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 Single : A 1 MET CE :methyl 160:sc= -0.2 (180deg=-0.796) USER MOD Single : A 1 MET N :NH3+ -166:sc= -0.089 (180deg=-0.444) USER MOD Single : A 4 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.4) USER MOD Single : A 5 THR OG1 : rot 40:sc= 0.344! USER MOD Single : A 11 ASN : amide:sc= -2.78! C(o=-2.8!,f=-6!) USER MOD Single : A 13 THR OG1 : rot 90:sc= 0.319 USER MOD Single : A 18 THR OG1 : rot 105:sc= 0.521! USER MOD Single : A 22 MET CE :methyl 151:sc= -3.23 (180deg=-5.7!) USER MOD Single : A 28 SER OG : rot 63:sc= 0.0147 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -9.92! C(o=-9.9!,f=-18!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.153 19.734 -4.734 1.00 0.00 N ATOM 2 CA MET A 1 -11.166 18.826 -4.137 1.00 0.00 C ATOM 3 C MET A 1 -10.819 17.362 -4.398 1.00 0.00 C ATOM 4 O MET A 1 -11.640 16.600 -4.910 1.00 0.00 O ATOM 5 CB MET A 1 -12.534 19.160 -4.737 1.00 0.00 C ATOM 6 CG MET A 1 -12.979 20.590 -4.477 1.00 0.00 C ATOM 7 SD MET A 1 -14.593 20.955 -5.194 1.00 0.00 S ATOM 8 CE MET A 1 -15.617 19.753 -4.351 1.00 0.00 C ATOM 0 H1 MET A 1 -10.276 20.692 -4.349 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.199 19.388 -4.505 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.274 19.758 -5.767 1.00 0.00 H new ATOM 0 HA MET A 1 -11.183 18.971 -3.057 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.501 18.988 -5.813 1.00 0.00 H new ATOM 0 HB3 MET A 1 -13.278 18.477 -4.328 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.015 20.766 -3.402 1.00 0.00 H new ATOM 0 HG3 MET A 1 -12.239 21.277 -4.888 1.00 0.00 H new ATOM 0 HE1 MET A 1 -16.660 20.065 -4.401 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.505 18.780 -4.830 1.00 0.00 H new ATOM 0 HE3 MET A 1 -15.310 19.681 -3.308 1.00 0.00 H new ATOM 20 N GLY A 2 -9.597 16.977 -4.044 1.00 0.00 N ATOM 21 CA GLY A 2 -9.165 15.606 -4.249 1.00 0.00 C ATOM 22 C GLY A 2 -8.420 15.423 -5.558 1.00 0.00 C ATOM 23 O GLY A 2 -7.432 14.689 -5.619 1.00 0.00 O ATOM 0 H GLY A 2 -8.899 17.588 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.522 15.303 -3.423 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -10.034 14.948 -4.234 1.00 0.00 H new ATOM 27 N ILE A 3 -8.895 16.089 -6.606 1.00 0.00 N ATOM 28 CA ILE A 3 -8.271 16.001 -7.922 1.00 0.00 C ATOM 29 C ILE A 3 -8.417 14.595 -8.511 1.00 0.00 C ATOM 30 O ILE A 3 -7.760 14.250 -9.493 1.00 0.00 O ATOM 31 CB ILE A 3 -6.775 16.381 -7.856 1.00 0.00 C ATOM 32 CG1 ILE A 3 -6.612 17.782 -7.266 1.00 0.00 C ATOM 33 CG2 ILE A 3 -6.139 16.316 -9.238 1.00 0.00 C ATOM 34 CD1 ILE A 3 -7.303 18.862 -8.070 1.00 0.00 C ATOM 0 H ILE A 3 -9.713 16.698 -6.569 1.00 0.00 H new ATOM 0 HA ILE A 3 -8.787 16.709 -8.570 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.268 15.664 -7.211 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -7.007 17.788 -6.250 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.550 18.016 -7.196 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.086 16.588 -9.167 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.227 15.303 -9.632 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.648 17.011 -9.906 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -7.145 19.829 -7.592 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.891 18.884 -9.079 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.371 18.652 -8.119 1.00 0.00 H new ATOM 46 N ASN A 4 -9.289 13.785 -7.911 1.00 0.00 N ATOM 47 CA ASN A 4 -9.522 12.423 -8.383 1.00 0.00 C ATOM 48 C ASN A 4 -8.207 11.665 -8.557 1.00 0.00 C ATOM 49 O ASN A 4 -7.644 11.628 -9.650 1.00 0.00 O ATOM 50 CB ASN A 4 -10.288 12.444 -9.707 1.00 0.00 C ATOM 51 CG ASN A 4 -11.638 13.121 -9.583 1.00 0.00 C ATOM 52 OD1 ASN A 4 -11.725 14.297 -9.230 1.00 0.00 O ATOM 53 ND2 ASN A 4 -12.701 12.380 -9.874 1.00 0.00 N ATOM 0 H ASN A 4 -9.845 14.049 -7.098 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.118 11.907 -7.630 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -9.693 12.961 -10.460 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.428 11.422 -10.059 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.636 12.782 -9.809 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -12.582 11.409 -10.163 1.00 0.00 H new ATOM 60 N THR A 5 -7.727 11.062 -7.469 1.00 0.00 N ATOM 61 CA THR A 5 -6.479 10.299 -7.492 1.00 0.00 C ATOM 62 C THR A 5 -5.388 11.041 -8.269 1.00 0.00 C ATOM 63 O THR A 5 -5.441 12.262 -8.403 1.00 0.00 O ATOM 64 CB THR A 5 -6.720 8.912 -8.098 1.00 0.00 C ATOM 65 OG1 THR A 5 -5.524 8.151 -8.111 1.00 0.00 O ATOM 66 CG2 THR A 5 -7.250 8.956 -9.514 1.00 0.00 C ATOM 0 H THR A 5 -8.185 11.088 -6.558 1.00 0.00 H new ATOM 0 HA THR A 5 -6.134 10.182 -6.465 1.00 0.00 H new ATOM 0 HB THR A 5 -7.474 8.451 -7.460 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.030 8.304 -7.279 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.397 7.940 -9.879 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.201 9.489 -9.530 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.534 9.472 -10.154 1.00 0.00 H new ATOM 74 N ARG A 6 -4.404 10.289 -8.768 1.00 0.00 N ATOM 75 CA ARG A 6 -3.285 10.847 -9.535 1.00 0.00 C ATOM 76 C ARG A 6 -2.188 11.368 -8.609 1.00 0.00 C ATOM 77 O ARG A 6 -1.007 11.090 -8.815 1.00 0.00 O ATOM 78 CB ARG A 6 -3.748 11.967 -10.475 1.00 0.00 C ATOM 79 CG ARG A 6 -4.813 11.528 -11.466 1.00 0.00 C ATOM 80 CD ARG A 6 -4.313 10.406 -12.362 1.00 0.00 C ATOM 81 NE ARG A 6 -5.331 9.976 -13.319 1.00 0.00 N ATOM 82 CZ ARG A 6 -5.143 9.010 -14.215 1.00 0.00 C ATOM 83 NH1 ARG A 6 -3.981 8.371 -14.280 1.00 0.00 N ATOM 84 NH2 ARG A 6 -6.121 8.681 -15.048 1.00 0.00 N ATOM 0 H ARG A 6 -4.360 9.277 -8.652 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.879 10.037 -10.140 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.136 12.793 -9.879 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.887 12.348 -11.024 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.699 11.196 -10.926 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.113 12.378 -12.079 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.426 10.740 -12.901 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.012 9.558 -11.747 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.238 10.443 -13.299 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.226 8.619 -13.641 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.843 7.632 -14.969 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.016 9.168 -15.002 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.978 7.941 -15.735 1.00 0.00 H new ATOM 98 N GLU A 7 -2.583 12.122 -7.590 1.00 0.00 N ATOM 99 CA GLU A 7 -1.629 12.676 -6.637 1.00 0.00 C ATOM 100 C GLU A 7 -1.031 11.574 -5.767 1.00 0.00 C ATOM 101 O GLU A 7 -1.760 10.762 -5.201 1.00 0.00 O ATOM 102 CB GLU A 7 -2.311 13.726 -5.757 1.00 0.00 C ATOM 103 CG GLU A 7 -3.487 13.183 -4.961 1.00 0.00 C ATOM 104 CD GLU A 7 -4.142 14.240 -4.095 1.00 0.00 C ATOM 105 OE1 GLU A 7 -4.622 15.250 -4.650 1.00 0.00 O ATOM 106 OE2 GLU A 7 -4.175 14.057 -2.859 1.00 0.00 O ATOM 0 H GLU A 7 -3.556 12.364 -7.403 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.822 13.150 -7.197 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.577 14.142 -5.067 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.657 14.546 -6.386 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.227 12.772 -5.648 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.146 12.362 -4.330 1.00 0.00 H new ATOM 113 N LEU A 8 0.304 11.563 -5.673 1.00 0.00 N ATOM 114 CA LEU A 8 1.044 10.570 -4.879 1.00 0.00 C ATOM 115 C LEU A 8 0.282 9.252 -4.722 1.00 0.00 C ATOM 116 O LEU A 8 0.248 8.662 -3.643 1.00 0.00 O ATOM 117 CB LEU A 8 1.449 11.141 -3.504 1.00 0.00 C ATOM 118 CG LEU A 8 0.331 11.725 -2.620 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.330 12.924 -3.283 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.705 10.668 -2.266 1.00 0.00 C ATOM 0 H LEU A 8 0.903 12.241 -6.144 1.00 0.00 H new ATOM 0 HA LEU A 8 1.952 10.344 -5.437 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.942 10.348 -2.942 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.190 11.923 -3.669 1.00 0.00 H new ATOM 0 HG LEU A 8 0.795 12.065 -1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.114 13.312 -2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.415 13.700 -3.457 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.765 12.619 -4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.480 11.113 -1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.154 10.278 -3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.224 9.855 -1.723 1.00 0.00 H new ATOM 132 N PHE A 9 -0.323 8.793 -5.813 1.00 0.00 N ATOM 133 CA PHE A 9 -1.084 7.549 -5.802 1.00 0.00 C ATOM 134 C PHE A 9 -0.210 6.364 -5.418 1.00 0.00 C ATOM 135 O PHE A 9 -0.693 5.370 -4.872 1.00 0.00 O ATOM 136 CB PHE A 9 -1.738 7.312 -7.167 1.00 0.00 C ATOM 137 CG PHE A 9 -0.762 7.210 -8.309 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.163 6.177 -8.368 1.00 0.00 C ATOM 139 CD2 PHE A 9 -0.766 8.156 -9.321 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.060 6.090 -9.416 1.00 0.00 C ATOM 141 CE2 PHE A 9 0.128 8.073 -10.371 1.00 0.00 C ATOM 142 CZ PHE A 9 1.042 7.040 -10.419 1.00 0.00 C ATOM 0 H PHE A 9 -0.301 9.265 -6.717 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.865 7.643 -5.048 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.325 6.394 -7.122 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.434 8.126 -7.370 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.182 5.432 -7.586 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.477 8.968 -9.289 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.774 5.280 -9.451 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.112 8.816 -11.154 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.742 6.974 -11.239 1.00 0.00 H new ATOM 152 N LEU A 10 1.075 6.476 -5.704 1.00 0.00 N ATOM 153 CA LEU A 10 2.018 5.410 -5.388 1.00 0.00 C ATOM 154 C LEU A 10 2.415 5.456 -3.916 1.00 0.00 C ATOM 155 O LEU A 10 2.880 4.465 -3.358 1.00 0.00 O ATOM 156 CB LEU A 10 3.253 5.488 -6.300 1.00 0.00 C ATOM 157 CG LEU A 10 4.124 6.742 -6.160 1.00 0.00 C ATOM 158 CD1 LEU A 10 4.862 6.748 -4.830 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.109 6.835 -7.316 1.00 0.00 C ATOM 0 H LEU A 10 1.492 7.291 -6.154 1.00 0.00 H new ATOM 0 HA LEU A 10 1.527 4.454 -5.571 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.877 4.615 -6.106 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.919 5.418 -7.335 1.00 0.00 H new ATOM 0 HG LEU A 10 3.470 7.614 -6.187 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.472 7.648 -4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.140 6.731 -4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.503 5.869 -4.766 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.720 7.730 -7.202 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.752 5.955 -7.318 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.562 6.886 -8.257 1.00 0.00 H new ATOM 171 N ASN A 11 2.212 6.604 -3.280 1.00 0.00 N ATOM 172 CA ASN A 11 2.538 6.749 -1.870 1.00 0.00 C ATOM 173 C ASN A 11 1.444 6.120 -1.017 1.00 0.00 C ATOM 174 O ASN A 11 1.716 5.491 0.003 1.00 0.00 O ATOM 175 CB ASN A 11 2.699 8.225 -1.491 1.00 0.00 C ATOM 176 CG ASN A 11 3.790 8.922 -2.283 1.00 0.00 C ATOM 177 OD1 ASN A 11 3.707 9.042 -3.505 1.00 0.00 O ATOM 178 ND2 ASN A 11 4.821 9.386 -1.587 1.00 0.00 N ATOM 0 H ASN A 11 1.826 7.441 -3.716 1.00 0.00 H new ATOM 0 HA ASN A 11 3.484 6.240 -1.687 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.753 8.742 -1.653 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.925 8.299 -0.427 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.585 9.864 -2.065 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.849 9.265 -0.575 1.00 0.00 H new ATOM 185 N PHE A 12 0.202 6.302 -1.443 1.00 0.00 N ATOM 186 CA PHE A 12 -0.941 5.766 -0.720 1.00 0.00 C ATOM 187 C PHE A 12 -1.090 4.262 -0.940 1.00 0.00 C ATOM 188 O PHE A 12 -1.569 3.552 -0.066 1.00 0.00 O ATOM 189 CB PHE A 12 -2.218 6.499 -1.151 1.00 0.00 C ATOM 190 CG PHE A 12 -3.464 6.058 -0.427 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.957 4.769 -0.568 1.00 0.00 C ATOM 192 CD2 PHE A 12 -4.139 6.940 0.402 1.00 0.00 C ATOM 193 CE1 PHE A 12 -5.099 4.371 0.103 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.280 6.548 1.075 1.00 0.00 C ATOM 195 CZ PHE A 12 -5.760 5.261 0.925 1.00 0.00 C ATOM 0 H PHE A 12 -0.039 6.819 -2.289 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.774 5.926 0.345 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.080 7.568 -0.992 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.363 6.352 -2.221 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.443 4.068 -1.209 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.768 7.947 0.523 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.473 3.365 -0.016 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.796 7.246 1.717 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.651 4.952 1.450 1.00 0.00 H new ATOM 205 N THR A 13 -0.706 3.776 -2.110 1.00 0.00 N ATOM 206 CA THR A 13 -0.840 2.352 -2.407 1.00 0.00 C ATOM 207 C THR A 13 0.373 1.539 -1.943 1.00 0.00 C ATOM 208 O THR A 13 0.269 0.332 -1.724 1.00 0.00 O ATOM 209 CB THR A 13 -1.051 2.152 -3.910 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.216 2.830 -4.347 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.193 0.699 -4.310 1.00 0.00 C ATOM 0 H THR A 13 -0.304 4.335 -2.863 1.00 0.00 H new ATOM 0 HA THR A 13 -1.706 1.988 -1.854 1.00 0.00 H new ATOM 0 HB THR A 13 -0.155 2.556 -4.381 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.983 3.745 -4.611 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.340 0.631 -5.388 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.290 0.155 -4.032 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.051 0.263 -3.799 1.00 0.00 H new ATOM 219 N ILE A 14 1.514 2.197 -1.787 1.00 0.00 N ATOM 220 CA ILE A 14 2.734 1.518 -1.360 1.00 0.00 C ATOM 221 C ILE A 14 2.987 1.698 0.125 1.00 0.00 C ATOM 222 O ILE A 14 3.772 0.969 0.723 1.00 0.00 O ATOM 223 CB ILE A 14 3.961 1.973 -2.171 1.00 0.00 C ATOM 224 CG1 ILE A 14 3.870 1.481 -3.623 1.00 0.00 C ATOM 225 CG2 ILE A 14 5.254 1.482 -1.530 1.00 0.00 C ATOM 226 CD1 ILE A 14 2.643 1.951 -4.377 1.00 0.00 C ATOM 0 H ILE A 14 1.622 3.198 -1.949 1.00 0.00 H new ATOM 0 HA ILE A 14 2.579 0.456 -1.553 1.00 0.00 H new ATOM 0 HB ILE A 14 3.970 3.063 -2.173 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.759 1.812 -4.160 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.885 0.391 -3.624 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.105 1.818 -2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.335 1.884 -0.520 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.248 0.393 -1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.665 1.554 -5.392 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.746 1.597 -3.869 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.633 3.040 -4.413 1.00 0.00 H new ATOM 238 N VAL A 15 2.294 2.645 0.718 1.00 0.00 N ATOM 239 CA VAL A 15 2.414 2.884 2.140 1.00 0.00 C ATOM 240 C VAL A 15 1.233 2.247 2.849 1.00 0.00 C ATOM 241 O VAL A 15 1.335 1.817 3.997 1.00 0.00 O ATOM 242 CB VAL A 15 2.452 4.387 2.466 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.534 4.612 3.969 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.622 5.056 1.760 1.00 0.00 C ATOM 0 H VAL A 15 1.640 3.263 0.237 1.00 0.00 H new ATOM 0 HA VAL A 15 3.352 2.445 2.480 1.00 0.00 H new ATOM 0 HB VAL A 15 1.528 4.838 2.105 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.560 5.682 4.176 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.662 4.170 4.451 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.439 4.145 4.358 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.633 6.119 2.002 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.555 4.599 2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.517 4.930 0.682 1.00 0.00 H new ATOM 254 N LEU A 16 0.111 2.169 2.142 1.00 0.00 N ATOM 255 CA LEU A 16 -1.090 1.573 2.707 1.00 0.00 C ATOM 256 C LEU A 16 -1.124 0.069 2.492 1.00 0.00 C ATOM 257 O LEU A 16 -1.324 -0.684 3.446 1.00 0.00 O ATOM 258 CB LEU A 16 -2.363 2.228 2.166 1.00 0.00 C ATOM 259 CG LEU A 16 -2.649 3.644 2.688 1.00 0.00 C ATOM 260 CD1 LEU A 16 -2.902 3.607 4.188 1.00 0.00 C ATOM 261 CD2 LEU A 16 -1.503 4.600 2.378 1.00 0.00 C ATOM 0 H LEU A 16 0.010 2.508 1.185 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.055 1.758 3.781 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.297 2.266 1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.212 1.590 2.412 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.539 4.012 2.178 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.104 4.616 4.548 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.761 2.969 4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.023 3.210 4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.742 5.591 2.763 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.590 4.238 2.850 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.357 4.655 1.299 1.00 0.00 H new ATOM 273 N ILE A 17 -0.905 -0.387 1.258 1.00 0.00 N ATOM 274 CA ILE A 17 -0.901 -1.820 1.015 1.00 0.00 C ATOM 275 C ILE A 17 0.283 -2.463 1.731 1.00 0.00 C ATOM 276 O ILE A 17 0.301 -3.673 1.977 1.00 0.00 O ATOM 277 CB ILE A 17 -0.890 -2.172 -0.490 1.00 0.00 C ATOM 278 CG1 ILE A 17 -2.222 -1.782 -1.143 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.620 -3.658 -0.694 1.00 0.00 C ATOM 280 CD1 ILE A 17 -2.584 -0.321 -0.993 1.00 0.00 C ATOM 0 H ILE A 17 -0.734 0.197 0.439 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.831 -2.221 1.417 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.089 -1.606 -0.965 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.178 -2.026 -2.204 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.017 -2.388 -0.709 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.617 -3.884 -1.760 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.349 -3.914 -0.266 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.399 -4.240 -0.202 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.539 -0.131 -1.483 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.663 -0.073 0.065 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.811 0.294 -1.453 1.00 0.00 H new ATOM 292 N THR A 18 1.251 -1.638 2.107 1.00 0.00 N ATOM 293 CA THR A 18 2.410 -2.134 2.836 1.00 0.00 C ATOM 294 C THR A 18 2.072 -2.281 4.314 1.00 0.00 C ATOM 295 O THR A 18 2.448 -3.267 4.948 1.00 0.00 O ATOM 296 CB THR A 18 3.616 -1.216 2.642 1.00 0.00 C ATOM 297 OG1 THR A 18 4.015 -1.207 1.284 1.00 0.00 O ATOM 298 CG2 THR A 18 4.819 -1.616 3.469 1.00 0.00 C ATOM 0 H THR A 18 1.258 -0.635 1.922 1.00 0.00 H new ATOM 0 HA THR A 18 2.675 -3.114 2.439 1.00 0.00 H new ATOM 0 HB THR A 18 3.286 -0.230 2.970 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.741 -0.363 0.868 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.637 -0.921 3.281 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.558 -1.591 4.527 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.130 -2.624 3.195 1.00 0.00 H new ATOM 306 N VAL A 19 1.350 -1.303 4.862 1.00 0.00 N ATOM 307 CA VAL A 19 0.961 -1.355 6.266 1.00 0.00 C ATOM 308 C VAL A 19 0.159 -2.619 6.577 1.00 0.00 C ATOM 309 O VAL A 19 0.549 -3.405 7.441 1.00 0.00 O ATOM 310 CB VAL A 19 0.137 -0.117 6.687 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.329 -0.243 8.131 1.00 0.00 C ATOM 312 CG2 VAL A 19 0.954 1.153 6.507 1.00 0.00 C ATOM 0 H VAL A 19 1.027 -0.476 4.360 1.00 0.00 H new ATOM 0 HA VAL A 19 1.889 -1.367 6.838 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.742 -0.061 6.045 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.907 0.640 8.405 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.952 -1.131 8.236 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.537 -0.328 8.787 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.358 2.015 6.808 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.851 1.099 7.124 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.239 1.257 5.460 1.00 0.00 H new ATOM 322 N ILE A 20 -0.976 -2.807 5.897 1.00 0.00 N ATOM 323 CA ILE A 20 -1.811 -3.959 6.147 1.00 0.00 C ATOM 324 C ILE A 20 -1.066 -5.264 5.852 1.00 0.00 C ATOM 325 O ILE A 20 -1.128 -6.207 6.639 1.00 0.00 O ATOM 326 CB ILE A 20 -3.124 -3.900 5.335 1.00 0.00 C ATOM 327 CG1 ILE A 20 -2.930 -4.264 3.871 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.749 -2.519 5.448 1.00 0.00 C ATOM 329 CD1 ILE A 20 -2.095 -3.291 3.112 1.00 0.00 C ATOM 0 H ILE A 20 -1.326 -2.175 5.177 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.066 -3.939 7.207 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.793 -4.646 5.764 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.468 -5.249 3.810 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.907 -4.340 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.674 -2.490 4.872 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.966 -2.303 6.494 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.056 -1.773 5.060 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.003 -3.620 2.077 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.566 -2.308 3.140 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.105 -3.232 3.563 1.00 0.00 H new ATOM 341 N LEU A 21 -0.354 -5.322 4.724 1.00 0.00 N ATOM 342 CA LEU A 21 0.391 -6.524 4.363 1.00 0.00 C ATOM 343 C LEU A 21 1.285 -6.975 5.514 1.00 0.00 C ATOM 344 O LEU A 21 1.498 -8.170 5.721 1.00 0.00 O ATOM 345 CB LEU A 21 1.237 -6.269 3.113 1.00 0.00 C ATOM 346 CG LEU A 21 2.066 -7.463 2.638 1.00 0.00 C ATOM 347 CD1 LEU A 21 1.163 -8.641 2.304 1.00 0.00 C ATOM 348 CD2 LEU A 21 2.911 -7.077 1.433 1.00 0.00 C ATOM 0 H LEU A 21 -0.279 -4.558 4.053 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.326 -7.317 4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.577 -5.959 2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.910 -5.435 3.312 1.00 0.00 H new ATOM 0 HG LEU A 21 2.734 -7.763 3.445 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.770 -9.481 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.601 -8.932 3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.470 -8.355 1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.495 -7.938 1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.260 -6.752 0.621 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.584 -6.264 1.706 1.00 0.00 H new ATOM 360 N MET A 22 1.802 -6.008 6.261 1.00 0.00 N ATOM 361 CA MET A 22 2.676 -6.291 7.392 1.00 0.00 C ATOM 362 C MET A 22 1.880 -6.362 8.694 1.00 0.00 C ATOM 363 O MET A 22 2.320 -6.978 9.664 1.00 0.00 O ATOM 364 CB MET A 22 3.754 -5.210 7.496 1.00 0.00 C ATOM 365 CG MET A 22 4.774 -5.454 8.596 1.00 0.00 C ATOM 366 SD MET A 22 5.718 -6.969 8.342 1.00 0.00 S ATOM 367 CE MET A 22 6.828 -6.916 9.747 1.00 0.00 C ATOM 0 H MET A 22 1.630 -5.015 6.103 1.00 0.00 H new ATOM 0 HA MET A 22 3.148 -7.260 7.229 1.00 0.00 H new ATOM 0 HB2 MET A 22 4.275 -5.139 6.541 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.273 -4.247 7.669 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.459 -4.607 8.646 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.262 -5.506 9.557 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.093 -7.932 10.040 1.00 0.00 H new ATOM 0 HE2 MET A 22 7.731 -6.369 9.477 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.336 -6.415 10.581 1.00 0.00 H new ATOM 377 N TRP A 23 0.704 -5.739 8.710 1.00 0.00 N ATOM 378 CA TRP A 23 -0.141 -5.743 9.895 1.00 0.00 C ATOM 379 C TRP A 23 -0.856 -7.078 10.041 1.00 0.00 C ATOM 380 O TRP A 23 -1.376 -7.402 11.108 1.00 0.00 O ATOM 381 CB TRP A 23 -1.152 -4.597 9.843 1.00 0.00 C ATOM 382 CG TRP A 23 -2.026 -4.521 11.058 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.619 -4.364 12.351 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.454 -4.594 11.092 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.709 -4.341 13.189 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.847 -4.480 12.438 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.437 -4.747 10.113 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -5.184 -4.511 12.829 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.764 -4.779 10.501 1.00 0.00 C ATOM 390 CH2 TRP A 23 -6.127 -4.662 11.849 1.00 0.00 C ATOM 0 H TRP A 23 0.318 -5.227 7.917 1.00 0.00 H new ATOM 0 HA TRP A 23 0.497 -5.598 10.767 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.617 -3.654 9.730 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.779 -4.715 8.960 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.591 -4.271 12.670 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.676 -4.237 14.203 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.166 -4.839 9.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.466 -4.419 13.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.533 -4.896 9.752 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.172 -4.692 12.120 1.00 0.00 H new ATOM 401 N LEU A 24 -0.860 -7.857 8.966 1.00 0.00 N ATOM 402 CA LEU A 24 -1.488 -9.169 8.980 1.00 0.00 C ATOM 403 C LEU A 24 -0.436 -10.268 8.874 1.00 0.00 C ATOM 404 O LEU A 24 -0.586 -11.339 9.462 1.00 0.00 O ATOM 405 CB LEU A 24 -2.519 -9.322 7.852 1.00 0.00 C ATOM 406 CG LEU A 24 -3.782 -8.461 7.972 1.00 0.00 C ATOM 407 CD1 LEU A 24 -4.466 -8.700 9.308 1.00 0.00 C ATOM 408 CD2 LEU A 24 -3.471 -6.985 7.781 1.00 0.00 C ATOM 0 H LEU A 24 -0.435 -7.601 8.075 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.014 -9.264 9.930 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.031 -9.085 6.907 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.820 -10.368 7.802 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.464 -8.758 7.175 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.360 -8.080 9.375 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.745 -9.750 9.391 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.784 -8.441 10.118 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.389 -6.405 7.873 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.760 -6.662 8.541 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.040 -6.829 6.792 1.00 0.00 H new ATOM 420 N LEU A 25 0.629 -9.997 8.125 1.00 0.00 N ATOM 421 CA LEU A 25 1.701 -10.968 7.954 1.00 0.00 C ATOM 422 C LEU A 25 2.376 -11.243 9.287 1.00 0.00 C ATOM 423 O LEU A 25 2.688 -12.385 9.622 1.00 0.00 O ATOM 424 CB LEU A 25 2.716 -10.465 6.917 1.00 0.00 C ATOM 425 CG LEU A 25 3.867 -11.421 6.573 1.00 0.00 C ATOM 426 CD1 LEU A 25 4.713 -10.842 5.450 1.00 0.00 C ATOM 427 CD2 LEU A 25 4.739 -11.696 7.790 1.00 0.00 C ATOM 0 H LEU A 25 0.771 -9.117 7.630 1.00 0.00 H new ATOM 0 HA LEU A 25 1.277 -11.902 7.587 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.179 -10.231 5.998 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.144 -9.531 7.282 1.00 0.00 H new ATOM 0 HG LEU A 25 3.431 -12.365 6.246 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.526 -11.529 5.215 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.093 -10.697 4.565 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.127 -9.884 5.763 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.545 -12.376 7.514 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.163 -10.760 8.153 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.135 -12.150 8.576 1.00 0.00 H new ATOM 439 N VAL A 26 2.588 -10.183 10.041 1.00 0.00 N ATOM 440 CA VAL A 26 3.223 -10.285 11.350 1.00 0.00 C ATOM 441 C VAL A 26 2.366 -11.082 12.321 1.00 0.00 C ATOM 442 O VAL A 26 2.877 -11.766 13.208 1.00 0.00 O ATOM 443 CB VAL A 26 3.508 -8.895 11.951 1.00 0.00 C ATOM 444 CG1 VAL A 26 4.161 -9.019 13.321 1.00 0.00 C ATOM 445 CG2 VAL A 26 4.384 -8.083 11.012 1.00 0.00 C ATOM 0 H VAL A 26 2.330 -9.234 9.772 1.00 0.00 H new ATOM 0 HA VAL A 26 4.169 -10.805 11.198 1.00 0.00 H new ATOM 0 HB VAL A 26 2.558 -8.375 12.076 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.352 -8.025 13.724 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.496 -9.562 13.993 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.103 -9.560 13.228 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.577 -7.104 11.450 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.329 -8.603 10.855 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.875 -7.959 10.056 1.00 0.00 H new ATOM 455 N ARG A 27 1.064 -10.984 12.143 1.00 0.00 N ATOM 456 CA ARG A 27 0.116 -11.689 12.999 1.00 0.00 C ATOM 457 C ARG A 27 0.304 -13.199 12.902 1.00 0.00 C ATOM 458 O ARG A 27 -0.049 -13.935 13.823 1.00 0.00 O ATOM 459 CB ARG A 27 -1.320 -11.314 12.631 1.00 0.00 C ATOM 460 CG ARG A 27 -1.620 -9.834 12.797 1.00 0.00 C ATOM 461 CD ARG A 27 -3.061 -9.513 12.435 1.00 0.00 C ATOM 462 NE ARG A 27 -4.010 -10.241 13.274 1.00 0.00 N ATOM 463 CZ ARG A 27 -5.332 -10.131 13.167 1.00 0.00 C ATOM 464 NH1 ARG A 27 -5.866 -9.318 12.265 1.00 0.00 N ATOM 465 NH2 ARG A 27 -6.122 -10.835 13.965 1.00 0.00 N ATOM 0 H ARG A 27 0.631 -10.421 11.411 1.00 0.00 H new ATOM 0 HA ARG A 27 0.308 -11.386 14.028 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.509 -11.601 11.597 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.008 -11.888 13.252 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.428 -9.536 13.828 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.947 -9.252 12.167 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.231 -8.442 12.540 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.236 -9.762 11.389 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.637 -10.871 13.984 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.263 -8.773 11.649 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.880 -9.238 12.188 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.717 -11.461 14.661 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.135 -10.751 13.883 1.00 0.00 H new ATOM 479 N SER A 28 0.858 -13.657 11.781 1.00 0.00 N ATOM 480 CA SER A 28 1.089 -15.080 11.564 1.00 0.00 C ATOM 481 C SER A 28 -0.235 -15.820 11.421 1.00 0.00 C ATOM 482 O SER A 28 -0.592 -16.648 12.260 1.00 0.00 O ATOM 483 CB SER A 28 1.910 -15.679 12.712 1.00 0.00 C ATOM 484 OG SER A 28 3.166 -15.035 12.830 1.00 0.00 O ATOM 0 H SER A 28 1.155 -13.060 11.009 1.00 0.00 H new ATOM 0 HA SER A 28 1.655 -15.195 10.640 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.359 -15.582 13.647 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.059 -16.745 12.539 1.00 0.00 H new ATOM 0 HG SER A 28 3.030 -14.090 13.049 1.00 0.00 H new ATOM 490 N TYR A 29 -0.956 -15.507 10.348 1.00 0.00 N ATOM 491 CA TYR A 29 -2.251 -16.127 10.069 1.00 0.00 C ATOM 492 C TYR A 29 -2.289 -17.609 10.436 1.00 0.00 C ATOM 493 O TYR A 29 -3.277 -18.088 10.989 1.00 0.00 O ATOM 494 CB TYR A 29 -2.648 -15.884 8.604 1.00 0.00 C ATOM 495 CG TYR A 29 -1.512 -16.022 7.601 1.00 0.00 C ATOM 496 CD1 TYR A 29 -0.823 -17.217 7.420 1.00 0.00 C ATOM 497 CD2 TYR A 29 -1.129 -14.928 6.832 1.00 0.00 C ATOM 498 CE1 TYR A 29 0.208 -17.316 6.504 1.00 0.00 C ATOM 499 CE2 TYR A 29 -0.099 -15.022 5.915 1.00 0.00 C ATOM 500 CZ TYR A 29 0.565 -16.217 5.755 1.00 0.00 C ATOM 501 OH TYR A 29 1.591 -16.314 4.843 1.00 0.00 O ATOM 0 H TYR A 29 -0.663 -14.822 9.651 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.991 -15.649 10.711 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.438 -16.586 8.336 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.069 -14.882 8.518 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.098 -18.082 8.005 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.646 -13.988 6.954 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.731 -18.252 6.376 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.184 -14.162 5.327 1.00 0.00 H new ATOM 0 HH TYR A 29 1.715 -15.450 4.397 1.00 0.00 H new ATOM 511 N GLN A 30 -1.196 -18.297 10.153 1.00 0.00 N ATOM 512 CA GLN A 30 -1.016 -19.728 10.458 1.00 0.00 C ATOM 513 C GLN A 30 -0.208 -20.409 9.359 1.00 0.00 C ATOM 514 O GLN A 30 0.288 -19.754 8.442 1.00 0.00 O ATOM 515 CB GLN A 30 -2.335 -20.501 10.667 1.00 0.00 C ATOM 516 CG GLN A 30 -3.169 -20.760 9.412 1.00 0.00 C ATOM 517 CD GLN A 30 -3.673 -19.509 8.727 1.00 0.00 C ATOM 518 OE1 GLN A 30 -2.903 -18.733 8.175 1.00 0.00 O ATOM 519 NE2 GLN A 30 -4.980 -19.299 8.781 1.00 0.00 N ATOM 0 H GLN A 30 -0.386 -17.879 9.696 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.481 -19.756 11.407 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.101 -21.461 11.127 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.948 -19.947 11.378 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.569 -21.331 8.703 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.023 -21.382 9.680 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.586 -19.972 9.251 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.381 -18.465 8.352 1.00 0.00 H new ATOM 528 N TYR A 31 -0.076 -21.727 9.460 1.00 0.00 N ATOM 529 CA TYR A 31 0.673 -22.499 8.476 1.00 0.00 C ATOM 530 C TYR A 31 -0.220 -22.869 7.295 1.00 0.00 C ATOM 531 O TYR A 31 0.001 -22.322 6.193 1.00 0.00 O ATOM 532 CB TYR A 31 1.239 -23.767 9.123 1.00 0.00 C ATOM 533 CG TYR A 31 2.114 -24.608 8.211 1.00 0.00 C ATOM 534 CD1 TYR A 31 2.421 -24.200 6.914 1.00 0.00 C ATOM 535 CD2 TYR A 31 2.641 -25.814 8.657 1.00 0.00 C ATOM 536 CE1 TYR A 31 3.223 -24.972 6.095 1.00 0.00 C ATOM 537 CE2 TYR A 31 3.444 -26.589 7.842 1.00 0.00 C ATOM 538 CZ TYR A 31 3.732 -26.164 6.563 1.00 0.00 C ATOM 539 OH TYR A 31 4.532 -26.933 5.749 1.00 0.00 O ATOM 540 OXT TYR A 31 -1.132 -23.701 7.481 1.00 0.00 O ATOM 0 H TYR A 31 -0.478 -22.283 10.214 1.00 0.00 H new ATOM 0 HA TYR A 31 1.498 -21.888 8.110 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.820 -23.483 10.000 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.409 -24.380 9.475 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.026 -23.266 6.543 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.419 -26.152 9.659 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.450 -24.642 5.092 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.844 -27.524 8.206 1.00 0.00 H new ATOM 0 HH TYR A 31 4.809 -27.740 6.231 1.00 0.00 H new TER 550 TYR A 31