USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 153 hydrogens (5 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 40 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 41 ASN : amide:sc= -7.59! C(o=-7.6!,f=-6.5!) USER MOD Single : A 44 GLN : amide:sc= -0.0987 K(o=-0.099,f=-1.6!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0006) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -89:sc= -2.3! USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 13.579 -2.652 5.641 1.00 0.00 C HETATM 2 O ACE A 33 13.272 -3.805 5.870 1.00 0.00 O HETATM 3 CH3 ACE A 33 14.747 -2.312 4.713 1.00 0.00 C HETATM 0 H1 ACE A 33 14.384 -1.721 3.873 1.00 0.00 H new HETATM 0 H2 ACE A 33 15.494 -1.740 5.263 1.00 0.00 H new HETATM 0 H3 ACE A 33 15.196 -3.233 4.341 1.00 0.00 H new ATOM 7 N PHE A 34 12.923 -1.658 6.177 1.00 0.00 N ATOM 8 CA PHE A 34 11.776 -1.929 7.091 1.00 0.00 C ATOM 9 C PHE A 34 10.528 -1.183 6.613 1.00 0.00 C ATOM 10 O PHE A 34 10.110 -0.219 7.222 1.00 0.00 O ATOM 11 CB PHE A 34 12.222 -1.404 8.456 1.00 0.00 C ATOM 12 CG PHE A 34 13.361 -2.247 8.976 1.00 0.00 C ATOM 13 CD1 PHE A 34 13.335 -3.638 8.818 1.00 0.00 C ATOM 14 CD2 PHE A 34 14.445 -1.636 9.619 1.00 0.00 C ATOM 15 CE1 PHE A 34 14.392 -4.418 9.301 1.00 0.00 C ATOM 16 CE2 PHE A 34 15.502 -2.416 10.102 1.00 0.00 C ATOM 17 CZ PHE A 34 15.475 -3.807 9.944 1.00 0.00 C ATOM 0 H PHE A 34 13.131 -0.672 6.022 1.00 0.00 H new ATOM 0 HA PHE A 34 11.519 -2.988 7.125 1.00 0.00 H new ATOM 0 HB2 PHE A 34 12.535 -0.363 8.372 1.00 0.00 H new ATOM 0 HB3 PHE A 34 11.388 -1.430 9.157 1.00 0.00 H new ATOM 0 HD1 PHE A 34 12.499 -4.109 8.323 1.00 0.00 H new ATOM 0 HD2 PHE A 34 14.465 -0.563 9.742 1.00 0.00 H new ATOM 0 HE1 PHE A 34 14.372 -5.491 9.178 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.339 -1.945 10.597 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.290 -4.409 10.318 1.00 0.00 H new ATOM 27 N PRO A 35 9.972 -1.662 5.535 1.00 0.00 N ATOM 28 CA PRO A 35 8.752 -1.002 4.998 1.00 0.00 C ATOM 29 C PRO A 35 7.703 -0.836 6.103 1.00 0.00 C ATOM 30 O PRO A 35 6.800 -0.030 5.998 1.00 0.00 O ATOM 31 CB PRO A 35 8.258 -1.962 3.920 1.00 0.00 C ATOM 32 CG PRO A 35 8.800 -3.293 4.315 1.00 0.00 C ATOM 33 CD PRO A 35 10.095 -3.041 5.041 1.00 0.00 C ATOM 0 HA PRO A 35 8.947 -0.003 4.609 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.169 -1.977 3.873 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.616 -1.667 2.934 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.095 -3.822 4.956 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.965 -3.919 3.438 1.00 0.00 H new ATOM 0 HD2 PRO A 35 10.235 -3.746 5.860 1.00 0.00 H new ATOM 0 HD3 PRO A 35 10.952 -3.150 4.376 1.00 0.00 H new ATOM 41 N ARG A 36 7.814 -1.594 7.161 1.00 0.00 N ATOM 42 CA ARG A 36 6.823 -1.479 8.269 1.00 0.00 C ATOM 43 C ARG A 36 6.863 -0.074 8.880 1.00 0.00 C ATOM 44 O ARG A 36 5.888 0.400 9.431 1.00 0.00 O ATOM 45 CB ARG A 36 7.261 -2.519 9.301 1.00 0.00 C ATOM 46 CG ARG A 36 7.179 -3.917 8.687 1.00 0.00 C ATOM 47 CD ARG A 36 7.564 -4.957 9.741 1.00 0.00 C ATOM 48 NE ARG A 36 7.650 -6.244 8.995 1.00 0.00 N ATOM 49 CZ ARG A 36 6.570 -6.782 8.500 1.00 0.00 C ATOM 50 NH1 ARG A 36 5.676 -7.302 9.296 1.00 0.00 N ATOM 51 NH2 ARG A 36 6.383 -6.800 7.208 1.00 0.00 N ATOM 0 H ARG A 36 8.548 -2.287 7.305 1.00 0.00 H new ATOM 0 HA ARG A 36 5.803 -1.646 7.924 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.280 -2.314 9.629 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.624 -2.461 10.184 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.169 -4.108 8.323 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.846 -3.989 7.828 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.515 -4.709 10.212 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.819 -5.009 10.535 1.00 0.00 H new ATOM 0 HE ARG A 36 8.552 -6.704 8.872 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.822 -7.288 10.305 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.831 -7.723 8.909 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.082 -6.393 6.586 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.538 -7.221 6.821 1.00 0.00 H new ATOM 65 N ILE A 37 7.982 0.592 8.798 1.00 0.00 N ATOM 66 CA ILE A 37 8.081 1.960 9.388 1.00 0.00 C ATOM 67 C ILE A 37 7.071 2.906 8.726 1.00 0.00 C ATOM 68 O ILE A 37 6.016 2.489 8.290 1.00 0.00 O ATOM 69 CB ILE A 37 9.520 2.408 9.121 1.00 0.00 C ATOM 70 CG1 ILE A 37 9.818 2.322 7.624 1.00 0.00 C ATOM 71 CG2 ILE A 37 10.485 1.498 9.884 1.00 0.00 C ATOM 72 CD1 ILE A 37 9.977 3.734 7.061 1.00 0.00 C ATOM 0 H ILE A 37 8.832 0.250 8.349 1.00 0.00 H new ATOM 0 HA ILE A 37 7.852 1.967 10.454 1.00 0.00 H new ATOM 0 HB ILE A 37 9.645 3.438 9.455 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.728 1.746 7.455 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.010 1.801 7.110 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.511 1.815 9.695 1.00 0.00 H new ATOM 0 HG22 ILE A 37 10.277 1.561 10.952 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.356 0.469 9.549 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.190 3.678 5.993 1.00 0.00 H new ATOM 0 HD12 ILE A 37 9.055 4.294 7.219 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.799 4.238 7.569 1.00 0.00 H new ATOM 84 N TRP A 38 7.367 4.179 8.666 1.00 0.00 N ATOM 85 CA TRP A 38 6.396 5.134 8.053 1.00 0.00 C ATOM 86 C TRP A 38 6.066 4.730 6.614 1.00 0.00 C ATOM 87 O TRP A 38 5.023 5.077 6.094 1.00 0.00 O ATOM 88 CB TRP A 38 7.069 6.510 8.103 1.00 0.00 C ATOM 89 CG TRP A 38 8.303 6.520 7.260 1.00 0.00 C ATOM 90 CD1 TRP A 38 9.567 6.594 7.739 1.00 0.00 C ATOM 91 CD2 TRP A 38 8.418 6.473 5.807 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.450 6.583 6.675 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.791 6.511 5.463 1.00 0.00 C ATOM 94 CE3 TRP A 38 7.477 6.398 4.764 1.00 0.00 C ATOM 95 CZ2 TRP A 38 10.215 6.476 4.134 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.901 6.364 3.425 1.00 0.00 C ATOM 97 CH2 TRP A 38 9.266 6.403 3.111 1.00 0.00 C ATOM 0 H TRP A 38 8.231 4.596 9.012 1.00 0.00 H new ATOM 0 HA TRP A 38 5.449 5.140 8.592 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.375 7.274 7.752 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.323 6.760 9.133 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.841 6.652 8.782 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.464 6.623 6.773 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.422 6.366 4.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.268 6.505 3.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.170 6.307 2.632 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.584 6.377 2.079 1.00 0.00 H new ATOM 108 N LEU A 39 6.921 3.987 5.966 1.00 0.00 N ATOM 109 CA LEU A 39 6.609 3.566 4.572 1.00 0.00 C ATOM 110 C LEU A 39 5.256 2.868 4.566 1.00 0.00 C ATOM 111 O LEU A 39 4.529 2.899 3.593 1.00 0.00 O ATOM 112 CB LEU A 39 7.721 2.596 4.177 1.00 0.00 C ATOM 113 CG LEU A 39 7.557 2.217 2.705 1.00 0.00 C ATOM 114 CD1 LEU A 39 8.034 3.373 1.825 1.00 0.00 C ATOM 115 CD2 LEU A 39 8.384 0.968 2.402 1.00 0.00 C ATOM 0 H LEU A 39 7.812 3.657 6.337 1.00 0.00 H new ATOM 0 HA LEU A 39 6.559 4.404 3.876 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.696 3.055 4.340 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.681 1.704 4.802 1.00 0.00 H new ATOM 0 HG LEU A 39 6.506 2.013 2.498 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.917 3.103 0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.441 4.262 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.084 3.579 2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.266 0.699 1.352 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.435 1.169 2.609 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.042 0.144 3.028 1.00 0.00 H new ATOM 127 N HIS A 40 4.906 2.252 5.660 1.00 0.00 N ATOM 128 CA HIS A 40 3.591 1.569 5.737 1.00 0.00 C ATOM 129 C HIS A 40 2.480 2.608 5.582 1.00 0.00 C ATOM 130 O HIS A 40 1.400 2.312 5.112 1.00 0.00 O ATOM 131 CB HIS A 40 3.554 0.932 7.126 1.00 0.00 C ATOM 132 CG HIS A 40 2.304 0.108 7.262 1.00 0.00 C ATOM 133 ND1 HIS A 40 2.094 -1.043 6.519 1.00 0.00 N ATOM 134 CD2 HIS A 40 1.185 0.258 8.044 1.00 0.00 C ATOM 135 CE1 HIS A 40 0.892 -1.537 6.866 1.00 0.00 C ATOM 136 NE2 HIS A 40 0.295 -0.782 7.793 1.00 0.00 N ATOM 0 H HIS A 40 5.476 2.193 6.504 1.00 0.00 H new ATOM 0 HA HIS A 40 3.451 0.822 4.956 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.434 0.306 7.275 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.579 1.705 7.894 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.021 1.061 8.747 1.00 0.00 H new ATOM 0 HE1 HIS A 40 0.462 -2.434 6.447 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.617 -0.935 8.224 1.00 0.00 H new ATOM 144 N ASN A 41 2.746 3.832 5.961 1.00 0.00 N ATOM 145 CA ASN A 41 1.711 4.894 5.819 1.00 0.00 C ATOM 146 C ASN A 41 1.298 5.003 4.351 1.00 0.00 C ATOM 147 O ASN A 41 0.130 5.068 4.023 1.00 0.00 O ATOM 148 CB ASN A 41 2.387 6.191 6.271 1.00 0.00 C ATOM 149 CG ASN A 41 3.119 5.968 7.596 1.00 0.00 C ATOM 150 OD1 ASN A 41 2.848 5.019 8.304 1.00 0.00 O ATOM 151 ND2 ASN A 41 4.043 6.817 7.963 1.00 0.00 N ATOM 0 H ASN A 41 3.633 4.139 6.361 1.00 0.00 H new ATOM 0 HA ASN A 41 0.818 4.682 6.406 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.091 6.528 5.510 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.642 6.978 6.386 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.537 6.683 8.845 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.269 7.613 7.367 1.00 0.00 H new ATOM 158 N LEU A 42 2.256 5.018 3.464 1.00 0.00 N ATOM 159 CA LEU A 42 1.930 5.118 2.014 1.00 0.00 C ATOM 160 C LEU A 42 0.993 3.977 1.621 1.00 0.00 C ATOM 161 O LEU A 42 0.061 4.154 0.861 1.00 0.00 O ATOM 162 CB LEU A 42 3.272 4.983 1.289 1.00 0.00 C ATOM 163 CG LEU A 42 4.241 6.060 1.788 1.00 0.00 C ATOM 164 CD1 LEU A 42 5.515 6.028 0.941 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.583 7.437 1.670 1.00 0.00 C ATOM 0 H LEU A 42 3.251 4.965 3.682 1.00 0.00 H new ATOM 0 HA LEU A 42 1.430 6.053 1.762 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.693 3.993 1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.126 5.082 0.213 1.00 0.00 H new ATOM 0 HG LEU A 42 4.492 5.868 2.831 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.206 6.793 1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.984 5.048 1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.263 6.220 -0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.274 8.202 2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.331 7.632 0.628 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.675 7.459 2.273 1.00 0.00 H new ATOM 177 N GLY A 43 1.235 2.806 2.138 1.00 0.00 N ATOM 178 CA GLY A 43 0.362 1.645 1.806 1.00 0.00 C ATOM 179 C GLY A 43 -1.100 2.017 2.059 1.00 0.00 C ATOM 180 O GLY A 43 -2.000 1.495 1.432 1.00 0.00 O ATOM 0 H GLY A 43 2.002 2.601 2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.500 1.359 0.763 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.639 0.783 2.413 1.00 0.00 H new ATOM 184 N GLN A 44 -1.344 2.918 2.971 1.00 0.00 N ATOM 185 CA GLN A 44 -2.751 3.321 3.261 1.00 0.00 C ATOM 186 C GLN A 44 -3.411 3.876 1.996 1.00 0.00 C ATOM 187 O GLN A 44 -4.585 3.674 1.756 1.00 0.00 O ATOM 188 CB GLN A 44 -2.639 4.413 4.327 1.00 0.00 C ATOM 189 CG GLN A 44 -2.097 3.809 5.624 1.00 0.00 C ATOM 190 CD GLN A 44 -1.932 4.913 6.670 1.00 0.00 C ATOM 191 OE1 GLN A 44 -1.945 6.083 6.341 1.00 0.00 O ATOM 192 NE2 GLN A 44 -1.775 4.589 7.923 1.00 0.00 N ATOM 0 H GLN A 44 -0.632 3.392 3.527 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.360 2.482 3.598 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.979 5.208 3.980 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.615 4.864 4.504 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.778 3.042 5.993 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.139 3.322 5.439 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.764 3.607 8.198 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.663 5.318 8.628 1.00 0.00 H new ATOM 201 N HIS A 45 -2.665 4.578 1.187 1.00 0.00 N ATOM 202 CA HIS A 45 -3.247 5.150 -0.062 1.00 0.00 C ATOM 203 C HIS A 45 -3.896 4.046 -0.905 1.00 0.00 C ATOM 204 O HIS A 45 -4.977 4.212 -1.433 1.00 0.00 O ATOM 205 CB HIS A 45 -2.058 5.767 -0.802 1.00 0.00 C ATOM 206 CG HIS A 45 -2.537 6.439 -2.059 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.349 7.563 -2.035 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.326 6.159 -3.386 1.00 0.00 C ATOM 209 CE1 HIS A 45 -3.594 7.915 -3.311 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.994 7.091 -4.174 1.00 0.00 N ATOM 0 H HIS A 45 -1.677 4.781 1.337 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.026 5.884 0.144 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.554 6.490 -0.161 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.329 4.995 -1.046 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.731 5.339 -3.762 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.201 8.760 -3.601 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.020 7.135 -5.193 1.00 0.00 H new ATOM 218 N ILE A 46 -3.245 2.923 -1.035 1.00 0.00 N ATOM 219 CA ILE A 46 -3.827 1.813 -1.846 1.00 0.00 C ATOM 220 C ILE A 46 -5.169 1.368 -1.257 1.00 0.00 C ATOM 221 O ILE A 46 -6.113 1.102 -1.974 1.00 0.00 O ATOM 222 CB ILE A 46 -2.802 0.682 -1.763 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.530 1.089 -2.511 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.385 -0.582 -2.398 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.424 0.069 -2.233 1.00 0.00 C ATOM 0 H ILE A 46 -2.336 2.725 -0.616 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.020 2.114 -2.876 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.561 0.486 -0.718 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.727 1.144 -3.582 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.211 2.082 -2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.655 -1.389 -2.339 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.290 -0.873 -1.865 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.626 -0.386 -3.443 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.481 0.360 -2.766 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.220 0.036 -1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.744 -0.916 -2.572 1.00 0.00 H new ATOM 237 N TYR A 47 -5.263 1.285 0.043 1.00 0.00 N ATOM 238 CA TYR A 47 -6.547 0.856 0.673 1.00 0.00 C ATOM 239 C TYR A 47 -7.716 1.661 0.097 1.00 0.00 C ATOM 240 O TYR A 47 -8.791 1.140 -0.123 1.00 0.00 O ATOM 241 CB TYR A 47 -6.376 1.158 2.163 1.00 0.00 C ATOM 242 CG TYR A 47 -7.557 0.610 2.926 1.00 0.00 C ATOM 243 CD1 TYR A 47 -7.569 -0.729 3.335 1.00 0.00 C ATOM 244 CD2 TYR A 47 -8.643 1.442 3.226 1.00 0.00 C ATOM 245 CE1 TYR A 47 -8.667 -1.236 4.041 1.00 0.00 C ATOM 246 CE2 TYR A 47 -9.740 0.935 3.933 1.00 0.00 C ATOM 247 CZ TYR A 47 -9.753 -0.404 4.341 1.00 0.00 C ATOM 248 OH TYR A 47 -10.835 -0.904 5.036 1.00 0.00 O ATOM 0 H TYR A 47 -4.508 1.495 0.696 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.764 -0.196 0.490 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.452 0.712 2.532 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.295 2.234 2.320 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.731 -1.371 3.106 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.634 2.475 2.912 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -8.676 -2.269 4.354 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -10.577 1.578 4.164 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.500 -0.195 5.161 1.00 0.00 H new ATOM 258 N GLU A 48 -7.514 2.927 -0.148 1.00 0.00 N ATOM 259 CA GLU A 48 -8.617 3.763 -0.707 1.00 0.00 C ATOM 260 C GLU A 48 -9.010 3.264 -2.100 1.00 0.00 C ATOM 261 O GLU A 48 -10.160 3.319 -2.488 1.00 0.00 O ATOM 262 CB GLU A 48 -8.041 5.177 -0.789 1.00 0.00 C ATOM 263 CG GLU A 48 -7.769 5.702 0.622 1.00 0.00 C ATOM 264 CD GLU A 48 -7.319 7.163 0.542 1.00 0.00 C ATOM 265 OE1 GLU A 48 -7.087 7.630 -0.560 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.215 7.788 1.584 1.00 0.00 O ATOM 0 H GLU A 48 -6.635 3.419 0.014 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.515 3.722 -0.091 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.119 5.172 -1.370 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.739 5.836 -1.305 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.668 5.620 1.232 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.000 5.099 1.105 1.00 0.00 H new ATOM 273 N THR A 49 -8.064 2.777 -2.856 1.00 0.00 N ATOM 274 CA THR A 49 -8.389 2.277 -4.225 1.00 0.00 C ATOM 275 C THR A 49 -9.213 0.992 -4.131 1.00 0.00 C ATOM 276 O THR A 49 -10.220 0.836 -4.794 1.00 0.00 O ATOM 277 CB THR A 49 -7.039 1.999 -4.893 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.529 0.759 -4.432 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.051 3.115 -4.554 1.00 0.00 C ATOM 0 H THR A 49 -7.083 2.703 -2.587 1.00 0.00 H new ATOM 0 HA THR A 49 -8.977 2.998 -4.794 1.00 0.00 H new ATOM 0 HB THR A 49 -7.176 1.958 -5.974 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.998 0.905 -3.622 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.093 2.911 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.440 4.067 -4.914 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.914 3.164 -3.474 1.00 0.00 H new ATOM 287 N TYR A 50 -8.795 0.069 -3.308 1.00 0.00 N ATOM 288 CA TYR A 50 -9.555 -1.204 -3.167 1.00 0.00 C ATOM 289 C TYR A 50 -10.808 -0.972 -2.321 1.00 0.00 C ATOM 290 O TYR A 50 -11.756 -1.731 -2.372 1.00 0.00 O ATOM 291 CB TYR A 50 -8.598 -2.161 -2.457 1.00 0.00 C ATOM 292 CG TYR A 50 -7.505 -2.584 -3.411 1.00 0.00 C ATOM 293 CD1 TYR A 50 -6.391 -1.760 -3.612 1.00 0.00 C ATOM 294 CD2 TYR A 50 -7.606 -3.804 -4.092 1.00 0.00 C ATOM 295 CE1 TYR A 50 -5.377 -2.156 -4.494 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.592 -4.199 -4.975 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.478 -3.375 -5.176 1.00 0.00 C ATOM 298 OH TYR A 50 -4.479 -3.765 -6.044 1.00 0.00 O ATOM 0 H TYR A 50 -7.960 0.142 -2.727 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.885 -1.600 -4.127 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.164 -1.676 -1.583 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.141 -3.036 -2.099 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.313 -0.819 -3.087 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -8.465 -4.440 -3.937 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.517 -1.521 -4.648 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.670 -5.139 -5.501 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.705 -4.636 -6.433 1.00 0.00 H new ATOM 308 N GLY A 51 -10.818 0.075 -1.541 1.00 0.00 N ATOM 309 CA GLY A 51 -12.005 0.361 -0.691 1.00 0.00 C ATOM 310 C GLY A 51 -13.188 0.740 -1.583 1.00 0.00 C ATOM 311 O GLY A 51 -14.316 0.791 -1.136 1.00 0.00 O ATOM 0 H GLY A 51 -10.053 0.745 -1.457 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.254 -0.513 -0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.783 1.173 0.002 1.00 0.00 H new HETATM 315 N NH2 A 52 -12.973 1.012 -2.842 1.00 0.00 N TER 318 NH2 A 52