USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, 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 H3 : A 1 GLY N : A 8 GLU OE1 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 177:sc= 0.483 (180deg=0.431) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0728 K(o=-0.073,f=-0.71) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -1.77 K(o=-1.8,f=-2.8) USER MOD Single : A 18 TYR OH : rot 180:sc= -0.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.912 -0.063 0.033 1.00 44.30 N ATOM 2 CA GLY A 1 0.393 -1.197 -0.709 1.00 1.22 C ATOM 3 C GLY A 1 1.484 -2.156 -1.140 1.00 64.15 C ATOM 4 O GLY A 1 1.271 -2.998 -2.013 1.00 10.21 O ATOM 0 H1 GLY A 1 0.134 0.588 0.261 1.00 44.30 H new ATOM 0 H2 GLY A 1 1.353 -0.397 0.914 1.00 44.30 H new ATOM 0 HA2 GLY A 1 -0.332 -1.729 -0.093 1.00 1.22 H new ATOM 0 HA3 GLY A 1 -0.140 -0.838 -1.590 1.00 1.22 H new ATOM 8 N SER A 2 2.658 -2.029 -0.529 1.00 51.35 N ATOM 9 CA SER A 2 3.789 -2.888 -0.860 1.00 11.14 C ATOM 10 C SER A 2 4.544 -3.300 0.400 1.00 31.15 C ATOM 11 O SER A 2 4.433 -4.437 0.860 1.00 11.21 O ATOM 12 CB SER A 2 4.736 -2.172 -1.824 1.00 42.31 C ATOM 13 OG SER A 2 4.095 -1.896 -3.058 1.00 4.15 O ATOM 0 H SER A 2 2.851 -1.340 0.198 1.00 51.35 H new ATOM 0 HA SER A 2 3.403 -3.786 -1.342 1.00 11.14 H new ATOM 0 HB2 SER A 2 5.082 -1.241 -1.374 1.00 42.31 H new ATOM 0 HB3 SER A 2 5.617 -2.789 -1.998 1.00 42.31 H new ATOM 0 HG SER A 2 4.721 -1.437 -3.656 1.00 4.15 H new ATOM 19 N ASP A 3 5.312 -2.368 0.954 1.00 52.02 N ATOM 20 CA ASP A 3 6.085 -2.632 2.161 1.00 23.45 C ATOM 21 C ASP A 3 6.834 -1.382 2.612 1.00 65.14 C ATOM 22 O ASP A 3 7.175 -0.524 1.799 1.00 44.04 O ATOM 23 CB ASP A 3 7.073 -3.775 1.920 1.00 2.21 C ATOM 24 CG ASP A 3 6.941 -4.881 2.948 1.00 23.13 C ATOM 25 OD1 ASP A 3 7.457 -4.711 4.073 1.00 1.21 O ATOM 26 OD2 ASP A 3 6.322 -5.917 2.629 1.00 53.15 O ATOM 0 H ASP A 3 5.415 -1.422 0.586 1.00 52.02 H new ATOM 0 HA ASP A 3 5.391 -2.922 2.950 1.00 23.45 H new ATOM 0 HB2 ASP A 3 6.911 -4.187 0.924 1.00 2.21 H new ATOM 0 HB3 ASP A 3 8.090 -3.383 1.941 1.00 2.21 H new ATOM 31 N GLY A 4 7.087 -1.286 3.914 1.00 53.34 N ATOM 32 CA GLY A 4 7.793 -0.137 4.449 1.00 15.54 C ATOM 33 C GLY A 4 7.643 -0.013 5.953 1.00 70.52 C ATOM 34 O GLY A 4 6.924 -0.782 6.592 1.00 64.54 O ATOM 0 H GLY A 4 6.816 -1.983 4.607 1.00 53.34 H new ATOM 0 HA2 GLY A 4 8.851 -0.215 4.198 1.00 15.54 H new ATOM 0 HA3 GLY A 4 7.418 0.769 3.974 1.00 15.54 H new ATOM 38 N PRO A 5 8.335 0.973 6.541 1.00 2.15 N ATOM 39 CA PRO A 5 8.293 1.217 7.986 1.00 22.34 C ATOM 40 C PRO A 5 6.943 1.758 8.444 1.00 1.10 C ATOM 41 O PRO A 5 6.597 1.672 9.623 1.00 53.15 O ATOM 42 CB PRO A 5 9.390 2.263 8.202 1.00 73.22 C ATOM 43 CG PRO A 5 9.509 2.962 6.892 1.00 71.13 C ATOM 44 CD PRO A 5 9.212 1.927 5.842 1.00 53.33 C ATOM 0 HA PRO A 5 8.440 0.301 8.558 1.00 22.34 H new ATOM 0 HB2 PRO A 5 9.124 2.958 8.999 1.00 73.22 H new ATOM 0 HB3 PRO A 5 10.332 1.796 8.488 1.00 73.22 H new ATOM 0 HG2 PRO A 5 8.808 3.794 6.829 1.00 71.13 H new ATOM 0 HG3 PRO A 5 10.509 3.376 6.760 1.00 71.13 H new ATOM 0 HD2 PRO A 5 8.718 2.365 4.974 1.00 53.33 H new ATOM 0 HD3 PRO A 5 10.122 1.447 5.482 1.00 53.33 H new ATOM 52 N ILE A 6 6.185 2.315 7.505 1.00 22.14 N ATOM 53 CA ILE A 6 4.872 2.869 7.813 1.00 25.51 C ATOM 54 C ILE A 6 3.773 2.127 7.060 1.00 11.04 C ATOM 55 O ILE A 6 4.013 1.551 5.999 1.00 24.11 O ATOM 56 CB ILE A 6 4.797 4.367 7.464 1.00 24.31 C ATOM 57 CG1 ILE A 6 5.459 4.631 6.110 1.00 73.01 C ATOM 58 CG2 ILE A 6 5.458 5.198 8.554 1.00 42.04 C ATOM 59 CD1 ILE A 6 5.544 6.099 5.756 1.00 43.15 C ATOM 0 H ILE A 6 6.457 2.395 6.525 1.00 22.14 H new ATOM 0 HA ILE A 6 4.721 2.747 8.886 1.00 25.51 H new ATOM 0 HB ILE A 6 3.749 4.658 7.398 1.00 24.31 H new ATOM 0 HG12 ILE A 6 6.464 4.208 6.117 1.00 73.01 H new ATOM 0 HG13 ILE A 6 4.900 4.110 5.333 1.00 73.01 H new ATOM 0 HG21 ILE A 6 5.397 6.255 8.293 1.00 42.04 H new ATOM 0 HG22 ILE A 6 4.947 5.028 9.502 1.00 42.04 H new ATOM 0 HG23 ILE A 6 6.504 4.907 8.649 1.00 42.04 H new ATOM 0 HD11 ILE A 6 6.024 6.212 4.784 1.00 43.15 H new ATOM 0 HD12 ILE A 6 4.540 6.522 5.716 1.00 43.15 H new ATOM 0 HD13 ILE A 6 6.129 6.622 6.512 1.00 43.15 H new ATOM 71 N ILE A 7 2.566 2.147 7.616 1.00 41.30 N ATOM 72 CA ILE A 7 1.429 1.479 6.996 1.00 53.45 C ATOM 73 C ILE A 7 0.632 2.445 6.125 1.00 43.14 C ATOM 74 O ILE A 7 0.446 3.608 6.481 1.00 5.00 O ATOM 75 CB ILE A 7 0.491 0.866 8.052 1.00 21.02 C ATOM 76 CG1 ILE A 7 1.237 -0.181 8.882 1.00 63.15 C ATOM 77 CG2 ILE A 7 -0.729 0.249 7.384 1.00 44.32 C ATOM 78 CD1 ILE A 7 0.727 -0.304 10.300 1.00 4.33 C ATOM 0 H ILE A 7 2.351 2.619 8.494 1.00 41.30 H new ATOM 0 HA ILE A 7 1.834 0.681 6.374 1.00 53.45 H new ATOM 0 HB ILE A 7 0.153 1.659 8.720 1.00 21.02 H new ATOM 0 HG12 ILE A 7 1.154 -1.150 8.389 1.00 63.15 H new ATOM 0 HG13 ILE A 7 2.296 0.074 8.907 1.00 63.15 H new ATOM 0 HG21 ILE A 7 -1.382 -0.180 8.144 1.00 44.32 H new ATOM 0 HG22 ILE A 7 -1.270 1.018 6.833 1.00 44.32 H new ATOM 0 HG23 ILE A 7 -0.410 -0.534 6.696 1.00 44.32 H new ATOM 0 HD11 ILE A 7 1.302 -1.064 10.829 1.00 4.33 H new ATOM 0 HD12 ILE A 7 0.836 0.653 10.810 1.00 4.33 H new ATOM 0 HD13 ILE A 7 -0.325 -0.590 10.285 1.00 4.33 H new ATOM 90 N GLU A 8 0.163 1.953 4.982 1.00 12.52 N ATOM 91 CA GLU A 8 -0.615 2.774 4.061 1.00 71.51 C ATOM 92 C GLU A 8 -2.036 2.976 4.580 1.00 42.23 C ATOM 93 O GLU A 8 -2.873 2.078 4.496 1.00 74.22 O ATOM 94 CB GLU A 8 -0.654 2.126 2.675 1.00 30.01 C ATOM 95 CG GLU A 8 0.698 2.088 1.983 1.00 60.21 C ATOM 96 CD GLU A 8 0.614 1.549 0.568 1.00 20.10 C ATOM 97 OE1 GLU A 8 1.678 1.269 -0.024 1.00 32.25 O ATOM 98 OE2 GLU A 8 -0.514 1.408 0.052 1.00 33.43 O ATOM 0 H GLU A 8 0.308 0.992 4.672 1.00 12.52 H new ATOM 0 HA GLU A 8 -0.132 3.748 3.986 1.00 71.51 H new ATOM 0 HB2 GLU A 8 -1.033 1.108 2.769 1.00 30.01 H new ATOM 0 HB3 GLU A 8 -1.359 2.672 2.048 1.00 30.01 H new ATOM 0 HG2 GLU A 8 1.119 3.093 1.961 1.00 60.21 H new ATOM 0 HG3 GLU A 8 1.382 1.469 2.564 1.00 60.21 H new ATOM 105 N PHE A 9 -2.300 4.163 5.117 1.00 65.22 N ATOM 106 CA PHE A 9 -3.618 4.484 5.651 1.00 2.11 C ATOM 107 C PHE A 9 -4.351 5.462 4.738 1.00 75.44 C ATOM 108 O PHE A 9 -4.981 6.412 5.204 1.00 64.32 O ATOM 109 CB PHE A 9 -3.491 5.078 7.056 1.00 53.04 C ATOM 110 CG PHE A 9 -2.386 6.087 7.183 1.00 62.15 C ATOM 111 CD1 PHE A 9 -2.585 7.404 6.802 1.00 11.24 C ATOM 112 CD2 PHE A 9 -1.147 5.718 7.681 1.00 20.54 C ATOM 113 CE1 PHE A 9 -1.570 8.335 6.918 1.00 11.23 C ATOM 114 CE2 PHE A 9 -0.128 6.644 7.800 1.00 54.11 C ATOM 115 CZ PHE A 9 -0.340 7.954 7.417 1.00 43.23 C ATOM 0 H PHE A 9 -1.619 4.918 5.194 1.00 65.22 H new ATOM 0 HA PHE A 9 -4.196 3.561 5.704 1.00 2.11 H new ATOM 0 HB2 PHE A 9 -4.435 5.549 7.329 1.00 53.04 H new ATOM 0 HB3 PHE A 9 -3.319 4.271 7.769 1.00 53.04 H new ATOM 0 HD1 PHE A 9 -3.545 7.707 6.410 1.00 11.24 H new ATOM 0 HD2 PHE A 9 -0.975 4.694 7.980 1.00 20.54 H new ATOM 0 HE1 PHE A 9 -1.739 9.359 6.619 1.00 11.23 H new ATOM 0 HE2 PHE A 9 0.833 6.344 8.192 1.00 54.11 H new ATOM 0 HZ PHE A 9 0.455 8.679 7.508 1.00 43.23 H new ATOM 125 N PHE A 10 -4.265 5.222 3.433 1.00 33.44 N ATOM 126 CA PHE A 10 -4.919 6.081 2.453 1.00 31.21 C ATOM 127 C PHE A 10 -5.768 5.258 1.489 1.00 35.40 C ATOM 128 O PHE A 10 -6.023 5.673 0.360 1.00 53.44 O ATOM 129 CB PHE A 10 -3.877 6.885 1.673 1.00 12.42 C ATOM 130 CG PHE A 10 -2.708 6.063 1.211 1.00 52.31 C ATOM 131 CD1 PHE A 10 -1.599 5.893 2.024 1.00 74.21 C ATOM 132 CD2 PHE A 10 -2.718 5.462 -0.037 1.00 71.43 C ATOM 133 CE1 PHE A 10 -0.522 5.137 1.602 1.00 72.43 C ATOM 134 CE2 PHE A 10 -1.644 4.704 -0.465 1.00 10.13 C ATOM 135 CZ PHE A 10 -0.544 4.542 0.355 1.00 12.42 C ATOM 0 H PHE A 10 -3.749 4.440 3.030 1.00 33.44 H new ATOM 0 HA PHE A 10 -5.573 6.769 2.989 1.00 31.21 H new ATOM 0 HB2 PHE A 10 -4.356 7.341 0.806 1.00 12.42 H new ATOM 0 HB3 PHE A 10 -3.513 7.699 2.301 1.00 12.42 H new ATOM 0 HD1 PHE A 10 -1.576 6.357 2.999 1.00 74.21 H new ATOM 0 HD2 PHE A 10 -3.574 5.587 -0.683 1.00 71.43 H new ATOM 0 HE1 PHE A 10 0.336 5.011 2.246 1.00 72.43 H new ATOM 0 HE2 PHE A 10 -1.665 4.239 -1.440 1.00 10.13 H new ATOM 0 HZ PHE A 10 0.297 3.952 0.022 1.00 12.42 H new ATOM 145 N ASN A 11 -6.203 4.087 1.944 1.00 20.03 N ATOM 146 CA ASN A 11 -7.023 3.204 1.123 1.00 63.15 C ATOM 147 C ASN A 11 -6.393 3.001 -0.252 1.00 72.33 C ATOM 148 O ASN A 11 -6.927 3.429 -1.276 1.00 65.31 O ATOM 149 CB ASN A 11 -8.433 3.778 0.970 1.00 22.14 C ATOM 150 CG ASN A 11 -9.470 2.702 0.712 1.00 50.21 C ATOM 151 OD1 ASN A 11 -9.450 1.642 1.337 1.00 63.43 O ATOM 152 ND2 ASN A 11 -10.384 2.972 -0.213 1.00 64.34 N ATOM 0 H ASN A 11 -6.001 3.728 2.877 1.00 20.03 H new ATOM 0 HA ASN A 11 -7.084 2.237 1.623 1.00 63.15 H new ATOM 0 HB2 ASN A 11 -8.699 4.326 1.874 1.00 22.14 H new ATOM 0 HB3 ASN A 11 -8.444 4.494 0.148 1.00 22.14 H new ATOM 0 HD21 ASN A 11 -11.108 2.287 -0.430 1.00 64.34 H new ATOM 0 HD22 ASN A 11 -10.362 3.864 -0.706 1.00 64.34 H new ATOM 159 N PRO A 12 -5.231 2.331 -0.278 1.00 13.00 N ATOM 160 CA PRO A 12 -4.504 2.054 -1.520 1.00 54.45 C ATOM 161 C PRO A 12 -5.223 1.036 -2.398 1.00 74.23 C ATOM 162 O PRO A 12 -5.427 1.263 -3.590 1.00 44.31 O ATOM 163 CB PRO A 12 -3.168 1.490 -1.032 1.00 11.25 C ATOM 164 CG PRO A 12 -3.467 0.919 0.311 1.00 22.34 C ATOM 165 CD PRO A 12 -4.538 1.792 0.904 1.00 31.10 C ATOM 0 HA PRO A 12 -4.405 2.945 -2.141 1.00 54.45 H new ATOM 0 HB2 PRO A 12 -2.788 0.727 -1.711 1.00 11.25 H new ATOM 0 HB3 PRO A 12 -2.408 2.269 -0.971 1.00 11.25 H new ATOM 0 HG2 PRO A 12 -3.806 -0.114 0.229 1.00 22.34 H new ATOM 0 HG3 PRO A 12 -2.576 0.913 0.939 1.00 22.34 H new ATOM 0 HD2 PRO A 12 -5.214 1.222 1.541 1.00 31.10 H new ATOM 0 HD3 PRO A 12 -4.115 2.586 1.519 1.00 31.10 H new ATOM 173 N ASN A 13 -5.607 -0.088 -1.801 1.00 4.24 N ATOM 174 CA ASN A 13 -6.303 -1.142 -2.529 1.00 55.31 C ATOM 175 C ASN A 13 -6.592 -2.332 -1.620 1.00 22.43 C ATOM 176 O ASN A 13 -7.724 -2.808 -1.543 1.00 25.51 O ATOM 177 CB ASN A 13 -5.473 -1.594 -3.732 1.00 51.30 C ATOM 178 CG ASN A 13 -5.942 -2.923 -4.291 1.00 65.32 C ATOM 179 OD1 ASN A 13 -7.136 -3.133 -4.505 1.00 64.22 O ATOM 180 ND2 ASN A 13 -5.000 -3.829 -4.530 1.00 73.02 N ATOM 0 H ASN A 13 -5.448 -0.292 -0.814 1.00 4.24 H new ATOM 0 HA ASN A 13 -7.252 -0.739 -2.882 1.00 55.31 H new ATOM 0 HB2 ASN A 13 -5.527 -0.835 -4.513 1.00 51.30 H new ATOM 0 HB3 ASN A 13 -4.427 -1.675 -3.438 1.00 51.30 H new ATOM 0 HD21 ASN A 13 -5.255 -4.742 -4.906 1.00 73.02 H new ATOM 0 HD22 ASN A 13 -4.022 -3.611 -4.337 1.00 73.02 H new ATOM 187 N GLY A 14 -5.559 -2.808 -0.931 1.00 65.43 N ATOM 188 CA GLY A 14 -5.721 -3.939 -0.036 1.00 12.21 C ATOM 189 C GLY A 14 -5.277 -3.626 1.379 1.00 22.21 C ATOM 190 O GLY A 14 -6.072 -3.170 2.201 1.00 43.21 O ATOM 0 H GLY A 14 -4.613 -2.430 -0.977 1.00 65.43 H new ATOM 0 HA2 GLY A 14 -6.767 -4.244 -0.026 1.00 12.21 H new ATOM 0 HA3 GLY A 14 -5.146 -4.784 -0.415 1.00 12.21 H new ATOM 194 N VAL A 15 -4.003 -3.874 1.666 1.00 44.21 N ATOM 195 CA VAL A 15 -3.453 -3.616 2.992 1.00 74.42 C ATOM 196 C VAL A 15 -1.972 -3.969 3.051 1.00 65.42 C ATOM 197 O VAL A 15 -1.603 -5.143 3.065 1.00 60.40 O ATOM 198 CB VAL A 15 -4.204 -4.415 4.075 1.00 44.44 C ATOM 199 CG1 VAL A 15 -4.305 -5.881 3.683 1.00 3.04 C ATOM 200 CG2 VAL A 15 -3.515 -4.260 5.422 1.00 34.15 C ATOM 0 H VAL A 15 -3.332 -4.253 0.998 1.00 44.21 H new ATOM 0 HA VAL A 15 -3.577 -2.550 3.185 1.00 74.42 H new ATOM 0 HB VAL A 15 -5.215 -4.017 4.162 1.00 44.44 H new ATOM 0 HG11 VAL A 15 -4.838 -6.429 4.460 1.00 3.04 H new ATOM 0 HG12 VAL A 15 -4.845 -5.969 2.740 1.00 3.04 H new ATOM 0 HG13 VAL A 15 -3.304 -6.297 3.568 1.00 3.04 H new ATOM 0 HG21 VAL A 15 -4.058 -4.830 6.176 1.00 34.15 H new ATOM 0 HG22 VAL A 15 -2.493 -4.631 5.353 1.00 34.15 H new ATOM 0 HG23 VAL A 15 -3.500 -3.207 5.704 1.00 34.15 H new ATOM 210 N MET A 16 -1.126 -2.945 3.086 1.00 42.23 N ATOM 211 CA MET A 16 0.317 -3.147 3.145 1.00 22.21 C ATOM 212 C MET A 16 1.020 -1.899 3.668 1.00 2.34 C ATOM 213 O MET A 16 0.373 -0.921 4.044 1.00 54.35 O ATOM 214 CB MET A 16 0.860 -3.510 1.762 1.00 62.53 C ATOM 215 CG MET A 16 1.282 -4.966 1.637 1.00 14.41 C ATOM 216 SD MET A 16 1.565 -5.463 -0.073 1.00 15.12 S ATOM 217 CE MET A 16 0.100 -6.446 -0.386 1.00 44.22 C ATOM 0 H MET A 16 -1.415 -1.967 3.075 1.00 42.23 H new ATOM 0 HA MET A 16 0.515 -3.969 3.833 1.00 22.21 H new ATOM 0 HB2 MET A 16 0.097 -3.296 1.014 1.00 62.53 H new ATOM 0 HB3 MET A 16 1.715 -2.872 1.537 1.00 62.53 H new ATOM 0 HG2 MET A 16 2.193 -5.127 2.214 1.00 14.41 H new ATOM 0 HG3 MET A 16 0.512 -5.602 2.073 1.00 14.41 H new ATOM 0 HE1 MET A 16 0.128 -6.826 -1.407 1.00 44.22 H new ATOM 0 HE2 MET A 16 0.068 -7.283 0.312 1.00 44.22 H new ATOM 0 HE3 MET A 16 -0.788 -5.828 -0.253 1.00 44.22 H new ATOM 227 N HIS A 17 2.349 -1.939 3.691 1.00 13.42 N ATOM 228 CA HIS A 17 3.139 -0.810 4.169 1.00 44.45 C ATOM 229 C HIS A 17 3.724 -0.023 2.999 1.00 12.34 C ATOM 230 O HIS A 17 3.435 -0.311 1.838 1.00 62.42 O ATOM 231 CB HIS A 17 4.264 -1.297 5.083 1.00 74.52 C ATOM 232 CG HIS A 17 3.774 -1.919 6.355 1.00 42.42 C ATOM 233 ND1 HIS A 17 3.064 -3.100 6.391 1.00 62.12 N ATOM 234 CD2 HIS A 17 3.898 -1.516 7.641 1.00 33.22 C ATOM 235 CE1 HIS A 17 2.771 -3.397 7.644 1.00 14.32 C ATOM 236 NE2 HIS A 17 3.265 -2.452 8.423 1.00 45.41 N ATOM 0 H HIS A 17 2.901 -2.740 3.384 1.00 13.42 H new ATOM 0 HA HIS A 17 2.480 -0.152 4.735 1.00 44.45 H new ATOM 0 HB2 HIS A 17 4.871 -2.024 4.543 1.00 74.52 H new ATOM 0 HB3 HIS A 17 4.914 -0.456 5.326 1.00 74.52 H new ATOM 0 HD2 HIS A 17 4.401 -0.625 7.988 1.00 33.22 H new ATOM 0 HE1 HIS A 17 2.221 -4.265 7.975 1.00 14.32 H new ATOM 0 HE2 HIS A 17 3.189 -2.422 9.440 1.00 45.41 H new ATOM 244 N TYR A 18 4.545 0.972 3.314 1.00 5.34 N ATOM 245 CA TYR A 18 5.168 1.803 2.290 1.00 32.03 C ATOM 246 C TYR A 18 6.255 2.687 2.893 1.00 43.33 C ATOM 247 O TYR A 18 6.388 2.784 4.112 1.00 51.41 O ATOM 248 CB TYR A 18 4.115 2.670 1.598 1.00 10.20 C ATOM 249 CG TYR A 18 3.698 3.878 2.407 1.00 64.13 C ATOM 250 CD1 TYR A 18 4.021 5.163 1.989 1.00 43.23 C ATOM 251 CD2 TYR A 18 2.983 3.734 3.589 1.00 40.10 C ATOM 252 CE1 TYR A 18 3.643 6.270 2.725 1.00 64.35 C ATOM 253 CE2 TYR A 18 2.600 4.835 4.330 1.00 32.14 C ATOM 254 CZ TYR A 18 2.932 6.100 3.894 1.00 5.43 C ATOM 255 OH TYR A 18 2.554 7.199 4.631 1.00 52.43 O ATOM 0 H TYR A 18 4.795 1.223 4.270 1.00 5.34 H new ATOM 0 HA TYR A 18 5.628 1.144 1.553 1.00 32.03 H new ATOM 0 HB2 TYR A 18 4.506 3.004 0.637 1.00 10.20 H new ATOM 0 HB3 TYR A 18 3.235 2.061 1.390 1.00 10.20 H new ATOM 0 HD1 TYR A 18 4.577 5.299 1.073 1.00 43.23 H new ATOM 0 HD2 TYR A 18 2.722 2.745 3.935 1.00 40.10 H new ATOM 0 HE1 TYR A 18 3.903 7.262 2.387 1.00 64.35 H new ATOM 0 HE2 TYR A 18 2.043 4.705 5.246 1.00 32.14 H new ATOM 0 HH TYR A 18 2.060 6.906 5.425 1.00 52.43 H new ATOM 265 N GLY A 19 7.032 3.332 2.027 1.00 30.20 N ATOM 266 CA GLY A 19 8.098 4.201 2.491 1.00 71.42 C ATOM 267 C GLY A 19 9.472 3.594 2.283 1.00 14.33 C ATOM 268 O GLY A 19 9.733 2.971 1.255 1.00 63.22 O ATOM 0 H GLY A 19 6.942 3.268 1.013 1.00 30.20 H new ATOM 0 HA2 GLY A 19 8.041 5.154 1.964 1.00 71.42 H new ATOM 0 HA3 GLY A 19 7.954 4.413 3.550 1.00 71.42 H new TER 272 GLY A 19