USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 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 HE2:sc= -7.8! C(o=-7.8!,f=-11!) USER MOD Single : A 41 ASN : amide:sc= -4.63! C(o=-4.6!,f=-6.4!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 1.400 0.359 13.274 1.00 0.00 C HETATM 2 O ACE A 33 1.932 0.373 14.367 1.00 0.00 O HETATM 3 CH3 ACE A 33 -0.048 -0.098 13.099 1.00 0.00 C HETATM 0 H1 ACE A 33 -0.638 0.716 12.677 1.00 0.00 H new HETATM 0 H2 ACE A 33 -0.080 -0.956 12.427 1.00 0.00 H new HETATM 0 H3 ACE A 33 -0.460 -0.380 14.068 1.00 0.00 H new ATOM 7 N PHE A 34 2.043 0.733 12.203 1.00 0.00 N ATOM 8 CA PHE A 34 3.459 1.191 12.298 1.00 0.00 C ATOM 9 C PHE A 34 3.613 2.577 11.666 1.00 0.00 C ATOM 10 O PHE A 34 4.087 2.704 10.554 1.00 0.00 O ATOM 11 CB PHE A 34 4.263 0.154 11.513 1.00 0.00 C ATOM 12 CG PHE A 34 4.242 -1.162 12.253 1.00 0.00 C ATOM 13 CD1 PHE A 34 3.112 -1.985 12.185 1.00 0.00 C ATOM 14 CD2 PHE A 34 5.353 -1.559 13.006 1.00 0.00 C ATOM 15 CE1 PHE A 34 3.090 -3.203 12.872 1.00 0.00 C ATOM 16 CE2 PHE A 34 5.332 -2.779 13.694 1.00 0.00 C ATOM 17 CZ PHE A 34 4.201 -3.601 13.626 1.00 0.00 C ATOM 0 H PHE A 34 1.648 0.741 11.263 1.00 0.00 H new ATOM 0 HA PHE A 34 3.796 1.275 13.331 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.841 0.030 10.516 1.00 0.00 H new ATOM 0 HB3 PHE A 34 5.290 0.495 11.385 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.256 -1.679 11.601 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.226 -0.925 13.057 1.00 0.00 H new ATOM 0 HE1 PHE A 34 2.217 -3.836 12.821 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.188 -3.085 14.277 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.185 -4.542 14.155 1.00 0.00 H new ATOM 27 N PRO A 35 3.209 3.575 12.403 1.00 0.00 N ATOM 28 CA PRO A 35 3.326 4.957 11.867 1.00 0.00 C ATOM 29 C PRO A 35 4.777 5.435 11.963 1.00 0.00 C ATOM 30 O PRO A 35 5.099 6.550 11.602 1.00 0.00 O ATOM 31 CB PRO A 35 2.428 5.785 12.779 1.00 0.00 C ATOM 32 CG PRO A 35 2.376 5.020 14.058 1.00 0.00 C ATOM 33 CD PRO A 35 2.518 3.564 13.701 1.00 0.00 C ATOM 0 HA PRO A 35 3.038 5.033 10.818 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.834 6.785 12.932 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.433 5.907 12.350 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.176 5.333 14.728 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.435 5.200 14.578 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.093 3.024 14.453 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.546 3.075 13.631 1.00 0.00 H new ATOM 41 N ARG A 36 5.654 4.601 12.455 1.00 0.00 N ATOM 42 CA ARG A 36 7.083 5.007 12.581 1.00 0.00 C ATOM 43 C ARG A 36 7.729 5.145 11.200 1.00 0.00 C ATOM 44 O ARG A 36 8.723 5.826 11.037 1.00 0.00 O ATOM 45 CB ARG A 36 7.755 3.872 13.359 1.00 0.00 C ATOM 46 CG ARG A 36 7.159 3.775 14.763 1.00 0.00 C ATOM 47 CD ARG A 36 7.853 2.643 15.525 1.00 0.00 C ATOM 48 NE ARG A 36 7.613 1.422 14.703 1.00 0.00 N ATOM 49 CZ ARG A 36 8.597 0.878 14.038 1.00 0.00 C ATOM 50 NH1 ARG A 36 9.793 0.831 14.561 1.00 0.00 N ATOM 51 NH2 ARG A 36 8.385 0.380 12.850 1.00 0.00 N ATOM 0 H ARG A 36 5.442 3.656 12.775 1.00 0.00 H new ATOM 0 HA ARG A 36 7.185 5.970 13.080 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.619 2.928 12.831 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.829 4.050 13.422 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.288 4.719 15.292 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.087 3.587 14.704 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.919 2.839 15.639 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.441 2.531 16.528 1.00 0.00 H new ATOM 0 HE ARG A 36 6.680 1.012 14.660 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.959 1.219 15.489 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.561 0.406 14.041 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.451 0.416 12.441 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.153 -0.045 12.331 1.00 0.00 H new ATOM 65 N ILE A 37 7.188 4.492 10.207 1.00 0.00 N ATOM 66 CA ILE A 37 7.796 4.579 8.846 1.00 0.00 C ATOM 67 C ILE A 37 6.771 5.030 7.803 1.00 0.00 C ATOM 68 O ILE A 37 5.749 4.403 7.604 1.00 0.00 O ATOM 69 CB ILE A 37 8.289 3.162 8.540 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.554 3.018 7.039 1.00 0.00 C ATOM 71 CG2 ILE A 37 7.227 2.148 8.968 1.00 0.00 C ATOM 72 CD1 ILE A 37 9.373 4.213 6.538 1.00 0.00 C ATOM 0 H ILE A 37 6.357 3.905 10.277 1.00 0.00 H new ATOM 0 HA ILE A 37 8.601 5.313 8.814 1.00 0.00 H new ATOM 0 HB ILE A 37 9.213 2.978 9.088 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.091 2.090 6.843 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.610 2.960 6.498 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.578 1.139 8.750 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.042 2.245 10.038 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.303 2.336 8.422 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.558 4.105 5.469 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.820 5.135 6.719 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.324 4.251 7.069 1.00 0.00 H new ATOM 84 N TRP A 38 7.054 6.109 7.125 1.00 0.00 N ATOM 85 CA TRP A 38 6.118 6.603 6.082 1.00 0.00 C ATOM 86 C TRP A 38 5.777 5.478 5.098 1.00 0.00 C ATOM 87 O TRP A 38 4.636 5.312 4.715 1.00 0.00 O ATOM 88 CB TRP A 38 6.861 7.748 5.387 1.00 0.00 C ATOM 89 CG TRP A 38 8.173 7.262 4.859 1.00 0.00 C ATOM 90 CD1 TRP A 38 9.320 7.179 5.573 1.00 0.00 C ATOM 91 CD2 TRP A 38 8.492 6.801 3.517 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.321 6.689 4.754 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.859 6.441 3.476 1.00 0.00 C ATOM 94 CE3 TRP A 38 7.732 6.658 2.344 1.00 0.00 C ATOM 95 CZ2 TRP A 38 10.451 5.957 2.310 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.324 6.171 1.169 1.00 0.00 C ATOM 97 CH2 TRP A 38 9.678 5.822 1.152 1.00 0.00 C ATOM 0 H TRP A 38 7.897 6.670 7.251 1.00 0.00 H new ATOM 0 HA TRP A 38 5.170 6.942 6.500 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.255 8.143 4.571 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.023 8.566 6.089 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.435 7.451 6.612 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.282 6.530 5.056 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.685 6.925 2.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.497 5.689 2.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.731 6.065 0.273 1.00 0.00 H new ATOM 0 HH2 TRP A 38 10.127 5.448 0.244 1.00 0.00 H new ATOM 108 N LEU A 39 6.742 4.689 4.697 1.00 0.00 N ATOM 109 CA LEU A 39 6.428 3.573 3.757 1.00 0.00 C ATOM 110 C LEU A 39 5.219 2.812 4.292 1.00 0.00 C ATOM 111 O LEU A 39 4.403 2.306 3.548 1.00 0.00 O ATOM 112 CB LEU A 39 7.658 2.661 3.750 1.00 0.00 C ATOM 113 CG LEU A 39 8.812 3.346 3.018 1.00 0.00 C ATOM 114 CD1 LEU A 39 10.133 2.697 3.435 1.00 0.00 C ATOM 115 CD2 LEU A 39 8.628 3.197 1.505 1.00 0.00 C ATOM 0 H LEU A 39 7.720 4.768 4.976 1.00 0.00 H new ATOM 0 HA LEU A 39 6.200 3.930 2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.953 2.427 4.773 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.418 1.716 3.263 1.00 0.00 H new ATOM 0 HG LEU A 39 8.825 4.405 3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 39 10.958 3.184 2.914 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.268 2.806 4.511 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.116 1.638 3.177 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.453 3.687 0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.613 2.139 1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.687 3.659 1.206 1.00 0.00 H new ATOM 127 N HIS A 40 5.102 2.741 5.588 1.00 0.00 N ATOM 128 CA HIS A 40 3.952 2.029 6.200 1.00 0.00 C ATOM 129 C HIS A 40 2.670 2.824 5.963 1.00 0.00 C ATOM 130 O HIS A 40 1.606 2.268 5.772 1.00 0.00 O ATOM 131 CB HIS A 40 4.275 1.976 7.691 1.00 0.00 C ATOM 132 CG HIS A 40 3.267 1.101 8.383 1.00 0.00 C ATOM 133 ND1 HIS A 40 3.251 -0.277 8.231 1.00 0.00 N ATOM 134 CD2 HIS A 40 2.228 1.398 9.227 1.00 0.00 C ATOM 135 CE1 HIS A 40 2.228 -0.752 8.965 1.00 0.00 C ATOM 136 NE2 HIS A 40 1.572 0.227 9.593 1.00 0.00 N ATOM 0 H HIS A 40 5.760 3.149 6.252 1.00 0.00 H new ATOM 0 HA HIS A 40 3.801 1.035 5.779 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.281 1.584 7.844 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.256 2.980 8.116 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.896 -0.829 7.666 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.960 2.391 9.558 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.969 -1.798 9.037 1.00 0.00 H new ATOM 144 N ASN A 41 2.765 4.125 5.971 1.00 0.00 N ATOM 145 CA ASN A 41 1.552 4.960 5.742 1.00 0.00 C ATOM 146 C ASN A 41 1.226 4.984 4.248 1.00 0.00 C ATOM 147 O ASN A 41 0.147 5.364 3.841 1.00 0.00 O ATOM 148 CB ASN A 41 1.913 6.367 6.245 1.00 0.00 C ATOM 149 CG ASN A 41 2.821 6.266 7.476 1.00 0.00 C ATOM 150 OD1 ASN A 41 2.862 5.244 8.132 1.00 0.00 O ATOM 151 ND2 ASN A 41 3.554 7.290 7.821 1.00 0.00 N ATOM 0 H ASN A 41 3.628 4.645 6.126 1.00 0.00 H new ATOM 0 HA ASN A 41 0.676 4.571 6.262 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.416 6.926 5.456 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.006 6.916 6.496 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.159 7.231 8.640 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.521 8.149 7.272 1.00 0.00 H new ATOM 158 N LEU A 42 2.155 4.565 3.427 1.00 0.00 N ATOM 159 CA LEU A 42 1.904 4.547 1.956 1.00 0.00 C ATOM 160 C LEU A 42 0.878 3.465 1.620 1.00 0.00 C ATOM 161 O LEU A 42 0.073 3.611 0.722 1.00 0.00 O ATOM 162 CB LEU A 42 3.256 4.208 1.322 1.00 0.00 C ATOM 163 CG LEU A 42 4.215 5.391 1.478 1.00 0.00 C ATOM 164 CD1 LEU A 42 5.454 5.161 0.606 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.517 6.681 1.041 1.00 0.00 C ATOM 0 H LEU A 42 3.077 4.235 3.713 1.00 0.00 H new ATOM 0 HA LEU A 42 1.511 5.496 1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.678 3.322 1.796 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.124 3.973 0.266 1.00 0.00 H new ATOM 0 HG LEU A 42 4.514 5.478 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.138 6.003 0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.954 4.244 0.919 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.153 5.072 -0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.202 7.521 1.153 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.215 6.596 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.636 6.846 1.661 1.00 0.00 H new ATOM 177 N GLY A 43 0.905 2.377 2.341 1.00 0.00 N ATOM 178 CA GLY A 43 -0.061 1.276 2.075 1.00 0.00 C ATOM 179 C GLY A 43 -1.485 1.775 2.323 1.00 0.00 C ATOM 180 O GLY A 43 -2.418 1.377 1.653 1.00 0.00 O ATOM 0 H GLY A 43 1.558 2.204 3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.040 0.930 1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.155 0.425 2.721 1.00 0.00 H new ATOM 184 N GLN A 44 -1.662 2.648 3.278 1.00 0.00 N ATOM 185 CA GLN A 44 -3.029 3.170 3.558 1.00 0.00 C ATOM 186 C GLN A 44 -3.605 3.810 2.293 1.00 0.00 C ATOM 187 O GLN A 44 -4.790 3.740 2.032 1.00 0.00 O ATOM 188 CB GLN A 44 -2.842 4.219 4.655 1.00 0.00 C ATOM 189 CG GLN A 44 -4.210 4.736 5.107 1.00 0.00 C ATOM 190 CD GLN A 44 -4.022 5.930 6.047 1.00 0.00 C ATOM 191 OE1 GLN A 44 -3.432 6.924 5.675 1.00 0.00 O ATOM 192 NE2 GLN A 44 -4.504 5.873 7.259 1.00 0.00 N ATOM 0 H GLN A 44 -0.922 3.020 3.873 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.720 2.385 3.867 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.308 3.785 5.500 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.234 5.044 4.284 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.803 5.031 4.241 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.760 3.944 5.615 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.000 5.038 7.572 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.385 6.663 7.893 1.00 0.00 H new ATOM 201 N HIS A 45 -2.771 4.430 1.504 1.00 0.00 N ATOM 202 CA HIS A 45 -3.264 5.072 0.253 1.00 0.00 C ATOM 203 C HIS A 45 -3.844 4.010 -0.687 1.00 0.00 C ATOM 204 O HIS A 45 -4.875 4.205 -1.300 1.00 0.00 O ATOM 205 CB HIS A 45 -2.029 5.728 -0.367 1.00 0.00 C ATOM 206 CG HIS A 45 -2.428 6.495 -1.595 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.205 7.640 -1.530 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.166 6.295 -2.927 1.00 0.00 C ATOM 209 CE1 HIS A 45 -3.383 8.082 -2.789 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.769 7.299 -3.680 1.00 0.00 N ATOM 0 H HIS A 45 -1.769 4.520 1.672 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.056 5.797 0.440 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.559 6.396 0.355 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.292 4.968 -0.625 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.581 5.482 -3.330 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.953 8.962 -3.047 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.747 7.412 -4.693 1.00 0.00 H new ATOM 218 N ILE A 46 -3.189 2.887 -0.803 1.00 0.00 N ATOM 219 CA ILE A 46 -3.702 1.812 -1.702 1.00 0.00 C ATOM 220 C ILE A 46 -5.085 1.342 -1.235 1.00 0.00 C ATOM 221 O ILE A 46 -5.984 1.144 -2.029 1.00 0.00 O ATOM 222 CB ILE A 46 -2.683 0.677 -1.582 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.329 1.142 -2.122 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.168 -0.528 -2.392 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.273 0.068 -1.850 1.00 0.00 C ATOM 0 H ILE A 46 -2.321 2.667 -0.315 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.815 2.154 -2.731 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.576 0.395 -0.535 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.399 1.334 -3.193 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.039 2.080 -1.648 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.444 -1.338 -2.308 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.132 -0.861 -2.007 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.275 -0.244 -3.439 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.691 0.400 -2.235 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.196 -0.103 -0.776 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.561 -0.859 -2.345 1.00 0.00 H new ATOM 237 N TYR A 47 -5.260 1.161 0.047 1.00 0.00 N ATOM 238 CA TYR A 47 -6.584 0.703 0.566 1.00 0.00 C ATOM 239 C TYR A 47 -7.717 1.533 -0.046 1.00 0.00 C ATOM 240 O TYR A 47 -8.743 1.008 -0.434 1.00 0.00 O ATOM 241 CB TYR A 47 -6.516 0.931 2.076 1.00 0.00 C ATOM 242 CG TYR A 47 -7.757 0.371 2.729 1.00 0.00 C ATOM 243 CD1 TYR A 47 -7.821 -0.987 3.063 1.00 0.00 C ATOM 244 CD2 TYR A 47 -8.845 1.210 2.999 1.00 0.00 C ATOM 245 CE1 TYR A 47 -8.970 -1.506 3.668 1.00 0.00 C ATOM 246 CE2 TYR A 47 -9.995 0.691 3.604 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.058 -0.667 3.938 1.00 0.00 C ATOM 248 OH TYR A 47 -11.192 -1.179 4.536 1.00 0.00 O ATOM 0 H TYR A 47 -4.544 1.310 0.758 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.784 -0.339 0.314 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.628 0.450 2.487 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.430 1.996 2.290 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.982 -1.634 2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.797 2.257 2.740 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.018 -2.553 3.927 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -10.834 1.338 3.813 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.851 -0.463 4.654 1.00 0.00 H new ATOM 258 N GLU A 48 -7.542 2.823 -0.134 1.00 0.00 N ATOM 259 CA GLU A 48 -8.613 3.681 -0.717 1.00 0.00 C ATOM 260 C GLU A 48 -8.756 3.411 -2.218 1.00 0.00 C ATOM 261 O GLU A 48 -9.843 3.429 -2.761 1.00 0.00 O ATOM 262 CB GLU A 48 -8.150 5.119 -0.471 1.00 0.00 C ATOM 263 CG GLU A 48 -8.129 5.400 1.033 1.00 0.00 C ATOM 264 CD GLU A 48 -7.745 6.862 1.270 1.00 0.00 C ATOM 265 OE1 GLU A 48 -7.383 7.521 0.310 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.819 7.297 2.408 1.00 0.00 O ATOM 0 H GLU A 48 -6.705 3.320 0.172 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.586 3.484 -0.268 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.156 5.269 -0.893 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.819 5.818 -0.973 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -9.108 5.194 1.467 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.416 4.740 1.528 1.00 0.00 H new ATOM 273 N THR A 49 -7.667 3.162 -2.892 1.00 0.00 N ATOM 274 CA THR A 49 -7.744 2.894 -4.359 1.00 0.00 C ATOM 275 C THR A 49 -8.610 1.661 -4.634 1.00 0.00 C ATOM 276 O THR A 49 -9.510 1.693 -5.451 1.00 0.00 O ATOM 277 CB THR A 49 -6.299 2.645 -4.794 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.522 3.807 -4.544 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.266 2.317 -6.289 1.00 0.00 C ATOM 0 H THR A 49 -6.729 3.132 -2.493 1.00 0.00 H new ATOM 0 HA THR A 49 -8.197 3.722 -4.904 1.00 0.00 H new ATOM 0 HB THR A 49 -5.888 1.807 -4.230 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.596 3.647 -4.821 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.236 2.139 -6.600 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.862 1.424 -6.479 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.676 3.154 -6.854 1.00 0.00 H new ATOM 287 N TYR A 50 -8.348 0.574 -3.959 1.00 0.00 N ATOM 288 CA TYR A 50 -9.158 -0.657 -4.184 1.00 0.00 C ATOM 289 C TYR A 50 -10.557 -0.481 -3.586 1.00 0.00 C ATOM 290 O TYR A 50 -11.502 -1.128 -3.992 1.00 0.00 O ATOM 291 CB TYR A 50 -8.399 -1.772 -3.463 1.00 0.00 C ATOM 292 CG TYR A 50 -7.161 -2.128 -4.251 1.00 0.00 C ATOM 293 CD1 TYR A 50 -5.984 -1.391 -4.073 1.00 0.00 C ATOM 294 CD2 TYR A 50 -7.189 -3.191 -5.162 1.00 0.00 C ATOM 295 CE1 TYR A 50 -4.836 -1.718 -4.805 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.043 -3.518 -5.894 1.00 0.00 C ATOM 297 CZ TYR A 50 -4.866 -2.781 -5.716 1.00 0.00 C ATOM 298 OH TYR A 50 -3.735 -3.102 -6.441 1.00 0.00 O ATOM 0 H TYR A 50 -7.608 0.486 -3.262 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.290 -0.878 -5.243 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.124 -1.449 -2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.037 -2.649 -3.352 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.962 -0.570 -3.371 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -8.097 -3.759 -5.300 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.928 -1.150 -4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.066 -4.338 -6.596 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.927 -3.865 -7.026 1.00 0.00 H new ATOM 308 N GLY A 51 -10.694 0.392 -2.625 1.00 0.00 N ATOM 309 CA GLY A 51 -12.028 0.612 -2.000 1.00 0.00 C ATOM 310 C GLY A 51 -12.792 1.676 -2.790 1.00 0.00 C ATOM 311 O GLY A 51 -12.429 2.836 -2.787 1.00 0.00 O ATOM 0 H GLY A 51 -9.938 0.963 -2.246 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.593 -0.320 -1.985 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.908 0.929 -0.964 1.00 0.00 H new HETATM 315 N NH2 A 52 -13.848 1.327 -3.473 1.00 0.00 N TER 318 NH2 A 52