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 OE1 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 168:sc= 0.747 (180deg=0.707) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.0363 K(o=-0.036,f=-0.57) USER MOD Single : A 16 MET CE :methyl -151:sc= -0.207 (180deg=-1.51!) USER MOD Single : A 17 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-3.1) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.624 0.463 -0.217 1.00 73.14 N ATOM 2 CA GLY A 1 2.498 0.483 -1.376 1.00 13.13 C ATOM 3 C GLY A 1 3.151 -0.860 -1.632 1.00 61.35 C ATOM 4 O GLY A 1 3.053 -1.406 -2.732 1.00 10.05 O ATOM 0 H1 GLY A 1 1.363 1.437 0.038 1.00 73.14 H new ATOM 0 H3 GLY A 1 2.117 0.016 0.582 1.00 73.14 H new ATOM 0 HA2 GLY A 1 1.925 0.778 -2.255 1.00 13.13 H new ATOM 0 HA3 GLY A 1 3.271 1.238 -1.231 1.00 13.13 H new ATOM 8 N SER A 2 3.821 -1.394 -0.617 1.00 24.54 N ATOM 9 CA SER A 2 4.499 -2.680 -0.739 1.00 74.12 C ATOM 10 C SER A 2 4.801 -3.268 0.636 1.00 72.23 C ATOM 11 O SER A 2 4.127 -4.193 1.089 1.00 31.41 O ATOM 12 CB SER A 2 5.795 -2.523 -1.536 1.00 24.33 C ATOM 13 OG SER A 2 6.601 -3.684 -1.432 1.00 23.34 O ATOM 0 H SER A 2 3.909 -0.956 0.300 1.00 24.54 H new ATOM 0 HA SER A 2 3.836 -3.364 -1.269 1.00 74.12 H new ATOM 0 HB2 SER A 2 5.561 -2.332 -2.583 1.00 24.33 H new ATOM 0 HB3 SER A 2 6.348 -1.658 -1.170 1.00 24.33 H new ATOM 0 HG SER A 2 7.423 -3.559 -1.951 1.00 23.34 H new ATOM 19 N ASP A 3 5.819 -2.725 1.294 1.00 53.42 N ATOM 20 CA ASP A 3 6.211 -3.194 2.618 1.00 40.43 C ATOM 21 C ASP A 3 7.210 -2.236 3.260 1.00 53.33 C ATOM 22 O ASP A 3 8.364 -2.592 3.495 1.00 53.53 O ATOM 23 CB ASP A 3 6.816 -4.595 2.527 1.00 20.40 C ATOM 24 CG ASP A 3 6.988 -5.241 3.888 1.00 51.00 C ATOM 25 OD1 ASP A 3 8.140 -5.555 4.255 1.00 73.43 O ATOM 26 OD2 ASP A 3 5.971 -5.431 4.587 1.00 53.03 O ATOM 0 H ASP A 3 6.388 -1.960 0.932 1.00 53.42 H new ATOM 0 HA ASP A 3 5.318 -3.232 3.242 1.00 40.43 H new ATOM 0 HB2 ASP A 3 6.177 -5.224 1.908 1.00 20.40 H new ATOM 0 HB3 ASP A 3 7.785 -4.538 2.030 1.00 20.40 H new ATOM 31 N GLY A 4 6.757 -1.017 3.540 1.00 22.21 N ATOM 32 CA GLY A 4 7.624 -0.026 4.151 1.00 70.41 C ATOM 33 C GLY A 4 7.496 0.003 5.661 1.00 5.41 C ATOM 34 O GLY A 4 6.780 -0.798 6.261 1.00 62.51 O ATOM 0 H GLY A 4 5.806 -0.699 3.355 1.00 22.21 H new ATOM 0 HA2 GLY A 4 8.659 -0.237 3.881 1.00 70.41 H new ATOM 0 HA3 GLY A 4 7.384 0.959 3.750 1.00 70.41 H new ATOM 38 N PRO A 5 8.205 0.946 6.300 1.00 23.22 N ATOM 39 CA PRO A 5 8.185 1.099 7.758 1.00 65.30 C ATOM 40 C PRO A 5 6.847 1.621 8.268 1.00 33.20 C ATOM 41 O PRO A 5 6.501 1.434 9.435 1.00 71.41 O ATOM 42 CB PRO A 5 9.294 2.121 8.023 1.00 71.35 C ATOM 43 CG PRO A 5 9.401 2.900 6.757 1.00 31.41 C ATOM 44 CD PRO A 5 9.080 1.935 5.649 1.00 41.21 C ATOM 0 HA PRO A 5 8.332 0.148 8.269 1.00 65.30 H new ATOM 0 HB2 PRO A 5 9.045 2.766 8.865 1.00 71.35 H new ATOM 0 HB3 PRO A 5 10.236 1.629 8.266 1.00 71.35 H new ATOM 0 HG2 PRO A 5 8.707 3.740 6.756 1.00 31.41 H new ATOM 0 HG3 PRO A 5 10.402 3.314 6.637 1.00 31.41 H new ATOM 0 HD2 PRO A 5 8.578 2.430 4.818 1.00 41.21 H new ATOM 0 HD3 PRO A 5 9.981 1.471 5.247 1.00 41.21 H new ATOM 52 N ILE A 6 6.098 2.275 7.387 1.00 13.20 N ATOM 53 CA ILE A 6 4.796 2.823 7.749 1.00 61.42 C ATOM 54 C ILE A 6 3.673 2.107 7.006 1.00 20.43 C ATOM 55 O ILE A 6 3.869 1.605 5.899 1.00 73.01 O ATOM 56 CB ILE A 6 4.716 4.331 7.447 1.00 30.30 C ATOM 57 CG1 ILE A 6 5.296 4.628 6.063 1.00 61.53 C ATOM 58 CG2 ILE A 6 5.451 5.125 8.517 1.00 71.33 C ATOM 59 CD1 ILE A 6 5.375 6.104 5.744 1.00 14.24 C ATOM 0 H ILE A 6 6.370 2.439 6.418 1.00 13.20 H new ATOM 0 HA ILE A 6 4.676 2.669 8.821 1.00 61.42 H new ATOM 0 HB ILE A 6 3.669 4.633 7.453 1.00 30.30 H new ATOM 0 HG12 ILE A 6 6.295 4.196 5.997 1.00 61.53 H new ATOM 0 HG13 ILE A 6 4.684 4.134 5.308 1.00 61.53 H new ATOM 0 HG21 ILE A 6 5.386 6.189 8.290 1.00 71.33 H new ATOM 0 HG22 ILE A 6 4.997 4.933 9.489 1.00 71.33 H new ATOM 0 HG23 ILE A 6 6.498 4.823 8.540 1.00 71.33 H new ATOM 0 HD11 ILE A 6 5.796 6.239 4.748 1.00 14.24 H new ATOM 0 HD12 ILE A 6 4.375 6.538 5.778 1.00 14.24 H new ATOM 0 HD13 ILE A 6 6.011 6.601 6.477 1.00 14.24 H new ATOM 71 N ILE A 7 2.497 2.065 7.622 1.00 34.45 N ATOM 72 CA ILE A 7 1.341 1.413 7.018 1.00 22.24 C ATOM 73 C ILE A 7 0.592 2.367 6.095 1.00 12.42 C ATOM 74 O ILE A 7 0.520 3.568 6.355 1.00 52.05 O ATOM 75 CB ILE A 7 0.369 0.884 8.090 1.00 64.34 C ATOM 76 CG1 ILE A 7 1.070 -0.141 8.984 1.00 4.10 C ATOM 77 CG2 ILE A 7 -0.859 0.270 7.434 1.00 43.21 C ATOM 78 CD1 ILE A 7 0.460 -0.257 10.363 1.00 1.12 C ATOM 0 H ILE A 7 2.319 2.475 8.539 1.00 34.45 H new ATOM 0 HA ILE A 7 1.721 0.572 6.437 1.00 22.24 H new ATOM 0 HB ILE A 7 0.046 1.720 8.711 1.00 64.34 H new ATOM 0 HG12 ILE A 7 1.039 -1.116 8.498 1.00 4.10 H new ATOM 0 HG13 ILE A 7 2.121 0.133 9.082 1.00 4.10 H new ATOM 0 HG21 ILE A 7 -1.536 -0.099 8.204 1.00 43.21 H new ATOM 0 HG22 ILE A 7 -1.368 1.025 6.835 1.00 43.21 H new ATOM 0 HG23 ILE A 7 -0.554 -0.557 6.792 1.00 43.21 H new ATOM 0 HD11 ILE A 7 1.007 -1.001 10.941 1.00 1.12 H new ATOM 0 HD12 ILE A 7 0.516 0.707 10.868 1.00 1.12 H new ATOM 0 HD13 ILE A 7 -0.583 -0.561 10.275 1.00 1.12 H new ATOM 90 N GLU A 8 0.034 1.824 5.018 1.00 52.13 N ATOM 91 CA GLU A 8 -0.711 2.628 4.056 1.00 15.35 C ATOM 92 C GLU A 8 -2.118 2.925 4.569 1.00 22.35 C ATOM 93 O GLU A 8 -2.995 2.062 4.542 1.00 34.51 O ATOM 94 CB GLU A 8 -0.790 1.909 2.708 1.00 4.22 C ATOM 95 CG GLU A 8 0.506 1.960 1.915 1.00 14.13 C ATOM 96 CD GLU A 8 0.360 1.378 0.523 1.00 64.32 C ATOM 97 OE1 GLU A 8 0.247 0.139 0.407 1.00 13.23 O ATOM 98 OE2 GLU A 8 0.361 2.159 -0.451 1.00 13.31 O ATOM 0 H GLU A 8 0.084 0.831 4.790 1.00 52.13 H new ATOM 0 HA GLU A 8 -0.183 3.572 3.925 1.00 15.35 H new ATOM 0 HB2 GLU A 8 -1.062 0.867 2.877 1.00 4.22 H new ATOM 0 HB3 GLU A 8 -1.588 2.355 2.114 1.00 4.22 H new ATOM 0 HG2 GLU A 8 0.841 2.994 1.839 1.00 14.13 H new ATOM 0 HG3 GLU A 8 1.280 1.413 2.454 1.00 14.13 H new ATOM 105 N PHE A 9 -2.324 4.151 5.038 1.00 52.14 N ATOM 106 CA PHE A 9 -3.623 4.562 5.559 1.00 43.03 C ATOM 107 C PHE A 9 -4.338 5.481 4.573 1.00 74.22 C ATOM 108 O PHE A 9 -4.802 6.561 4.938 1.00 0.30 O ATOM 109 CB PHE A 9 -3.455 5.271 6.904 1.00 20.12 C ATOM 110 CG PHE A 9 -2.301 6.232 6.936 1.00 61.41 C ATOM 111 CD1 PHE A 9 -2.469 7.550 6.543 1.00 25.32 C ATOM 112 CD2 PHE A 9 -1.048 5.816 7.358 1.00 51.33 C ATOM 113 CE1 PHE A 9 -1.409 8.437 6.571 1.00 24.55 C ATOM 114 CE2 PHE A 9 0.015 6.699 7.389 1.00 63.45 C ATOM 115 CZ PHE A 9 -0.165 8.010 6.994 1.00 62.13 C ATOM 0 H PHE A 9 -1.608 4.877 5.068 1.00 52.14 H new ATOM 0 HA PHE A 9 -4.230 3.668 5.701 1.00 43.03 H new ATOM 0 HB2 PHE A 9 -4.373 5.810 7.138 1.00 20.12 H new ATOM 0 HB3 PHE A 9 -3.316 4.523 7.685 1.00 20.12 H new ATOM 0 HD1 PHE A 9 -3.439 7.888 6.211 1.00 25.32 H new ATOM 0 HD2 PHE A 9 -0.901 4.791 7.666 1.00 51.33 H new ATOM 0 HE1 PHE A 9 -1.553 9.462 6.263 1.00 24.55 H new ATOM 0 HE2 PHE A 9 0.986 6.364 7.722 1.00 63.45 H new ATOM 0 HZ PHE A 9 0.665 8.700 7.016 1.00 62.13 H new ATOM 125 N PHE A 10 -4.424 5.044 3.321 1.00 62.52 N ATOM 126 CA PHE A 10 -5.081 5.826 2.281 1.00 51.33 C ATOM 127 C PHE A 10 -5.720 4.915 1.237 1.00 52.44 C ATOM 128 O PHE A 10 -5.642 5.178 0.037 1.00 15.33 O ATOM 129 CB PHE A 10 -4.078 6.766 1.609 1.00 65.33 C ATOM 130 CG PHE A 10 -2.795 6.090 1.215 1.00 1.44 C ATOM 131 CD1 PHE A 10 -1.717 6.060 2.086 1.00 73.32 C ATOM 132 CD2 PHE A 10 -2.667 5.487 -0.025 1.00 65.32 C ATOM 133 CE1 PHE A 10 -0.536 5.439 1.727 1.00 23.21 C ATOM 134 CE2 PHE A 10 -1.488 4.864 -0.389 1.00 64.12 C ATOM 135 CZ PHE A 10 -0.420 4.841 0.487 1.00 15.05 C ATOM 0 H PHE A 10 -4.046 4.152 3.002 1.00 62.52 H new ATOM 0 HA PHE A 10 -5.866 6.419 2.749 1.00 51.33 H new ATOM 0 HB2 PHE A 10 -4.538 7.201 0.722 1.00 65.33 H new ATOM 0 HB3 PHE A 10 -3.853 7.589 2.287 1.00 65.33 H new ATOM 0 HD1 PHE A 10 -1.801 6.527 3.056 1.00 73.32 H new ATOM 0 HD2 PHE A 10 -3.497 5.504 -0.715 1.00 65.32 H new ATOM 0 HE1 PHE A 10 0.296 5.421 2.415 1.00 23.21 H new ATOM 0 HE2 PHE A 10 -1.402 4.395 -1.358 1.00 64.12 H new ATOM 0 HZ PHE A 10 0.503 4.357 0.203 1.00 15.05 H new ATOM 145 N ASN A 11 -6.351 3.843 1.703 1.00 75.33 N ATOM 146 CA ASN A 11 -7.003 2.891 0.810 1.00 54.41 C ATOM 147 C ASN A 11 -6.046 2.429 -0.285 1.00 34.14 C ATOM 148 O ASN A 11 -6.245 2.694 -1.470 1.00 52.13 O ATOM 149 CB ASN A 11 -8.249 3.521 0.182 1.00 64.42 C ATOM 150 CG ASN A 11 -9.135 4.197 1.209 1.00 14.22 C ATOM 151 OD1 ASN A 11 -9.263 5.422 1.225 1.00 32.41 O ATOM 152 ND2 ASN A 11 -9.753 3.401 2.074 1.00 61.32 N ATOM 0 H ASN A 11 -6.425 3.611 2.694 1.00 75.33 H new ATOM 0 HA ASN A 11 -7.300 2.023 1.398 1.00 54.41 H new ATOM 0 HB2 ASN A 11 -7.945 4.251 -0.568 1.00 64.42 H new ATOM 0 HB3 ASN A 11 -8.820 2.751 -0.336 1.00 64.42 H new ATOM 0 HD21 ASN A 11 -10.363 3.799 2.788 1.00 61.32 H new ATOM 0 HD22 ASN A 11 -9.618 2.391 2.024 1.00 61.32 H new ATOM 159 N PRO A 12 -4.982 1.720 0.121 1.00 74.24 N ATOM 160 CA PRO A 12 -3.974 1.204 -0.810 1.00 1.11 C ATOM 161 C PRO A 12 -4.514 0.078 -1.685 1.00 12.13 C ATOM 162 O PRO A 12 -3.893 -0.303 -2.676 1.00 52.41 O ATOM 163 CB PRO A 12 -2.872 0.681 0.115 1.00 33.23 C ATOM 164 CG PRO A 12 -3.570 0.362 1.393 1.00 41.45 C ATOM 165 CD PRO A 12 -4.682 1.366 1.518 1.00 13.42 C ATOM 0 HA PRO A 12 -3.636 1.969 -1.509 1.00 1.11 H new ATOM 0 HB2 PRO A 12 -2.390 -0.202 -0.304 1.00 33.23 H new ATOM 0 HB3 PRO A 12 -2.093 1.429 0.265 1.00 33.23 H new ATOM 0 HG2 PRO A 12 -3.962 -0.655 1.381 1.00 41.45 H new ATOM 0 HG3 PRO A 12 -2.886 0.430 2.239 1.00 41.45 H new ATOM 0 HD2 PRO A 12 -5.551 0.942 2.020 1.00 13.42 H new ATOM 0 HD3 PRO A 12 -4.373 2.237 2.096 1.00 13.42 H new ATOM 173 N ASN A 13 -5.675 -0.450 -1.311 1.00 60.50 N ATOM 174 CA ASN A 13 -6.299 -1.534 -2.062 1.00 42.44 C ATOM 175 C ASN A 13 -5.432 -2.789 -2.028 1.00 52.25 C ATOM 176 O ASN A 13 -4.908 -3.222 -3.054 1.00 2.33 O ATOM 177 CB ASN A 13 -6.539 -1.105 -3.511 1.00 44.14 C ATOM 178 CG ASN A 13 -7.595 -1.950 -4.197 1.00 41.21 C ATOM 179 OD1 ASN A 13 -7.508 -3.178 -4.215 1.00 51.32 O ATOM 180 ND2 ASN A 13 -8.600 -1.294 -4.766 1.00 3.21 N ATOM 0 H ASN A 13 -6.203 -0.145 -0.493 1.00 60.50 H new ATOM 0 HA ASN A 13 -7.256 -1.763 -1.594 1.00 42.44 H new ATOM 0 HB2 ASN A 13 -6.845 -0.059 -3.531 1.00 44.14 H new ATOM 0 HB3 ASN A 13 -5.604 -1.175 -4.067 1.00 44.14 H new ATOM 0 HD21 ASN A 13 -9.340 -1.809 -5.242 1.00 3.21 H new ATOM 0 HD22 ASN A 13 -8.631 -0.275 -4.726 1.00 3.21 H new ATOM 187 N GLY A 14 -5.287 -3.369 -0.841 1.00 61.31 N ATOM 188 CA GLY A 14 -4.484 -4.569 -0.695 1.00 63.23 C ATOM 189 C GLY A 14 -3.946 -4.740 0.712 1.00 41.54 C ATOM 190 O GLY A 14 -3.552 -5.838 1.105 1.00 14.30 O ATOM 0 H GLY A 14 -5.711 -3.029 0.022 1.00 61.31 H new ATOM 0 HA2 GLY A 14 -5.085 -5.439 -0.959 1.00 63.23 H new ATOM 0 HA3 GLY A 14 -3.651 -4.533 -1.397 1.00 63.23 H new ATOM 194 N VAL A 15 -3.927 -3.650 1.472 1.00 2.52 N ATOM 195 CA VAL A 15 -3.432 -3.683 2.843 1.00 14.35 C ATOM 196 C VAL A 15 -1.944 -4.012 2.883 1.00 14.03 C ATOM 197 O VAL A 15 -1.558 -5.165 3.075 1.00 15.44 O ATOM 198 CB VAL A 15 -4.198 -4.715 3.691 1.00 34.54 C ATOM 199 CG1 VAL A 15 -3.829 -4.580 5.161 1.00 64.14 C ATOM 200 CG2 VAL A 15 -5.699 -4.559 3.494 1.00 4.31 C ATOM 0 H VAL A 15 -4.249 -2.733 1.162 1.00 2.52 H new ATOM 0 HA VAL A 15 -3.592 -2.689 3.261 1.00 14.35 H new ATOM 0 HB VAL A 15 -3.913 -5.713 3.360 1.00 34.54 H new ATOM 0 HG11 VAL A 15 -4.381 -5.318 5.744 1.00 64.14 H new ATOM 0 HG12 VAL A 15 -2.759 -4.747 5.284 1.00 64.14 H new ATOM 0 HG13 VAL A 15 -4.083 -3.579 5.509 1.00 64.14 H new ATOM 0 HG21 VAL A 15 -6.224 -5.296 4.101 1.00 4.31 H new ATOM 0 HG22 VAL A 15 -6.003 -3.557 3.796 1.00 4.31 H new ATOM 0 HG23 VAL A 15 -5.946 -4.712 2.443 1.00 4.31 H new ATOM 210 N MET A 16 -1.113 -2.991 2.701 1.00 31.30 N ATOM 211 CA MET A 16 0.334 -3.172 2.718 1.00 31.30 C ATOM 212 C MET A 16 1.039 -1.877 3.107 1.00 3.01 C ATOM 213 O MET A 16 0.550 -0.783 2.825 1.00 52.24 O ATOM 214 CB MET A 16 0.826 -3.643 1.348 1.00 25.33 C ATOM 215 CG MET A 16 0.530 -5.107 1.067 1.00 62.45 C ATOM 216 SD MET A 16 1.577 -5.790 -0.233 1.00 61.30 S ATOM 217 CE MET A 16 2.714 -6.781 0.734 1.00 74.44 C ATOM 0 H MET A 16 -1.416 -2.031 2.540 1.00 31.30 H new ATOM 0 HA MET A 16 0.572 -3.932 3.462 1.00 31.30 H new ATOM 0 HB2 MET A 16 0.361 -3.032 0.574 1.00 25.33 H new ATOM 0 HB3 MET A 16 1.901 -3.479 1.281 1.00 25.33 H new ATOM 0 HG2 MET A 16 0.670 -5.684 1.981 1.00 62.45 H new ATOM 0 HG3 MET A 16 -0.516 -5.214 0.779 1.00 62.45 H new ATOM 0 HE1 MET A 16 3.672 -6.842 0.218 1.00 74.44 H new ATOM 0 HE2 MET A 16 2.857 -6.321 1.712 1.00 74.44 H new ATOM 0 HE3 MET A 16 2.306 -7.784 0.861 1.00 74.44 H new ATOM 227 N HIS A 17 2.191 -2.008 3.757 1.00 3.12 N ATOM 228 CA HIS A 17 2.964 -0.847 4.185 1.00 40.02 C ATOM 229 C HIS A 17 3.522 -0.093 2.982 1.00 50.42 C ATOM 230 O HIS A 17 3.206 -0.411 1.835 1.00 34.44 O ATOM 231 CB HIS A 17 4.106 -1.279 5.105 1.00 1.11 C ATOM 232 CG HIS A 17 3.641 -1.872 6.399 1.00 13.03 C ATOM 233 ND1 HIS A 17 2.939 -3.057 6.475 1.00 4.22 N ATOM 234 CD2 HIS A 17 3.782 -1.438 7.674 1.00 54.45 C ATOM 235 CE1 HIS A 17 2.667 -3.325 7.740 1.00 43.42 C ATOM 236 NE2 HIS A 17 3.168 -2.358 8.488 1.00 51.34 N ATOM 0 H HIS A 17 2.610 -2.906 3.999 1.00 3.12 H new ATOM 0 HA HIS A 17 2.298 -0.180 4.733 1.00 40.02 H new ATOM 0 HB2 HIS A 17 4.726 -2.008 4.583 1.00 1.11 H new ATOM 0 HB3 HIS A 17 4.738 -0.416 5.316 1.00 1.11 H new ATOM 0 HD2 HIS A 17 4.284 -0.536 7.992 1.00 54.45 H new ATOM 0 HE1 HIS A 17 2.127 -4.188 8.101 1.00 43.42 H new ATOM 0 HE2 HIS A 17 3.108 -2.304 9.505 1.00 51.34 H new ATOM 244 N TYR A 18 4.352 0.909 3.251 1.00 64.32 N ATOM 245 CA TYR A 18 4.952 1.710 2.191 1.00 54.44 C ATOM 246 C TYR A 18 5.981 2.682 2.758 1.00 4.35 C ATOM 247 O TYR A 18 6.106 2.833 3.973 1.00 23.21 O ATOM 248 CB TYR A 18 3.870 2.482 1.432 1.00 30.43 C ATOM 249 CG TYR A 18 3.422 3.744 2.134 1.00 74.31 C ATOM 250 CD1 TYR A 18 2.801 3.688 3.376 1.00 3.30 C ATOM 251 CD2 TYR A 18 3.617 4.991 1.555 1.00 42.34 C ATOM 252 CE1 TYR A 18 2.389 4.839 4.021 1.00 63.43 C ATOM 253 CE2 TYR A 18 3.210 6.147 2.192 1.00 31.25 C ATOM 254 CZ TYR A 18 2.596 6.065 3.425 1.00 3.41 C ATOM 255 OH TYR A 18 2.188 7.214 4.063 1.00 13.12 O ATOM 0 H TYR A 18 4.624 1.186 4.194 1.00 64.32 H new ATOM 0 HA TYR A 18 5.459 1.034 1.502 1.00 54.44 H new ATOM 0 HB2 TYR A 18 4.247 2.741 0.442 1.00 30.43 H new ATOM 0 HB3 TYR A 18 3.007 1.832 1.285 1.00 30.43 H new ATOM 0 HD1 TYR A 18 2.638 2.729 3.845 1.00 3.30 H new ATOM 0 HD2 TYR A 18 4.096 5.058 0.589 1.00 42.34 H new ATOM 0 HE1 TYR A 18 1.908 4.778 4.986 1.00 63.43 H new ATOM 0 HE2 TYR A 18 3.371 7.109 1.728 1.00 31.25 H new ATOM 0 HH TYR A 18 2.409 7.992 3.509 1.00 13.12 H new ATOM 265 N GLY A 19 6.718 3.341 1.869 1.00 53.25 N ATOM 266 CA GLY A 19 7.727 4.291 2.298 1.00 1.15 C ATOM 267 C GLY A 19 7.124 5.560 2.868 1.00 61.12 C ATOM 268 O GLY A 19 6.922 6.537 2.147 1.00 65.01 O ATOM 0 H GLY A 19 6.634 3.233 0.858 1.00 53.25 H new ATOM 0 HA2 GLY A 19 8.364 3.825 3.050 1.00 1.15 H new ATOM 0 HA3 GLY A 19 8.366 4.544 1.452 1.00 1.15 H new TER 272 GLY A 19