.8) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 2.812 -1.301 -1.483 1.00 14.33 C ATOM 4 O GLY A 1 2.668 -1.923 -2.535 1.00 42.43 O ATOM 0 H3 GLY A 1 0.364 -0.346 -0.170 1.00 13.00 H new ATOM 0 HA2 GLY A 1 1.384 0.179 -2.074 1.00 45.03 H new ATOM 0 HA3 GLY A 1 2.784 0.825 -1.242 1.00 45.03 H new ATOM 8 N SER A 2 3.607 -1.713 -0.501 1.00 30.41 N ATOM 9 CA SER A 2 4.377 -2.947 -0.608 1.00 41.05 C ATOM 10 C SER A 2 4.776 -3.461 0.772 1.00 53.42 C ATOM 11 O SER A 2 4.193 -4.418 1.282 1.00 2.42 O ATOM 12 CB SER A 2 5.627 -2.720 -1.461 1.00 71.22 C ATOM 13 OG SER A 2 5.323 -2.799 -2.843 1.00 55.30 O ATOM 0 H SER A 2 3.735 -1.211 0.378 1.00 30.41 H new ATOM 0 HA SER A 2 3.749 -3.697 -1.088 1.00 41.05 H new ATOM 0 HB2 SER A 2 6.053 -1.743 -1.235 1.00 71.22 H new ATOM 0 HB3 SER A 2 6.383 -3.463 -1.209 1.00 71.22 H new ATOM 0 HG SER A 2 4.380 -2.572 -2.984 1.00 55.30 H new ATOM 19 N ASP A 3 5.772 -2.818 1.370 1.00 3.50 N ATOM 20 CA ASP A 3 6.249 -3.207 2.692 1.00 65.32 C ATOM 21 C ASP A 3 7.236 -2.180 3.238 1.00 14.33 C ATOM 22 O ASP A 3 8.414 -2.476 3.429 1.00 44.31 O ATOM 23 CB ASP A 3 6.910 -4.586 2.633 1.00 41.51 C ATOM 24 CG ASP A 3 7.357 -5.072 3.997 1.00 4.14 C ATOM 25 OD1 ASP A 3 8.116 -6.062 4.055 1.00 23.23 O ATOM 26 OD2 ASP A 3 6.949 -4.462 5.007 1.00 1.34 O ATOM 0 H ASP A 3 6.265 -2.025 0.960 1.00 3.50 H new ATOM 0 HA ASP A 3 5.391 -3.251 3.362 1.00 65.32 H new ATOM 0 HB2 ASP A 3 6.209 -5.304 2.206 1.00 41.51 H new ATOM 0 HB3 ASP A 3 7.770 -4.545 1.965 1.00 41.51 H new ATOM 31 N GLY A 4 6.744 -0.970 3.488 1.00 43.53 N ATOM 32 CA GLY A 4 7.596 0.084 4.009 1.00 72.15 C ATOM 33 C GLY A 4 7.546 0.175 5.521 1.00 41.02 C ATOM 34 O GLY A 4 6.895 -0.627 6.191 1.00 3.43 O ATOM 0 H GLY A 4 5.771 -0.701 3.339 1.00 43.53 H new ATOM 0 HA2 GLY A 4 8.624 -0.094 3.693 1.00 72.15 H new ATOM 0 HA3 GLY A 4 7.291 1.039 3.580 1.00 72.15 H new ATOM 38 N PRO A 5 8.248 1.171 6.081 1.00 45.11 N ATOM 39 CA PRO A 5 8.299 1.387 7.530 1.00 74.01 C ATOM 40 C PRO A 5 6.968 1.879 8.089 1.00 1.30 C ATOM 41 O PRO A 5 6.695 1.737 9.281 1.00 14.12 O ATOM 42 CB PRO A 5 9.377 2.461 7.691 1.00 12.44 C ATOM 43 CG PRO A 5 9.386 3.187 6.391 1.00 50.44 C ATOM 44 CD PRO A 5 9.047 2.164 5.343 1.00 63.34 C ATOM 0 HA PRO A 5 8.512 0.466 8.073 1.00 74.01 H new ATOM 0 HB2 PRO A 5 9.146 3.133 8.518 1.00 12.44 H new ATOM 0 HB3 PRO A 5 10.350 2.017 7.903 1.00 12.44 H new ATOM 0 HG2 PRO A 5 8.659 3.999 6.393 1.00 50.44 H new ATOM 0 HG3 PRO A 5 10.362 3.633 6.200 1.00 50.44 H new ATOM 0 HD2 PRO A 5 8.482 2.603 4.521 1.00 63.34 H new ATOM 0 HD3 PRO A 5 9.943 1.718 4.912 1.00 63.34 H new ATOM 52 N ILE A 6 6.145 2.458 7.221 1.00 33.23 N ATOM 53 CA ILE A 6 4.842 2.969 7.629 1.00 3.42 C ATOM 54 C ILE A 6 3.713 2.188 6.966 1.00 13.34 C ATOM 55 O ILE A 6 3.875 1.655 5.868 1.00 35.14 O ATOM 56 CB ILE A 6 4.690 4.463 7.284 1.00 65.53 C ATOM 57 CG1 ILE A 6 5.183 4.732 5.860 1.00 24.35 C ATOM 58 CG2 ILE A 6 5.453 5.318 8.285 1.00 74.13 C ATOM 59 CD1 ILE A 6 5.188 6.198 5.490 1.00 53.23 C ATOM 0 H ILE A 6 6.357 2.585 6.231 1.00 33.23 H new ATOM 0 HA ILE A 6 4.779 2.846 8.710 1.00 3.42 H new ATOM 0 HB ILE A 6 3.634 4.729 7.340 1.00 65.53 H new ATOM 0 HG12 ILE A 6 6.192 4.335 5.752 1.00 24.35 H new ATOM 0 HG13 ILE A 6 4.551 4.190 5.157 1.00 24.35 H new ATOM 0 HG21 ILE A 6 5.336 6.371 8.028 1.00 74.13 H new ATOM 0 HG22 ILE A 6 5.060 5.143 9.287 1.00 74.13 H new ATOM 0 HG23 ILE A 6 6.510 5.053 8.258 1.00 74.13 H new ATOM 0 HD11 ILE A 6 5.549 6.314 4.468 1.00 53.23 H new ATOM 0 HD12 ILE A 6 4.176 6.596 5.565 1.00 53.23 H new ATOM 0 HD13 ILE A 6 5.843 6.743 6.170 1.00 53.23 H new ATOM 71 N ILE A 7 2.569 2.127 7.640 1.00 72.14 N ATOM 72 CA ILE A 7 1.411 1.414 7.114 1.00 22.34 C ATOM 73 C ILE A 7 0.576 2.313 6.209 1.00 63.53 C ATOM 74 O ILE A 7 0.428 3.506 6.469 1.00 62.02 O ATOM 75 CB ILE A 7 0.519 0.876 8.249 1.00 70.03 C ATOM 76 CG1 ILE A 7 1.300 -0.114 9.116 1.00 51.32 C ATOM 77 CG2 ILE A 7 -0.727 0.218 7.676 1.00 72.24 C ATOM 78 CD1 ILE A 7 0.742 -0.264 10.514 1.00 54.24 C ATOM 0 H ILE A 7 2.419 2.562 8.550 1.00 72.14 H new ATOM 0 HA ILE A 7 1.794 0.574 6.534 1.00 22.34 H new ATOM 0 HB ILE A 7 0.209 1.713 8.875 1.00 70.03 H new ATOM 0 HG12 ILE A 7 1.302 -1.089 8.628 1.00 51.32 H new ATOM 0 HG13 ILE A 7 2.338 0.212 9.181 1.00 51.32 H new ATOM 0 HG21 ILE A 7 -1.347 -0.157 8.490 1.00 72.24 H new ATOM 0 HG22 ILE A 7 -1.291 0.949 7.097 1.00 72.24 H new ATOM 0 HG23 ILE A 7 -0.437 -0.610 7.030 1.00 72.24 H new ATOM 0 HD11 ILE A 7 1.345 -0.981 11.071 1.00 54.24 H new ATOM 0 HD12 ILE A 7 0.765 0.701 11.020 1.00 54.24 H new ATOM 0 HD13 ILE A 7 -0.287 -0.620 10.459 1.00 54.24 H new ATOM 90 N GLU A 8 0.031 1.730 5.145 1.00 25.32 N ATOM 91 CA GLU A 8 -0.790 2.479 4.201 1.00 21.35 C ATOM 92 C GLU A 8 -2.141 2.831 4.816 1.00 35.45 C ATOM 93 O GLU A 8 -3.052 2.003 4.856 1.00 13.14 O ATOM 94 CB GLU A 8 -0.996 1.671 2.918 1.00 1.50 C ATOM 95 CG GLU A 8 0.241 1.600 2.039 1.00 41.34 C ATOM 96 CD GLU A 8 0.015 0.788 0.778 1.00 12.41 C ATOM 97 OE1 GLU A 8 0.097 -0.456 0.852 1.00 55.21 O ATOM 98 OE2 GLU A 8 -0.244 1.396 -0.282 1.00 5.35 O ATOM 0 H GLU A 8 0.143 0.742 4.916 1.00 25.32 H new ATOM 0 HA GLU A 8 -0.268 3.405 3.959 1.00 21.35 H new ATOM 0 HB2 GLU A 8 -1.303 0.659 3.181 1.00 1.50 H new ATOM 0 HB3 GLU A 8 -1.812 2.113 2.347 1.00 1.50 H new ATOM 0 HG2 GLU A 8 0.547 2.610 1.766 1.00 41.34 H new ATOM 0 HG3 GLU A 8 1.061 1.161 2.607 1.00 41.34 H new ATOM 105 N PHE A 9 -2.264 4.064 5.295 1.00 3.15 N ATOM 106 CA PHE A 9 -3.503 4.526 5.910 1.00 4.32 C ATOM 107 C PHE A 9 -4.211 5.537 5.013 1.00 41.01 C ATOM 108 O PHE A 9 -4.869 6.459 5.496 1.00 44.01 O ATOM 109 CB PHE A 9 -3.216 5.153 7.276 1.00 32.14 C ATOM 110 CG PHE A 9 -2.029 6.072 7.277 1.00 4.40 C ATOM 111 CD1 PHE A 9 -0.841 5.691 7.879 1.00 25.21 C ATOM 112 CD2 PHE A 9 -2.101 7.319 6.676 1.00 65.31 C ATOM 113 CE1 PHE A 9 0.254 6.534 7.881 1.00 4.42 C ATOM 114 CE2 PHE A 9 -1.009 8.166 6.674 1.00 1.34 C ATOM 115 CZ PHE A 9 0.170 7.774 7.279 1.00 54.32 C ATOM 0 H PHE A 9 -1.521 4.762 5.269 1.00 3.15 H new ATOM 0 HA PHE A 9 -4.157 3.664 6.043 1.00 4.32 H new ATOM 0 HB2 PHE A 9 -4.095 5.708 7.604 1.00 32.14 H new ATOM 0 HB3 PHE A 9 -3.051 4.359 8.004 1.00 32.14 H new ATOM 0 HD1 PHE A 9 -0.770 4.723 8.353 1.00 25.21 H new ATOM 0 HD2 PHE A 9 -3.021 7.632 6.204 1.00 65.31 H new ATOM 0 HE1 PHE A 9 1.174 6.223 8.353 1.00 4.42 H new ATOM 0 HE2 PHE A 9 -1.077 9.134 6.200 1.00 1.34 H new ATOM 0 HZ PHE A 9 1.024 8.436 7.281 1.00 54.32 H new ATOM 125 N PHE A 10 -4.071 5.357 3.704 1.00 50.03 N ATOM 126 CA PHE A 10 -4.696 6.253 2.738 1.00 44.42 C ATOM 127 C PHE A 10 -5.630 5.485 1.808 1.00 12.01 C ATOM 128 O PHE A 10 -5.845 5.879 0.663 1.00 60.14 O ATOM 129 CB PHE A 10 -3.627 6.979 1.918 1.00 5.45 C ATOM 130 CG PHE A 10 -2.619 6.056 1.295 1.00 1.15 C ATOM 131 CD1 PHE A 10 -2.886 5.431 0.088 1.00 31.44 C ATOM 132 CD2 PHE A 10 -1.405 5.813 1.917 1.00 2.13 C ATOM 133 CE1 PHE A 10 -1.961 4.581 -0.488 1.00 21.41 C ATOM 134 CE2 PHE A 10 -0.476 4.965 1.346 1.00 64.43 C ATOM 135 CZ PHE A 10 -0.754 4.347 0.142 1.00 35.43 C ATOM 0 H PHE A 10 -3.530 4.599 3.288 1.00 50.03 H new ATOM 0 HA PHE A 10 -5.283 6.987 3.289 1.00 44.42 H new ATOM 0 HB2 PHE A 10 -4.114 7.556 1.132 1.00 5.45 H new ATOM 0 HB3 PHE A 10 -3.108 7.690 2.561 1.00 5.45 H new ATOM 0 HD1 PHE A 10 -3.828 5.610 -0.409 1.00 31.44 H new ATOM 0 HD2 PHE A 10 -1.182 6.292 2.859 1.00 2.13 H new ATOM 0 HE1 PHE A 10 -2.181 4.100 -1.430 1.00 21.41 H new ATOM 0 HE2 PHE A 10 0.467 4.785 1.840 1.00 64.43 H new ATOM 0 HZ PHE A 10 -0.030 3.683 -0.306 1.00 35.43 H new ATOM 145 N ASN A 11 -6.183 4.386 2.311 1.00 62.33 N ATOM 146 CA ASN A 11 -7.094 3.561 1.526 1.00 63.53 C ATOM 147 C ASN A 11 -6.392 2.997 0.293 1.00 13.34 C ATOM 148 O ASN A 11 -6.725 3.326 -0.846 1.00 33.25 O ATOM 149 CB ASN A 11 -8.317 4.376 1.102 1.00 60.01 C ATOM 150 CG ASN A 11 -9.439 3.503 0.575 1.00 54.13 C ATOM 151 OD1 ASN A 11 -9.354 2.275 0.609 1.00 52.42 O ATOM 152 ND2 ASN A 11 -10.499 4.135 0.083 1.00 30.24 N ATOM 0 H ASN A 11 -6.016 4.046 3.258 1.00 62.33 H new ATOM 0 HA ASN A 11 -7.419 2.729 2.150 1.00 63.53 H new ATOM 0 HB2 ASN A 11 -8.679 4.953 1.953 1.00 60.01 H new ATOM 0 HB3 ASN A 11 -8.025 5.091 0.333 1.00 60.01 H new ATOM 0 HD21 ASN A 11 -11.285 3.601 -0.287 1.00 30.24 H new ATOM 0 HD22 ASN A 11 -10.527 5.155 0.075 1.00 30.24 H new ATOM 159 N PRO A 12 -5.398 2.128 0.524 1.00 23.54 N ATOM 160 CA PRO A 12 -4.629 1.499 -0.554 1.00 52.01 C ATOM 161 C PRO A 12 -5.457 0.492 -1.345 1.00 53.44 C ATOM 162 O PRO A 12 -6.673 0.405 -1.176 1.00 64.11 O ATOM 163 CB PRO A 12 -3.492 0.791 0.187 1.00 41.24 C ATOM 164 CG PRO A 12 -4.029 0.539 1.553 1.00 72.41 C ATOM 165 CD PRO A 12 -4.947 1.690 1.856 1.00 11.34 C ATOM 0 HA PRO A 12 -4.288 2.227 -1.290 1.00 52.01 H new ATOM 0 HB2 PRO A 12 -3.216 -0.140 -0.308 1.00 41.24 H new ATOM 0 HB3 PRO A 12 -2.596 1.411 0.222 1.00 41.24 H new ATOM 0 HG2 PRO A 12 -4.566 -0.409 1.593 1.00 72.41 H new ATOM 0 HG3 PRO A 12 -3.223 0.480 2.284 1.00 72.41 H new ATOM 0 HD2 PRO A 12 -5.784 1.382 2.482 1.00 11.34 H new ATOM 0 HD3 PRO A 12 -4.429 2.488 2.387 1.00 11.34 H new ATOM 173 N ASN A 13 -4.791 -0.266 -2.210 1.00 23.03 N ATOM 174 CA ASN A 13 -5.466 -1.267 -3.027 1.00 70.15 C ATOM 175 C ASN A 13 -5.678 -2.558 -2.242 1.00 53.13 C ATOM 176 O ASN A 13 -6.549 -3.362 -2.573 1.00 24.01 O ATOM 177 CB ASN A 13 -4.655 -1.554 -4.293 1.00 22.14 C ATOM 178 CG ASN A 13 -5.493 -1.451 -5.552 1.00 44.45 C ATOM 179 OD1 ASN A 13 -6.180 -0.453 -5.774 1.00 63.42 O ATOM 180 ND2 ASN A 13 -5.439 -2.484 -6.385 1.00 11.11 N ATOM 0 H ASN A 13 -3.784 -0.206 -2.363 1.00 23.03 H new ATOM 0 HA ASN A 13 -6.441 -0.871 -3.310 1.00 70.15 H new ATOM 0 HB2 ASN A 13 -3.823 -0.852 -4.355 1.00 22.14 H new ATOM 0 HB3 ASN A 13 -4.225 -2.553 -4.227 1.00 22.14 H new ATOM 0 HD21 ASN A 13 -5.980 -2.471 -7.249 1.00 11.11 H new ATOM 0 HD22 ASN A 13 -4.856 -3.290 -6.160 1.00 11.11 H new ATOM 187 N GLY A 14 -4.876 -2.749 -1.199 1.00 41.42 N ATOM 188 CA GLY A 14 -4.992 -3.943 -0.383 1.00 1.34 C ATOM 189 C GLY A 14 -4.706 -3.674 1.081 1.00 0.25 C ATOM 190 O GLY A 14 -5.380 -2.860 1.714 1.00 24.40 O ATOM 0 H GLY A 14 -4.148 -2.098 -0.905 1.00 41.42 H new ATOM 0 HA2 GLY A 14 -5.997 -4.353 -0.484 1.00 1.34 H new ATOM 0 HA3 GLY A 14 -4.300 -4.700 -0.752 1.00 1.34 H new ATOM 194 N VAL A 15 -3.705 -4.360 1.623 1.00 24.11 N ATOM 195 CA VAL A 15 -3.331 -4.192 3.022 1.00 12.14 C ATOM 196 C VAL A 15 -1.844 -4.455 3.230 1.00 41.23 C ATOM 197 O VAL A 15 -1.437 -5.577 3.528 1.00 75.42 O ATOM 198 CB VAL A 15 -4.140 -5.132 3.936 1.00 62.00 C ATOM 199 CG1 VAL A 15 -3.708 -4.970 5.385 1.00 23.24 C ATOM 200 CG2 VAL A 15 -5.631 -4.871 3.783 1.00 4.41 C ATOM 0 H VAL A 15 -3.138 -5.038 1.114 1.00 24.11 H new ATOM 0 HA VAL A 15 -3.554 -3.158 3.287 1.00 12.14 H new ATOM 0 HB VAL A 15 -3.942 -6.161 3.636 1.00 62.00 H new ATOM 0 HG11 VAL A 15 -4.290 -5.642 6.016 1.00 23.24 H new ATOM 0 HG12 VAL A 15 -2.649 -5.212 5.478 1.00 23.24 H new ATOM 0 HG13 VAL A 15 -3.874 -3.940 5.701 1.00 23.24 H new ATOM 0 HG21 VAL A 15 -6.187 -5.544 4.436 1.00 4.41 H new ATOM 0 HG22 VAL A 15 -5.849 -3.838 4.055 1.00 4.41 H new ATOM 0 HG23 VAL A 15 -5.926 -5.043 2.748 1.00 4.41 H new ATOM 210 N MET A 16 -1.036 -3.411 3.070 1.00 33.43 N ATOM 211 CA MET A 16 0.407 -3.529 3.242 1.00 60.41 C ATOM 212 C MET A 16 1.028 -2.175 3.568 1.00 23.02 C ATOM 213 O MET A 16 0.376 -1.137 3.449 1.00 24.02 O ATOM 214 CB MET A 16 1.047 -4.106 1.978 1.00 40.14 C ATOM 215 CG MET A 16 1.001 -5.624 1.911 1.00 51.20 C ATOM 216 SD MET A 16 -0.214 -6.230 0.724 1.00 23.44 S ATOM 217 CE MET A 16 0.405 -5.507 -0.793 1.00 32.01 C ATOM 0 H MET A 16 -1.356 -2.475 2.822 1.00 33.43 H new ATOM 0 HA MET A 16 0.594 -4.205 4.076 1.00 60.41 H new ATOM 0 HB2 MET A 16 0.540 -3.697 1.105 1.00 40.14 H new ATOM 0 HB3 MET A 16 2.086 -3.780 1.925 1.00 40.14 H new ATOM 0 HG2 MET A 16 1.987 -6.002 1.641 1.00 51.20 H new ATOM 0 HG3 MET A 16 0.767 -6.021 2.899 1.00 51.20 H new ATOM 0 HE1 MET A 16 0.149 -6.151 -1.634 1.00 32.01 H new ATOM 0 HE2 MET A 16 -0.045 -4.525 -0.938 1.00 32.01 H new ATOM 0 HE3 MET A 16 1.488 -5.404 -0.731 1.00 32.01 H new ATOM 227 N HIS A 17 2.292 -2.192 3.980 1.00 30.33 N ATOM 228 CA HIS A 17 3.001 -0.965 4.323 1.00 0.35 C ATOM 229 C HIS A 17 3.461 -0.233 3.066 1.00 74.11 C ATOM 230 O HIS A 17 3.125 -0.627 1.949 1.00 75.01 O ATOM 231 CB HIS A 17 4.204 -1.278 5.214 1.00 50.51 C ATOM 232 CG HIS A 17 3.829 -1.831 6.554 1.00 22.21 C ATOM 233 ND1 HIS A 17 3.176 -3.035 6.715 1.00 12.33 N ATOM 234 CD2 HIS A 17 4.021 -1.339 7.800 1.00 24.24 C ATOM 235 CE1 HIS A 17 2.981 -3.258 8.003 1.00 72.34 C ATOM 236 NE2 HIS A 17 3.485 -2.245 8.683 1.00 41.53 N ATOM 0 H HIS A 17 2.846 -3.042 4.084 1.00 30.33 H new ATOM 0 HA HIS A 17 2.313 -0.318 4.868 1.00 0.35 H new ATOM 0 HB2 HIS A 17 4.848 -1.993 4.702 1.00 50.51 H new ATOM 0 HB3 HIS A 17 4.787 -0.368 5.356 1.00 50.51 H new ATOM 0 HD2 HIS A 17 4.505 -0.408 8.053 1.00 24.24 H new ATOM 0 HE1 HIS A 17 2.492 -4.123 8.427 1.00 72.34 H new ATOM 0 HE2 HIS A 17 3.478 -2.150 9.699 1.00 41.53 H new ATOM 244 N TYR A 18 4.229 0.833 3.256 1.00 43.44 N ATOM 245 CA TYR A 18 4.732 1.622 2.137 1.00 61.11 C ATOM 246 C TYR A 18 5.744 2.660 2.613 1.00 15.02 C ATOM 247 O TYR A 18 5.927 2.860 3.813 1.00 12.21 O ATOM 248 CB TYR A 18 3.576 2.314 1.414 1.00 51.45 C ATOM 249 CG TYR A 18 3.111 3.584 2.091 1.00 45.02 C ATOM 250 CD1 TYR A 18 3.219 4.814 1.453 1.00 72.10 C ATOM 251 CD2 TYR A 18 2.567 3.554 3.368 1.00 15.14 C ATOM 252 CE1 TYR A 18 2.796 5.977 2.068 1.00 65.30 C ATOM 253 CE2 TYR A 18 2.140 4.712 3.990 1.00 23.44 C ATOM 254 CZ TYR A 18 2.258 5.920 3.336 1.00 15.34 C ATOM 255 OH TYR A 18 1.835 7.076 3.953 1.00 24.32 O ATOM 0 H TYR A 18 4.517 1.171 4.174 1.00 43.44 H new ATOM 0 HA TYR A 18 5.232 0.945 1.444 1.00 61.11 H new ATOM 0 HB2 TYR A 18 3.884 2.547 0.395 1.00 51.45 H new ATOM 0 HB3 TYR A 18 2.737 1.622 1.343 1.00 51.45 H new ATOM 0 HD1 TYR A 18 3.641 4.862 0.460 1.00 72.10 H new ATOM 0 HD2 TYR A 18 2.476 2.610 3.884 1.00 15.14 H new ATOM 0 HE1 TYR A 18 2.886 6.925 1.558 1.00 65.30 H new ATOM 0 HE2 TYR A 18 1.716 4.671 4.983 1.00 23.44 H new ATOM 0 HH TYR A 18 1.481 6.862 4.841 1.00 24.32 H new ATOM 265 N GLY A 19 6.398 3.319 1.662 1.00 41.13 N ATOM 266 CA GLY A 19 7.383 4.329 2.002 1.00 12.32 C ATOM 267 C GLY A 19 6.749 5.611 2.504 1.00 14.14 C ATOM 268 O GLY A 19 6.319 6.450 1.713 1.00 13.20 O ATOM 0 H GLY A 19 6.263 3.172 0.662 1.00 41.13 H new ATOM 0 HA2 GLY A 19 8.054 3.936 2.766 1.00 12.32 H new ATOM 0 HA3 GLY A 19 7.992 4.548 1.125 1.00 12.32 H new TER 272 GLY A 19