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) USER MOD Single : A 41 ASN : amide:sc= -12.6! C(o=-13!,f=-20!) USER MOD Single : A 44 GLN : amide:sc= -0.0124 K(o=-0.012,f=-1.5!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0083) 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 13.327 -0.518 6.051 1.00 0.00 C HETATM 2 O ACE A 33 12.629 -1.013 5.188 1.00 0.00 O HETATM 3 CH3 ACE A 33 14.656 0.157 5.707 1.00 0.00 C HETATM 0 H1 ACE A 33 14.625 1.201 6.018 1.00 0.00 H new HETATM 0 H2 ACE A 33 15.468 -0.352 6.227 1.00 0.00 H new HETATM 0 H3 ACE A 33 14.824 0.103 4.631 1.00 0.00 H new ATOM 7 N PHE A 34 12.972 -0.543 7.306 1.00 0.00 N ATOM 8 CA PHE A 34 11.687 -1.186 7.706 1.00 0.00 C ATOM 9 C PHE A 34 10.501 -0.390 7.160 1.00 0.00 C ATOM 10 O PHE A 34 10.381 0.795 7.405 1.00 0.00 O ATOM 11 CB PHE A 34 11.691 -1.164 9.234 1.00 0.00 C ATOM 12 CG PHE A 34 12.308 -2.440 9.753 1.00 0.00 C ATOM 13 CD1 PHE A 34 13.354 -3.049 9.048 1.00 0.00 C ATOM 14 CD2 PHE A 34 11.836 -3.015 10.938 1.00 0.00 C ATOM 15 CE1 PHE A 34 13.926 -4.233 9.528 1.00 0.00 C ATOM 16 CE2 PHE A 34 12.408 -4.199 11.419 1.00 0.00 C ATOM 17 CZ PHE A 34 13.453 -4.808 10.714 1.00 0.00 C ATOM 0 H PHE A 34 13.516 -0.146 8.072 1.00 0.00 H new ATOM 0 HA PHE A 34 11.594 -2.199 7.313 1.00 0.00 H new ATOM 0 HB2 PHE A 34 12.253 -0.303 9.595 1.00 0.00 H new ATOM 0 HB3 PHE A 34 10.673 -1.060 9.610 1.00 0.00 H new ATOM 0 HD1 PHE A 34 13.719 -2.605 8.134 1.00 0.00 H new ATOM 0 HD2 PHE A 34 11.030 -2.545 11.482 1.00 0.00 H new ATOM 0 HE1 PHE A 34 14.732 -4.703 8.984 1.00 0.00 H new ATOM 0 HE2 PHE A 34 12.043 -4.642 12.334 1.00 0.00 H new ATOM 0 HZ PHE A 34 13.894 -5.721 11.085 1.00 0.00 H new ATOM 27 N PRO A 35 9.659 -1.076 6.438 1.00 0.00 N ATOM 28 CA PRO A 35 8.470 -0.390 5.869 1.00 0.00 C ATOM 29 C PRO A 35 7.698 0.326 6.979 1.00 0.00 C ATOM 30 O PRO A 35 6.909 1.216 6.729 1.00 0.00 O ATOM 31 CB PRO A 35 7.638 -1.520 5.274 1.00 0.00 C ATOM 32 CG PRO A 35 8.040 -2.735 6.043 1.00 0.00 C ATOM 33 CD PRO A 35 9.474 -2.535 6.458 1.00 0.00 C ATOM 0 HA PRO A 35 8.728 0.368 5.129 1.00 0.00 H new ATOM 0 HB2 PRO A 35 6.571 -1.322 5.377 1.00 0.00 H new ATOM 0 HB3 PRO A 35 7.839 -1.641 4.210 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.401 -2.869 6.915 1.00 0.00 H new ATOM 0 HG3 PRO A 35 7.936 -3.631 5.431 1.00 0.00 H new ATOM 0 HD2 PRO A 35 9.662 -2.946 7.450 1.00 0.00 H new ATOM 0 HD3 PRO A 35 10.160 -3.032 5.772 1.00 0.00 H new ATOM 41 N ARG A 36 7.920 -0.059 8.206 1.00 0.00 N ATOM 42 CA ARG A 36 7.202 0.595 9.337 1.00 0.00 C ATOM 43 C ARG A 36 7.358 2.116 9.260 1.00 0.00 C ATOM 44 O ARG A 36 6.485 2.861 9.662 1.00 0.00 O ATOM 45 CB ARG A 36 7.875 0.051 10.597 1.00 0.00 C ATOM 46 CG ARG A 36 7.134 0.566 11.833 1.00 0.00 C ATOM 47 CD ARG A 36 5.788 -0.150 11.951 1.00 0.00 C ATOM 48 NE ARG A 36 5.114 0.490 13.116 1.00 0.00 N ATOM 49 CZ ARG A 36 5.624 0.372 14.312 1.00 0.00 C ATOM 50 NH1 ARG A 36 6.406 -0.635 14.591 1.00 0.00 N ATOM 51 NH2 ARG A 36 5.350 1.260 15.227 1.00 0.00 N ATOM 0 H ARG A 36 8.568 -0.799 8.475 1.00 0.00 H new ATOM 0 HA ARG A 36 6.132 0.387 9.321 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.869 -1.039 10.584 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.919 0.364 10.629 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.731 0.392 12.728 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.981 1.642 11.757 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.198 -0.035 11.041 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.922 -1.220 12.111 1.00 0.00 H new ATOM 0 HE ARG A 36 4.254 1.021 12.979 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.619 -1.329 13.875 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.805 -0.728 15.525 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.738 2.046 15.008 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.748 1.169 16.162 1.00 0.00 H new ATOM 65 N ILE A 37 8.464 2.587 8.750 1.00 0.00 N ATOM 66 CA ILE A 37 8.673 4.061 8.654 1.00 0.00 C ATOM 67 C ILE A 37 7.577 4.699 7.792 1.00 0.00 C ATOM 68 O ILE A 37 6.495 4.164 7.656 1.00 0.00 O ATOM 69 CB ILE A 37 10.047 4.227 8.001 1.00 0.00 C ATOM 70 CG1 ILE A 37 10.088 3.448 6.687 1.00 0.00 C ATOM 71 CG2 ILE A 37 11.126 3.691 8.946 1.00 0.00 C ATOM 72 CD1 ILE A 37 10.292 4.422 5.526 1.00 0.00 C ATOM 0 H ILE A 37 9.231 2.016 8.396 1.00 0.00 H new ATOM 0 HA ILE A 37 8.628 4.549 9.628 1.00 0.00 H new ATOM 0 HB ILE A 37 10.228 5.283 7.800 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.896 2.717 6.710 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.160 2.893 6.552 1.00 0.00 H new ATOM 0 HG21 ILE A 37 12.106 3.808 8.483 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.098 4.248 9.883 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.943 2.635 9.146 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.322 3.868 4.588 1.00 0.00 H new ATOM 0 HD12 ILE A 37 9.468 5.135 5.501 1.00 0.00 H new ATOM 0 HD13 ILE A 37 11.232 4.957 5.661 1.00 0.00 H new ATOM 84 N TRP A 38 7.843 5.841 7.216 1.00 0.00 N ATOM 85 CA TRP A 38 6.807 6.508 6.375 1.00 0.00 C ATOM 86 C TRP A 38 6.320 5.564 5.273 1.00 0.00 C ATOM 87 O TRP A 38 5.267 5.760 4.699 1.00 0.00 O ATOM 88 CB TRP A 38 7.500 7.732 5.772 1.00 0.00 C ATOM 89 CG TRP A 38 8.696 7.306 4.982 1.00 0.00 C ATOM 90 CD1 TRP A 38 9.982 7.517 5.348 1.00 0.00 C ATOM 91 CD2 TRP A 38 8.743 6.606 3.705 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.815 6.991 4.376 1.00 0.00 N ATOM 93 CE2 TRP A 38 10.099 6.420 3.343 1.00 0.00 C ATOM 94 CE3 TRP A 38 7.753 6.121 2.831 1.00 0.00 C ATOM 95 CZ2 TRP A 38 10.459 5.774 2.159 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.114 5.472 1.640 1.00 0.00 C ATOM 97 CH2 TRP A 38 9.461 5.298 1.305 1.00 0.00 C ATOM 0 H TRP A 38 8.730 6.339 7.291 1.00 0.00 H new ATOM 0 HA TRP A 38 5.929 6.788 6.958 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.805 8.274 5.131 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.803 8.416 6.565 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.305 8.014 6.251 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.834 7.021 4.418 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.709 6.249 3.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.501 5.643 1.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.345 5.104 0.977 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.729 4.796 0.387 1.00 0.00 H new ATOM 108 N LEU A 39 7.070 4.539 4.973 1.00 0.00 N ATOM 109 CA LEU A 39 6.632 3.590 3.910 1.00 0.00 C ATOM 110 C LEU A 39 5.397 2.816 4.378 1.00 0.00 C ATOM 111 O LEU A 39 4.706 2.197 3.595 1.00 0.00 O ATOM 112 CB LEU A 39 7.814 2.642 3.705 1.00 0.00 C ATOM 113 CG LEU A 39 7.491 1.662 2.574 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.571 2.389 1.230 1.00 0.00 C ATOM 115 CD2 LEU A 39 8.498 0.512 2.592 1.00 0.00 C ATOM 0 H LEU A 39 7.962 4.318 5.415 1.00 0.00 H new ATOM 0 HA LEU A 39 6.360 4.101 2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.712 3.210 3.463 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.020 2.096 4.626 1.00 0.00 H new ATOM 0 HG LEU A 39 6.485 1.266 2.713 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.341 1.691 0.425 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.852 3.209 1.216 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.577 2.786 1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.268 -0.186 1.787 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.504 0.907 2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.441 -0.007 3.549 1.00 0.00 H new ATOM 127 N HIS A 40 5.114 2.849 5.653 1.00 0.00 N ATOM 128 CA HIS A 40 3.922 2.120 6.171 1.00 0.00 C ATOM 129 C HIS A 40 2.652 2.927 5.893 1.00 0.00 C ATOM 130 O HIS A 40 1.625 2.384 5.536 1.00 0.00 O ATOM 131 CB HIS A 40 4.155 1.992 7.678 1.00 0.00 C ATOM 132 CG HIS A 40 3.033 1.200 8.291 1.00 0.00 C ATOM 133 ND1 HIS A 40 2.848 -0.149 8.027 1.00 0.00 N ATOM 134 CD2 HIS A 40 2.025 1.553 9.155 1.00 0.00 C ATOM 135 CE1 HIS A 40 1.767 -0.554 8.719 1.00 0.00 C ATOM 136 NE2 HIS A 40 1.227 0.444 9.424 1.00 0.00 N ATOM 0 H HIS A 40 5.657 3.349 6.357 1.00 0.00 H new ATOM 0 HA HIS A 40 3.795 1.147 5.696 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.109 1.500 7.869 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.209 2.980 8.134 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.874 2.541 9.564 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.383 -1.563 8.706 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.407 0.403 10.029 1.00 0.00 H new ATOM 144 N ASN A 41 2.714 4.221 6.054 1.00 0.00 N ATOM 145 CA ASN A 41 1.510 5.064 5.799 1.00 0.00 C ATOM 146 C ASN A 41 1.165 5.059 4.307 1.00 0.00 C ATOM 147 O ASN A 41 0.041 5.314 3.920 1.00 0.00 O ATOM 148 CB ASN A 41 1.906 6.470 6.252 1.00 0.00 C ATOM 149 CG ASN A 41 3.077 6.970 5.402 1.00 0.00 C ATOM 150 OD1 ASN A 41 3.036 6.902 4.190 1.00 0.00 O ATOM 151 ND2 ASN A 41 4.126 7.476 5.990 1.00 0.00 N ATOM 0 H ASN A 41 3.546 4.731 6.351 1.00 0.00 H new ATOM 0 HA ASN A 41 0.631 4.697 6.329 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.057 7.147 6.155 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.186 6.459 7.305 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.910 7.814 5.432 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.162 7.534 7.008 1.00 0.00 H new ATOM 158 N LEU A 42 2.121 4.773 3.465 1.00 0.00 N ATOM 159 CA LEU A 42 1.842 4.756 2.001 1.00 0.00 C ATOM 160 C LEU A 42 0.942 3.570 1.648 1.00 0.00 C ATOM 161 O LEU A 42 0.137 3.638 0.742 1.00 0.00 O ATOM 162 CB LEU A 42 3.212 4.609 1.332 1.00 0.00 C ATOM 163 CG LEU A 42 4.044 5.877 1.561 1.00 0.00 C ATOM 164 CD1 LEU A 42 5.221 5.893 0.583 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.178 7.117 1.326 1.00 0.00 C ATOM 0 H LEU A 42 3.081 4.551 3.727 1.00 0.00 H new ATOM 0 HA LEU A 42 1.325 5.657 1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.734 3.743 1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.088 4.433 0.263 1.00 0.00 H new ATOM 0 HG LEU A 42 4.413 5.884 2.587 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.815 6.793 0.743 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.843 5.014 0.748 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.844 5.884 -0.440 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.775 8.014 1.490 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.805 7.112 0.302 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.336 7.109 2.018 1.00 0.00 H new ATOM 177 N GLY A 43 1.072 2.484 2.358 1.00 0.00 N ATOM 178 CA GLY A 43 0.224 1.296 2.065 1.00 0.00 C ATOM 179 C GLY A 43 -1.247 1.655 2.281 1.00 0.00 C ATOM 180 O GLY A 43 -2.127 1.140 1.621 1.00 0.00 O ATOM 0 H GLY A 43 1.730 2.368 3.129 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.382 0.967 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.506 0.466 2.713 1.00 0.00 H new ATOM 184 N GLN A 44 -1.520 2.538 3.204 1.00 0.00 N ATOM 185 CA GLN A 44 -2.935 2.933 3.464 1.00 0.00 C ATOM 186 C GLN A 44 -3.552 3.548 2.205 1.00 0.00 C ATOM 187 O GLN A 44 -4.732 3.408 1.948 1.00 0.00 O ATOM 188 CB GLN A 44 -2.853 3.971 4.584 1.00 0.00 C ATOM 189 CG GLN A 44 -2.288 3.315 5.844 1.00 0.00 C ATOM 190 CD GLN A 44 -2.120 4.372 6.939 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.147 5.555 6.667 1.00 0.00 O ATOM 192 NE2 GLN A 44 -1.947 3.990 8.175 1.00 0.00 N ATOM 0 H GLN A 44 -0.825 3.003 3.789 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.559 2.083 3.739 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.219 4.803 4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.842 4.382 4.787 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.956 2.525 6.186 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.328 2.848 5.624 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.924 2.996 8.403 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.834 4.685 8.913 1.00 0.00 H new ATOM 201 N HIS A 45 -2.765 4.228 1.420 1.00 0.00 N ATOM 202 CA HIS A 45 -3.306 4.852 0.178 1.00 0.00 C ATOM 203 C HIS A 45 -3.928 3.785 -0.727 1.00 0.00 C ATOM 204 O HIS A 45 -4.996 3.969 -1.277 1.00 0.00 O ATOM 205 CB HIS A 45 -2.094 5.492 -0.501 1.00 0.00 C ATOM 206 CG HIS A 45 -2.539 6.220 -1.739 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.389 7.313 -1.690 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.258 6.024 -3.069 1.00 0.00 C ATOM 209 CE1 HIS A 45 -3.588 7.730 -2.954 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.922 6.978 -3.834 1.00 0.00 N ATOM 0 H HIS A 45 -1.770 4.380 1.584 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.089 5.580 0.389 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.603 6.184 0.184 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.362 4.727 -0.760 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.619 5.247 -3.462 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.210 8.570 -3.224 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.904 7.081 -4.849 1.00 0.00 H new ATOM 218 N ILE A 46 -3.270 2.669 -0.885 1.00 0.00 N ATOM 219 CA ILE A 46 -3.825 1.593 -1.754 1.00 0.00 C ATOM 220 C ILE A 46 -5.239 1.218 -1.299 1.00 0.00 C ATOM 221 O ILE A 46 -6.134 1.048 -2.102 1.00 0.00 O ATOM 222 CB ILE A 46 -2.872 0.410 -1.578 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.485 0.790 -2.098 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.400 -0.790 -2.365 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.513 -0.367 -1.855 1.00 0.00 C ATOM 0 H ILE A 46 -2.372 2.456 -0.450 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.901 1.903 -2.796 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.805 0.151 -0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.535 1.020 -3.162 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.130 1.689 -1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.721 -1.634 -2.240 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.389 -1.061 -1.995 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.467 -0.531 -3.422 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.475 -0.096 -2.226 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.455 -0.575 -0.787 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.866 -1.255 -2.379 1.00 0.00 H new ATOM 237 N TYR A 47 -5.447 1.091 -0.016 1.00 0.00 N ATOM 238 CA TYR A 47 -6.805 0.730 0.484 1.00 0.00 C ATOM 239 C TYR A 47 -7.855 1.666 -0.121 1.00 0.00 C ATOM 240 O TYR A 47 -8.899 1.236 -0.571 1.00 0.00 O ATOM 241 CB TYR A 47 -6.733 0.914 1.999 1.00 0.00 C ATOM 242 CG TYR A 47 -8.019 0.429 2.626 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.186 -0.930 2.918 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.043 1.338 2.916 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.378 -1.380 3.497 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.235 0.889 3.496 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.402 -0.471 3.787 1.00 0.00 C ATOM 248 OH TYR A 47 -11.577 -0.915 4.359 1.00 0.00 O ATOM 0 H TYR A 47 -4.738 1.221 0.705 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.089 -0.286 0.211 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.887 0.359 2.404 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.571 1.964 2.241 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.395 -1.631 2.696 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.913 2.387 2.692 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.508 -2.429 3.720 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.025 1.590 3.719 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.182 -0.156 4.496 1.00 0.00 H new ATOM 258 N GLU A 48 -7.586 2.943 -0.137 1.00 0.00 N ATOM 259 CA GLU A 48 -8.568 3.905 -0.713 1.00 0.00 C ATOM 260 C GLU A 48 -8.777 3.613 -2.201 1.00 0.00 C ATOM 261 O GLU A 48 -9.870 3.727 -2.720 1.00 0.00 O ATOM 262 CB GLU A 48 -7.933 5.283 -0.521 1.00 0.00 C ATOM 263 CG GLU A 48 -7.818 5.587 0.975 1.00 0.00 C ATOM 264 CD GLU A 48 -7.257 6.998 1.167 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.838 7.586 0.183 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.257 7.466 2.293 1.00 0.00 O ATOM 0 H GLU A 48 -6.729 3.362 0.224 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.545 3.837 -0.234 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.947 5.309 -0.985 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.537 6.045 -1.013 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.796 5.505 1.450 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.168 4.857 1.456 1.00 0.00 H new ATOM 273 N THR A 49 -7.736 3.234 -2.893 1.00 0.00 N ATOM 274 CA THR A 49 -7.875 2.934 -4.346 1.00 0.00 C ATOM 275 C THR A 49 -8.832 1.756 -4.549 1.00 0.00 C ATOM 276 O THR A 49 -9.602 1.723 -5.489 1.00 0.00 O ATOM 277 CB THR A 49 -6.466 2.567 -4.812 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.579 3.635 -4.515 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.475 2.312 -6.320 1.00 0.00 C ATOM 0 H THR A 49 -6.796 3.119 -2.514 1.00 0.00 H new ATOM 0 HA THR A 49 -8.281 3.776 -4.906 1.00 0.00 H new ATOM 0 HB THR A 49 -6.135 1.665 -4.297 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.675 3.401 -4.811 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.470 2.051 -6.651 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.156 1.492 -6.546 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.805 3.212 -6.839 1.00 0.00 H new ATOM 287 N TYR A 50 -8.789 0.789 -3.673 1.00 0.00 N ATOM 288 CA TYR A 50 -9.695 -0.386 -3.815 1.00 0.00 C ATOM 289 C TYR A 50 -10.809 -0.323 -2.768 1.00 0.00 C ATOM 290 O TYR A 50 -11.513 -1.286 -2.536 1.00 0.00 O ATOM 291 CB TYR A 50 -8.804 -1.606 -3.577 1.00 0.00 C ATOM 292 CG TYR A 50 -7.718 -1.650 -4.624 1.00 0.00 C ATOM 293 CD1 TYR A 50 -7.987 -2.187 -5.889 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.441 -1.159 -4.330 1.00 0.00 C ATOM 295 CE1 TYR A 50 -6.979 -2.229 -6.860 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.433 -1.201 -5.301 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.702 -1.737 -6.567 1.00 0.00 C ATOM 298 OH TYR A 50 -4.710 -1.779 -7.523 1.00 0.00 O ATOM 0 H TYR A 50 -8.166 0.762 -2.866 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.178 -0.419 -4.792 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.362 -1.558 -2.582 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.400 -2.518 -3.618 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.972 -2.569 -6.116 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.233 -0.747 -3.353 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.187 -2.642 -7.836 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.448 -0.820 -5.074 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.886 -1.396 -7.156 1.00 0.00 H new ATOM 308 N GLY A 51 -10.975 0.805 -2.132 1.00 0.00 N ATOM 309 CA GLY A 51 -12.043 0.929 -1.100 1.00 0.00 C ATOM 310 C GLY A 51 -13.236 1.685 -1.689 1.00 0.00 C ATOM 311 O GLY A 51 -13.759 1.318 -2.722 1.00 0.00 O ATOM 0 H GLY A 51 -10.417 1.646 -2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.355 -0.060 -0.764 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.660 1.456 -0.226 1.00 0.00 H new HETATM 315 N NH2 A 52 -13.692 2.739 -1.068 1.00 0.00 N TER 318 NH2 A 52