USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 284 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 Set 1.1: A 4 ASN : amide:sc= 0.22 K(o=0.22,f=-2.7!) USER MOD Set 1.2: A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 144:sc= -0.184 (180deg=-0.844) USER MOD Single : A 1 MET N :NH3+ 165:sc= -0.0393 (180deg=-0.336) USER MOD Single : A 11 ASN : amide:sc= -6.52! K(o=-6.5!,f=-3.8) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 149:sc= 0.738 USER MOD Single : A 22 MET CE :methyl -158:sc= -0.259 (180deg=-1.09) USER MOD Single : A 28 SER OG : rot 20:sc= 0.569 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -3.59! C(o=-3.6!,f=-6.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.929 10.676 -9.086 1.00 0.00 N ATOM 2 CA MET A 1 -14.129 11.468 -8.116 1.00 0.00 C ATOM 3 C MET A 1 -13.103 10.593 -7.402 1.00 0.00 C ATOM 4 O MET A 1 -13.413 9.482 -6.970 1.00 0.00 O ATOM 5 CB MET A 1 -15.082 12.099 -7.098 1.00 0.00 C ATOM 6 CG MET A 1 -15.894 11.082 -6.314 1.00 0.00 C ATOM 7 SD MET A 1 -17.009 11.853 -5.124 1.00 0.00 S ATOM 8 CE MET A 1 -18.029 12.846 -6.211 1.00 0.00 C ATOM 0 H1 MET A 1 -15.771 11.218 -9.366 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.352 10.472 -9.927 1.00 0.00 H new ATOM 0 H3 MET A 1 -15.225 9.782 -8.644 1.00 0.00 H new ATOM 0 HA MET A 1 -13.583 12.244 -8.653 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.505 12.706 -6.401 1.00 0.00 H new ATOM 0 HB3 MET A 1 -15.763 12.772 -7.619 1.00 0.00 H new ATOM 0 HG2 MET A 1 -16.474 10.473 -7.008 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.217 10.409 -5.788 1.00 0.00 H new ATOM 0 HE1 MET A 1 -19.053 12.859 -5.838 1.00 0.00 H new ATOM 0 HE2 MET A 1 -17.642 13.864 -6.244 1.00 0.00 H new ATOM 0 HE3 MET A 1 -18.014 12.420 -7.214 1.00 0.00 H new ATOM 20 N GLY A 2 -11.881 11.101 -7.283 1.00 0.00 N ATOM 21 CA GLY A 2 -10.829 10.353 -6.621 1.00 0.00 C ATOM 22 C GLY A 2 -10.105 9.410 -7.563 1.00 0.00 C ATOM 23 O GLY A 2 -10.736 8.709 -8.354 1.00 0.00 O ATOM 0 H GLY A 2 -11.601 12.017 -7.633 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -10.111 11.049 -6.186 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -11.257 9.781 -5.798 1.00 0.00 H new ATOM 27 N ILE A 3 -8.776 9.398 -7.478 1.00 0.00 N ATOM 28 CA ILE A 3 -7.950 8.539 -8.325 1.00 0.00 C ATOM 29 C ILE A 3 -8.437 8.541 -9.775 1.00 0.00 C ATOM 30 O ILE A 3 -9.042 7.579 -10.246 1.00 0.00 O ATOM 31 CB ILE A 3 -7.907 7.089 -7.785 1.00 0.00 C ATOM 32 CG1 ILE A 3 -7.053 6.198 -8.691 1.00 0.00 C ATOM 33 CG2 ILE A 3 -9.311 6.522 -7.637 1.00 0.00 C ATOM 34 CD1 ILE A 3 -5.618 6.662 -8.816 1.00 0.00 C ATOM 0 H ILE A 3 -8.246 9.977 -6.827 1.00 0.00 H new ATOM 0 HA ILE A 3 -6.941 8.950 -8.302 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.447 7.110 -6.797 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -7.065 5.180 -8.301 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -7.503 6.165 -9.683 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -9.253 5.502 -7.256 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -9.881 7.138 -6.941 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -9.806 6.519 -8.608 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.072 5.984 -9.472 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.596 7.668 -9.235 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.151 6.668 -7.831 1.00 0.00 H new ATOM 46 N ASN A 4 -8.166 9.635 -10.479 1.00 0.00 N ATOM 47 CA ASN A 4 -8.574 9.767 -11.874 1.00 0.00 C ATOM 48 C ASN A 4 -7.372 9.645 -12.805 1.00 0.00 C ATOM 49 O ASN A 4 -7.493 9.165 -13.932 1.00 0.00 O ATOM 50 CB ASN A 4 -9.273 11.109 -12.098 1.00 0.00 C ATOM 51 CG ASN A 4 -8.379 12.289 -11.770 1.00 0.00 C ATOM 52 OD1 ASN A 4 -7.917 12.436 -10.639 1.00 0.00 O ATOM 53 ND2 ASN A 4 -8.132 13.138 -12.760 1.00 0.00 N ATOM 0 H ASN A 4 -7.666 10.443 -10.107 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.271 8.960 -12.101 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -9.595 11.179 -13.137 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.171 11.155 -11.482 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.538 13.951 -12.598 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -8.536 12.977 -13.683 1.00 0.00 H new ATOM 60 N THR A 5 -6.212 10.084 -12.328 1.00 0.00 N ATOM 61 CA THR A 5 -4.988 10.025 -13.118 1.00 0.00 C ATOM 62 C THR A 5 -3.911 9.225 -12.391 1.00 0.00 C ATOM 63 O THR A 5 -3.284 8.338 -12.972 1.00 0.00 O ATOM 64 CB THR A 5 -4.479 11.437 -13.415 1.00 0.00 C ATOM 65 OG1 THR A 5 -5.449 12.178 -14.132 1.00 0.00 O ATOM 66 CG2 THR A 5 -3.198 11.457 -14.221 1.00 0.00 C ATOM 0 H THR A 5 -6.094 10.485 -11.397 1.00 0.00 H new ATOM 0 HA THR A 5 -5.215 9.524 -14.059 1.00 0.00 H new ATOM 0 HB THR A 5 -4.281 11.883 -12.440 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.106 13.078 -14.311 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.894 12.489 -14.395 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.414 10.936 -13.671 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.362 10.961 -15.177 1.00 0.00 H new ATOM 74 N ARG A 6 -3.702 9.543 -11.118 1.00 0.00 N ATOM 75 CA ARG A 6 -2.700 8.855 -10.312 1.00 0.00 C ATOM 76 C ARG A 6 -2.788 9.284 -8.849 1.00 0.00 C ATOM 77 O ARG A 6 -2.837 8.447 -7.949 1.00 0.00 O ATOM 78 CB ARG A 6 -1.296 9.127 -10.867 1.00 0.00 C ATOM 79 CG ARG A 6 -0.924 10.599 -10.916 1.00 0.00 C ATOM 80 CD ARG A 6 0.463 10.801 -11.507 1.00 0.00 C ATOM 81 NE ARG A 6 0.844 12.212 -11.552 1.00 0.00 N ATOM 82 CZ ARG A 6 0.998 12.978 -10.473 1.00 0.00 C ATOM 83 NH1 ARG A 6 0.879 12.458 -9.258 1.00 0.00 N ATOM 84 NH2 ARG A 6 1.294 14.262 -10.611 1.00 0.00 N ATOM 0 H ARG A 6 -4.213 10.273 -10.622 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.896 7.784 -10.362 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.566 8.599 -10.254 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.228 8.712 -11.873 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.658 11.142 -11.512 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.957 11.018 -9.910 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.192 10.248 -10.915 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.491 10.387 -12.515 1.00 0.00 H new ATOM 0 HE ARG A 6 1.002 12.636 -12.466 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.668 11.466 -9.146 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.998 13.050 -8.436 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.404 14.663 -11.543 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.412 14.850 -9.786 1.00 0.00 H new ATOM 98 N GLU A 7 -2.817 10.596 -8.630 1.00 0.00 N ATOM 99 CA GLU A 7 -2.910 11.171 -7.287 1.00 0.00 C ATOM 100 C GLU A 7 -2.058 10.391 -6.278 1.00 0.00 C ATOM 101 O GLU A 7 -2.575 9.577 -5.515 1.00 0.00 O ATOM 102 CB GLU A 7 -4.379 11.214 -6.840 1.00 0.00 C ATOM 103 CG GLU A 7 -4.633 12.007 -5.559 1.00 0.00 C ATOM 104 CD GLU A 7 -3.972 11.413 -4.331 1.00 0.00 C ATOM 105 OE1 GLU A 7 -4.309 10.264 -3.972 1.00 0.00 O ATOM 106 OE2 GLU A 7 -3.117 12.096 -3.729 1.00 0.00 O ATOM 0 H GLU A 7 -2.777 11.291 -9.376 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.518 12.187 -7.324 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.977 11.646 -7.643 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.731 10.193 -6.695 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.273 13.027 -5.697 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.708 12.069 -5.388 1.00 0.00 H new ATOM 113 N LEU A 8 -0.751 10.666 -6.281 1.00 0.00 N ATOM 114 CA LEU A 8 0.199 10.026 -5.362 1.00 0.00 C ATOM 115 C LEU A 8 -0.231 8.592 -5.015 1.00 0.00 C ATOM 116 O LEU A 8 -0.529 8.271 -3.868 1.00 0.00 O ATOM 117 CB LEU A 8 0.325 10.915 -4.107 1.00 0.00 C ATOM 118 CG LEU A 8 1.409 10.544 -3.082 1.00 0.00 C ATOM 119 CD1 LEU A 8 1.056 9.278 -2.323 1.00 0.00 C ATOM 120 CD2 LEU A 8 2.760 10.395 -3.767 1.00 0.00 C ATOM 0 H LEU A 8 -0.321 11.336 -6.918 1.00 0.00 H new ATOM 0 HA LEU A 8 1.175 9.935 -5.839 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.509 11.938 -4.436 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.637 10.913 -3.595 1.00 0.00 H new ATOM 0 HG LEU A 8 1.468 11.356 -2.357 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.847 9.050 -1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.116 9.423 -1.790 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.951 8.450 -3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.516 10.132 -3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.701 9.610 -4.520 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.032 11.336 -4.245 1.00 0.00 H new ATOM 132 N PHE A 9 -0.281 7.730 -6.026 1.00 0.00 N ATOM 133 CA PHE A 9 -0.692 6.348 -5.813 1.00 0.00 C ATOM 134 C PHE A 9 0.463 5.499 -5.315 1.00 0.00 C ATOM 135 O PHE A 9 0.270 4.539 -4.568 1.00 0.00 O ATOM 136 CB PHE A 9 -1.285 5.744 -7.094 1.00 0.00 C ATOM 137 CG PHE A 9 -0.316 5.624 -8.241 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.790 4.790 -8.163 1.00 0.00 C ATOM 139 CD2 PHE A 9 -0.514 6.351 -9.400 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.674 4.686 -9.219 1.00 0.00 C ATOM 141 CE2 PHE A 9 0.366 6.252 -10.461 1.00 0.00 C ATOM 142 CZ PHE A 9 1.463 5.418 -10.370 1.00 0.00 C ATOM 0 H PHE A 9 -0.045 7.961 -6.991 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.465 6.353 -5.045 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.679 4.754 -6.864 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.129 6.357 -7.412 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.962 4.215 -7.265 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.369 7.006 -9.477 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.530 4.032 -9.144 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.196 6.826 -11.360 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.153 5.339 -11.197 1.00 0.00 H new ATOM 152 N LEU A 10 1.659 5.846 -5.753 1.00 0.00 N ATOM 153 CA LEU A 10 2.857 5.102 -5.376 1.00 0.00 C ATOM 154 C LEU A 10 2.973 4.954 -3.853 1.00 0.00 C ATOM 155 O LEU A 10 3.108 3.841 -3.351 1.00 0.00 O ATOM 156 CB LEU A 10 4.126 5.714 -6.015 1.00 0.00 C ATOM 157 CG LEU A 10 4.514 7.157 -5.641 1.00 0.00 C ATOM 158 CD1 LEU A 10 3.367 8.131 -5.858 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.038 7.232 -4.220 1.00 0.00 C ATOM 0 H LEU A 10 1.832 6.639 -6.371 1.00 0.00 H new ATOM 0 HA LEU A 10 2.763 4.093 -5.777 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.968 5.069 -5.764 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.005 5.673 -7.097 1.00 0.00 H new ATOM 0 HG LEU A 10 5.318 7.457 -6.312 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.686 9.136 -5.581 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.074 8.119 -6.908 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.518 7.837 -5.241 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.304 8.262 -3.984 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.268 6.889 -3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.920 6.599 -4.123 1.00 0.00 H new ATOM 171 N ASN A 11 2.872 6.050 -3.111 1.00 0.00 N ATOM 172 CA ASN A 11 2.934 5.970 -1.653 1.00 0.00 C ATOM 173 C ASN A 11 1.568 5.627 -1.075 1.00 0.00 C ATOM 174 O ASN A 11 1.472 4.930 -0.067 1.00 0.00 O ATOM 175 CB ASN A 11 3.463 7.273 -1.038 1.00 0.00 C ATOM 176 CG ASN A 11 4.965 7.484 -1.211 1.00 0.00 C ATOM 177 OD1 ASN A 11 5.484 8.546 -0.869 1.00 0.00 O ATOM 178 ND2 ASN A 11 5.682 6.470 -1.691 1.00 0.00 N ATOM 0 H ASN A 11 2.749 6.991 -3.485 1.00 0.00 H new ATOM 0 HA ASN A 11 3.633 5.173 -1.398 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.935 8.114 -1.488 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.227 7.281 0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.694 6.560 -1.784 1.00 0.00 H new ATOM 0 HD22 ASN A 11 5.220 5.603 -1.965 1.00 0.00 H new ATOM 185 N PHE A 12 0.506 6.101 -1.719 1.00 0.00 N ATOM 186 CA PHE A 12 -0.842 5.815 -1.251 1.00 0.00 C ATOM 187 C PHE A 12 -1.069 4.305 -1.155 1.00 0.00 C ATOM 188 O PHE A 12 -1.622 3.810 -0.174 1.00 0.00 O ATOM 189 CB PHE A 12 -1.868 6.443 -2.197 1.00 0.00 C ATOM 190 CG PHE A 12 -3.296 6.261 -1.765 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.748 6.809 -0.575 1.00 0.00 C ATOM 192 CD2 PHE A 12 -4.187 5.551 -2.553 1.00 0.00 C ATOM 193 CE1 PHE A 12 -5.062 6.651 -0.180 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.502 5.388 -2.162 1.00 0.00 C ATOM 195 CZ PHE A 12 -5.940 5.939 -0.973 1.00 0.00 C ATOM 0 H PHE A 12 0.553 6.679 -2.558 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.964 6.246 -0.257 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.660 7.509 -2.285 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.743 6.011 -3.190 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.065 7.366 0.050 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.850 5.120 -3.484 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.403 7.084 0.749 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.186 4.831 -2.785 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.967 5.813 -0.664 1.00 0.00 H new ATOM 205 N THR A 13 -0.646 3.576 -2.184 1.00 0.00 N ATOM 206 CA THR A 13 -0.823 2.126 -2.216 1.00 0.00 C ATOM 207 C THR A 13 0.372 1.372 -1.620 1.00 0.00 C ATOM 208 O THR A 13 0.252 0.200 -1.263 1.00 0.00 O ATOM 209 CB THR A 13 -1.061 1.664 -3.657 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.215 2.282 -4.196 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.244 0.166 -3.788 1.00 0.00 C ATOM 0 H THR A 13 -0.180 3.963 -3.004 1.00 0.00 H new ATOM 0 HA THR A 13 -1.691 1.894 -1.599 1.00 0.00 H new ATOM 0 HB THR A 13 -0.162 1.953 -4.202 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.350 1.976 -5.117 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.408 -0.090 -4.835 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.351 -0.343 -3.426 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.105 -0.148 -3.198 1.00 0.00 H new ATOM 219 N ILE A 14 1.514 2.042 -1.495 1.00 0.00 N ATOM 220 CA ILE A 14 2.706 1.409 -0.929 1.00 0.00 C ATOM 221 C ILE A 14 2.821 1.708 0.554 1.00 0.00 C ATOM 222 O ILE A 14 3.591 1.077 1.275 1.00 0.00 O ATOM 223 CB ILE A 14 3.990 1.835 -1.655 1.00 0.00 C ATOM 224 CG1 ILE A 14 3.966 1.343 -3.105 1.00 0.00 C ATOM 225 CG2 ILE A 14 5.225 1.309 -0.935 1.00 0.00 C ATOM 226 CD1 ILE A 14 3.912 -0.164 -3.229 1.00 0.00 C ATOM 0 H ILE A 14 1.641 3.015 -1.775 1.00 0.00 H new ATOM 0 HA ILE A 14 2.590 0.334 -1.069 1.00 0.00 H new ATOM 0 HB ILE A 14 4.038 2.924 -1.653 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.102 1.773 -3.612 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.853 1.711 -3.620 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.120 1.625 -1.470 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.250 1.705 0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.189 0.220 -0.899 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.897 -0.442 -4.283 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.789 -0.600 -2.751 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.011 -0.537 -2.743 1.00 0.00 H new ATOM 238 N VAL A 15 2.024 2.656 1.006 1.00 0.00 N ATOM 239 CA VAL A 15 1.992 3.020 2.405 1.00 0.00 C ATOM 240 C VAL A 15 0.735 2.441 3.031 1.00 0.00 C ATOM 241 O VAL A 15 0.706 2.118 4.217 1.00 0.00 O ATOM 242 CB VAL A 15 1.998 4.546 2.596 1.00 0.00 C ATOM 243 CG1 VAL A 15 1.950 4.905 4.074 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.220 5.162 1.933 1.00 0.00 C ATOM 0 H VAL A 15 1.386 3.191 0.417 1.00 0.00 H new ATOM 0 HA VAL A 15 2.885 2.620 2.885 1.00 0.00 H new ATOM 0 HB VAL A 15 1.107 4.954 2.119 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.955 5.989 4.185 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.041 4.499 4.518 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.820 4.484 4.579 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.207 6.242 2.079 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.124 4.747 2.378 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.206 4.939 0.866 1.00 0.00 H new ATOM 254 N LEU A 16 -0.307 2.302 2.214 1.00 0.00 N ATOM 255 CA LEU A 16 -1.565 1.756 2.700 1.00 0.00 C ATOM 256 C LEU A 16 -1.584 0.237 2.634 1.00 0.00 C ATOM 257 O LEU A 16 -1.824 -0.424 3.644 1.00 0.00 O ATOM 258 CB LEU A 16 -2.756 2.338 1.940 1.00 0.00 C ATOM 259 CG LEU A 16 -2.985 3.834 2.153 1.00 0.00 C ATOM 260 CD1 LEU A 16 -4.190 4.304 1.357 1.00 0.00 C ATOM 261 CD2 LEU A 16 -3.172 4.138 3.632 1.00 0.00 C ATOM 0 H LEU A 16 -0.303 2.557 1.226 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.652 2.047 3.747 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.614 2.155 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.656 1.801 2.238 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.106 4.373 1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.340 5.371 1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.020 4.119 0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.076 3.760 1.683 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.334 5.208 3.766 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.035 3.590 4.010 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.281 3.834 4.181 1.00 0.00 H new ATOM 273 N ILE A 17 -1.313 -0.327 1.460 1.00 0.00 N ATOM 274 CA ILE A 17 -1.294 -1.777 1.334 1.00 0.00 C ATOM 275 C ILE A 17 -0.127 -2.357 2.122 1.00 0.00 C ATOM 276 O ILE A 17 -0.094 -3.549 2.422 1.00 0.00 O ATOM 277 CB ILE A 17 -1.232 -2.246 -0.140 1.00 0.00 C ATOM 278 CG1 ILE A 17 -2.522 -1.875 -0.881 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.998 -3.749 -0.218 1.00 0.00 C ATOM 280 CD1 ILE A 17 -2.813 -0.392 -0.912 1.00 0.00 C ATOM 0 H ILE A 17 -1.108 0.185 0.602 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.233 -2.147 1.746 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.396 -1.738 -0.620 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.458 -2.243 -1.905 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.360 -2.389 -0.409 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.958 -4.057 -1.263 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.055 -3.996 0.270 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.813 -4.271 0.283 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.742 -0.215 -1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.911 -0.019 0.108 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.996 0.129 -1.412 1.00 0.00 H new ATOM 292 N THR A 18 0.820 -1.500 2.477 1.00 0.00 N ATOM 293 CA THR A 18 1.974 -1.938 3.248 1.00 0.00 C ATOM 294 C THR A 18 1.665 -1.944 4.741 1.00 0.00 C ATOM 295 O THR A 18 2.068 -2.861 5.457 1.00 0.00 O ATOM 296 CB THR A 18 3.191 -1.061 2.950 1.00 0.00 C ATOM 297 OG1 THR A 18 3.565 -1.187 1.590 1.00 0.00 O ATOM 298 CG2 THR A 18 4.402 -1.402 3.792 1.00 0.00 C ATOM 0 H THR A 18 0.813 -0.507 2.246 1.00 0.00 H new ATOM 0 HA THR A 18 2.209 -2.960 2.949 1.00 0.00 H new ATOM 0 HB THR A 18 2.883 -0.043 3.190 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.954 -0.343 1.278 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.227 -0.741 3.527 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.159 -1.275 4.847 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.693 -2.436 3.609 1.00 0.00 H new ATOM 306 N VAL A 19 0.943 -0.929 5.217 1.00 0.00 N ATOM 307 CA VAL A 19 0.595 -0.866 6.632 1.00 0.00 C ATOM 308 C VAL A 19 -0.416 -1.950 6.999 1.00 0.00 C ATOM 309 O VAL A 19 -0.332 -2.551 8.075 1.00 0.00 O ATOM 310 CB VAL A 19 0.042 0.517 7.034 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.366 0.531 8.501 1.00 0.00 C ATOM 312 CG2 VAL A 19 1.075 1.599 6.763 1.00 0.00 C ATOM 0 H VAL A 19 0.594 -0.154 4.654 1.00 0.00 H new ATOM 0 HA VAL A 19 1.518 -1.035 7.186 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.843 0.719 6.431 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.753 1.516 8.762 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.139 -0.219 8.671 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.501 0.306 9.122 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.670 2.569 7.052 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.976 1.395 7.342 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.321 1.610 5.701 1.00 0.00 H new ATOM 322 N ILE A 20 -1.369 -2.215 6.113 1.00 0.00 N ATOM 323 CA ILE A 20 -2.351 -3.227 6.374 1.00 0.00 C ATOM 324 C ILE A 20 -1.705 -4.611 6.340 1.00 0.00 C ATOM 325 O ILE A 20 -1.807 -5.377 7.303 1.00 0.00 O ATOM 326 CB ILE A 20 -3.515 -3.130 5.374 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.039 -3.328 3.936 1.00 0.00 C ATOM 328 CG2 ILE A 20 -4.225 -1.792 5.522 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.141 -3.177 2.908 1.00 0.00 C ATOM 0 H ILE A 20 -1.471 -1.739 5.217 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.760 -3.067 7.371 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.218 -3.932 5.600 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.251 -2.607 3.720 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.598 -4.320 3.841 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.047 -1.735 4.809 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.616 -1.698 6.535 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.521 -0.983 5.329 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.731 -3.331 1.910 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.920 -3.916 3.098 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.567 -2.176 2.975 1.00 0.00 H new ATOM 341 N LEU A 21 -0.995 -4.931 5.257 1.00 0.00 N ATOM 342 CA LEU A 21 -0.329 -6.219 5.183 1.00 0.00 C ATOM 343 C LEU A 21 0.651 -6.412 6.322 1.00 0.00 C ATOM 344 O LEU A 21 0.637 -7.457 6.961 1.00 0.00 O ATOM 345 CB LEU A 21 0.353 -6.451 3.852 1.00 0.00 C ATOM 346 CG LEU A 21 -0.568 -7.020 2.781 1.00 0.00 C ATOM 347 CD1 LEU A 21 -1.217 -8.309 3.263 1.00 0.00 C ATOM 348 CD2 LEU A 21 -1.622 -6.011 2.356 1.00 0.00 C ATOM 0 H LEU A 21 -0.871 -4.330 4.442 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.117 -6.967 5.277 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.768 -5.507 3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.191 -7.133 3.997 1.00 0.00 H new ATOM 0 HG LEU A 21 0.041 -7.245 1.906 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.871 -8.700 2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.444 -9.043 3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.801 -8.108 4.161 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.261 -6.452 1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.228 -5.733 3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.134 -5.123 1.954 1.00 0.00 H new ATOM 360 N MET A 22 1.500 -5.418 6.593 1.00 0.00 N ATOM 361 CA MET A 22 2.467 -5.552 7.683 1.00 0.00 C ATOM 362 C MET A 22 1.767 -6.067 8.934 1.00 0.00 C ATOM 363 O MET A 22 2.223 -7.020 9.560 1.00 0.00 O ATOM 364 CB MET A 22 3.188 -4.229 7.985 1.00 0.00 C ATOM 365 CG MET A 22 2.297 -3.141 8.544 1.00 0.00 C ATOM 366 SD MET A 22 3.221 -1.661 8.999 1.00 0.00 S ATOM 367 CE MET A 22 4.339 -2.327 10.230 1.00 0.00 C ATOM 0 H MET A 22 1.538 -4.533 6.087 1.00 0.00 H new ATOM 0 HA MET A 22 3.225 -6.268 7.365 1.00 0.00 H new ATOM 0 HB2 MET A 22 3.993 -4.422 8.695 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.652 -3.865 7.068 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.540 -2.880 7.805 1.00 0.00 H new ATOM 0 HG3 MET A 22 1.770 -3.521 9.420 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.691 -1.522 10.875 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.817 -3.071 10.831 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.190 -2.794 9.734 1.00 0.00 H new ATOM 377 N TRP A 23 0.632 -5.464 9.273 1.00 0.00 N ATOM 378 CA TRP A 23 -0.127 -5.899 10.429 1.00 0.00 C ATOM 379 C TRP A 23 -0.646 -7.310 10.208 1.00 0.00 C ATOM 380 O TRP A 23 -1.010 -8.006 11.153 1.00 0.00 O ATOM 381 CB TRP A 23 -1.281 -4.937 10.713 1.00 0.00 C ATOM 382 CG TRP A 23 -2.085 -5.315 11.919 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.629 -5.464 13.197 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.489 -5.583 11.961 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.663 -5.816 14.030 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.817 -5.893 13.294 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.499 -5.591 10.999 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -5.115 -6.209 13.687 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.788 -5.902 11.389 1.00 0.00 C ATOM 390 CH2 TRP A 23 -6.087 -6.208 12.723 1.00 0.00 C ATOM 0 H TRP A 23 0.224 -4.679 8.765 1.00 0.00 H new ATOM 0 HA TRP A 23 0.531 -5.900 11.298 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.881 -3.932 10.852 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.938 -4.902 9.844 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.604 -5.325 13.508 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.585 -5.991 15.032 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.278 -5.358 9.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.346 -6.446 14.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.578 -5.909 10.653 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.104 -6.448 12.996 1.00 0.00 H new ATOM 401 N LEU A 24 -0.679 -7.722 8.946 1.00 0.00 N ATOM 402 CA LEU A 24 -1.153 -9.052 8.591 1.00 0.00 C ATOM 403 C LEU A 24 -0.035 -10.073 8.334 1.00 0.00 C ATOM 404 O LEU A 24 0.103 -11.021 9.108 1.00 0.00 O ATOM 405 CB LEU A 24 -2.109 -9.010 7.391 1.00 0.00 C ATOM 406 CG LEU A 24 -3.538 -8.528 7.684 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.555 -7.114 8.240 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.389 -8.611 6.426 1.00 0.00 C ATOM 0 H LEU A 24 -0.383 -7.153 8.153 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.692 -9.397 9.473 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.677 -8.360 6.630 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.165 -10.010 6.962 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.958 -9.185 8.446 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.584 -6.811 8.433 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.986 -7.082 9.169 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.107 -6.433 7.516 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.399 -8.267 6.647 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.953 -7.982 5.650 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.425 -9.644 6.079 1.00 0.00 H new ATOM 420 N LEU A 25 0.736 -9.939 7.241 1.00 0.00 N ATOM 421 CA LEU A 25 1.769 -10.947 6.960 1.00 0.00 C ATOM 422 C LEU A 25 2.692 -11.131 8.151 1.00 0.00 C ATOM 423 O LEU A 25 3.234 -12.216 8.364 1.00 0.00 O ATOM 424 CB LEU A 25 2.595 -10.656 5.695 1.00 0.00 C ATOM 425 CG LEU A 25 3.626 -9.531 5.794 1.00 0.00 C ATOM 426 CD1 LEU A 25 4.438 -9.446 4.510 1.00 0.00 C ATOM 427 CD2 LEU A 25 2.952 -8.209 6.064 1.00 0.00 C ATOM 0 H LEU A 25 0.669 -9.178 6.565 1.00 0.00 H new ATOM 0 HA LEU A 25 1.225 -11.873 6.771 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.115 -11.571 5.410 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.905 -10.416 4.886 1.00 0.00 H new ATOM 0 HG LEU A 25 4.295 -9.755 6.625 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.168 -8.641 4.594 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.956 -10.390 4.344 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.772 -9.246 3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.705 -7.424 6.130 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.260 -7.981 5.253 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.403 -8.266 7.004 1.00 0.00 H new ATOM 439 N VAL A 26 2.855 -10.081 8.937 1.00 0.00 N ATOM 440 CA VAL A 26 3.701 -10.162 10.117 1.00 0.00 C ATOM 441 C VAL A 26 3.100 -11.117 11.135 1.00 0.00 C ATOM 442 O VAL A 26 3.817 -11.803 11.864 1.00 0.00 O ATOM 443 CB VAL A 26 3.924 -8.783 10.761 1.00 0.00 C ATOM 444 CG1 VAL A 26 4.727 -8.906 12.049 1.00 0.00 C ATOM 445 CG2 VAL A 26 4.630 -7.853 9.785 1.00 0.00 C ATOM 0 H VAL A 26 2.419 -9.172 8.783 1.00 0.00 H new ATOM 0 HA VAL A 26 4.671 -10.539 9.794 1.00 0.00 H new ATOM 0 HB VAL A 26 2.950 -8.361 11.008 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.871 -7.917 12.484 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.188 -9.538 12.755 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.698 -9.351 11.831 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.781 -6.881 10.254 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.596 -8.278 9.511 1.00 0.00 H new ATOM 0 HG23 VAL A 26 4.019 -7.733 8.890 1.00 0.00 H new ATOM 455 N ARG A 27 1.780 -11.163 11.166 1.00 0.00 N ATOM 456 CA ARG A 27 1.068 -12.045 12.079 1.00 0.00 C ATOM 457 C ARG A 27 1.112 -13.487 11.581 1.00 0.00 C ATOM 458 O ARG A 27 1.041 -14.430 12.370 1.00 0.00 O ATOM 459 CB ARG A 27 -0.381 -11.590 12.247 1.00 0.00 C ATOM 460 CG ARG A 27 -0.514 -10.212 12.870 1.00 0.00 C ATOM 461 CD ARG A 27 -1.971 -9.790 12.986 1.00 0.00 C ATOM 462 NE ARG A 27 -2.745 -10.708 13.820 1.00 0.00 N ATOM 463 CZ ARG A 27 -2.514 -10.909 15.116 1.00 0.00 C ATOM 464 NH1 ARG A 27 -1.587 -10.205 15.752 1.00 0.00 N ATOM 465 NH2 ARG A 27 -3.232 -11.803 15.784 1.00 0.00 N ATOM 0 H ARG A 27 1.176 -10.599 10.568 1.00 0.00 H new ATOM 0 HA ARG A 27 1.563 -11.998 13.049 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.868 -11.588 11.272 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.911 -12.313 12.867 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.055 -10.213 13.859 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.029 -9.485 12.267 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.025 -8.786 13.407 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.415 -9.743 11.991 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.508 -11.226 13.383 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.045 -9.503 15.248 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.417 -10.365 16.745 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.959 -12.334 15.305 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.057 -11.959 16.777 1.00 0.00 H new ATOM 479 N SER A 28 1.238 -13.649 10.265 1.00 0.00 N ATOM 480 CA SER A 28 1.300 -14.973 9.649 1.00 0.00 C ATOM 481 C SER A 28 0.155 -15.863 10.121 1.00 0.00 C ATOM 482 O SER A 28 0.287 -17.087 10.165 1.00 0.00 O ATOM 483 CB SER A 28 2.642 -15.641 9.960 1.00 0.00 C ATOM 484 OG SER A 28 2.823 -15.798 11.356 1.00 0.00 O ATOM 0 H SER A 28 1.299 -12.876 9.602 1.00 0.00 H new ATOM 0 HA SER A 28 1.204 -14.841 8.571 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.688 -16.615 9.473 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.454 -15.040 9.550 1.00 0.00 H new ATOM 0 HG SER A 28 1.954 -15.748 11.806 1.00 0.00 H new ATOM 490 N TYR A 29 -0.969 -15.246 10.470 1.00 0.00 N ATOM 491 CA TYR A 29 -2.133 -15.992 10.934 1.00 0.00 C ATOM 492 C TYR A 29 -3.341 -15.772 10.020 1.00 0.00 C ATOM 493 O TYR A 29 -4.373 -16.425 10.175 1.00 0.00 O ATOM 494 CB TYR A 29 -2.480 -15.595 12.370 1.00 0.00 C ATOM 495 CG TYR A 29 -3.673 -16.333 12.935 1.00 0.00 C ATOM 496 CD1 TYR A 29 -3.666 -17.717 13.053 1.00 0.00 C ATOM 497 CD2 TYR A 29 -4.808 -15.645 13.348 1.00 0.00 C ATOM 498 CE1 TYR A 29 -4.754 -18.395 13.568 1.00 0.00 C ATOM 499 CE2 TYR A 29 -5.900 -16.317 13.864 1.00 0.00 C ATOM 500 CZ TYR A 29 -5.868 -17.691 13.971 1.00 0.00 C ATOM 501 OH TYR A 29 -6.954 -18.364 14.485 1.00 0.00 O ATOM 0 H TYR A 29 -1.099 -14.235 10.441 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.881 -17.052 10.907 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.615 -15.779 13.007 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.678 -14.524 12.403 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.795 -18.272 12.737 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.837 -14.569 13.264 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.732 -19.471 13.654 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.774 -15.768 14.182 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.655 -17.721 14.722 1.00 0.00 H new ATOM 511 N GLN A 30 -3.203 -14.858 9.062 1.00 0.00 N ATOM 512 CA GLN A 30 -4.280 -14.568 8.120 1.00 0.00 C ATOM 513 C GLN A 30 -4.017 -15.233 6.772 1.00 0.00 C ATOM 514 O GLN A 30 -3.174 -14.780 5.999 1.00 0.00 O ATOM 515 CB GLN A 30 -4.444 -13.058 7.926 1.00 0.00 C ATOM 516 CG GLN A 30 -4.888 -12.311 9.175 1.00 0.00 C ATOM 517 CD GLN A 30 -3.913 -12.441 10.327 1.00 0.00 C ATOM 518 OE1 GLN A 30 -2.744 -12.075 10.210 1.00 0.00 O ATOM 519 NE2 GLN A 30 -4.395 -12.956 11.451 1.00 0.00 N ATOM 0 H GLN A 30 -2.357 -14.307 8.918 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.202 -14.972 8.539 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.496 -12.642 7.586 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.172 -12.882 7.134 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.016 -11.256 8.933 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.862 -12.687 9.488 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.372 -13.246 11.502 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.789 -13.062 12.264 1.00 0.00 H new ATOM 528 N TYR A 31 -4.747 -16.309 6.497 1.00 0.00 N ATOM 529 CA TYR A 31 -4.594 -17.035 5.241 1.00 0.00 C ATOM 530 C TYR A 31 -5.623 -16.568 4.215 1.00 0.00 C ATOM 531 O TYR A 31 -5.247 -15.788 3.315 1.00 0.00 O ATOM 532 CB TYR A 31 -4.738 -18.543 5.477 1.00 0.00 C ATOM 533 CG TYR A 31 -3.693 -19.133 6.404 1.00 0.00 C ATOM 534 CD1 TYR A 31 -2.678 -18.351 6.948 1.00 0.00 C ATOM 535 CD2 TYR A 31 -3.721 -20.485 6.730 1.00 0.00 C ATOM 536 CE1 TYR A 31 -1.727 -18.896 7.788 1.00 0.00 C ATOM 537 CE2 TYR A 31 -2.773 -21.036 7.571 1.00 0.00 C ATOM 538 CZ TYR A 31 -1.779 -20.239 8.096 1.00 0.00 C ATOM 539 OH TYR A 31 -0.833 -20.786 8.932 1.00 0.00 O ATOM 540 OXT TYR A 31 -6.795 -16.987 4.321 1.00 0.00 O ATOM 0 H TYR A 31 -5.450 -16.697 7.126 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.598 -16.830 4.850 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.727 -18.741 5.891 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.686 -19.056 4.517 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.633 -17.299 6.709 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.496 -21.114 6.319 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.947 -18.274 8.201 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.811 -22.087 7.816 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.013 -21.742 9.048 1.00 0.00 H new TER 550 TYR A 31