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 HD1:sc= -7.85! C(o=-7.8!,f=-18!) USER MOD Single : A 41 ASN :FLIP amide:sc= -1.29 F(o=-5!,f=-1.3) USER MOD Single : A 44 GLN : amide:sc= -0.108 K(o=-0.11,f=-1.5!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.019) 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 3.717 -3.994 10.408 1.00 0.00 C HETATM 2 O ACE A 33 3.157 -3.265 9.616 1.00 0.00 O HETATM 3 CH3 ACE A 33 3.791 -5.506 10.179 1.00 0.00 C HETATM 0 H1 ACE A 33 4.835 -5.814 10.119 1.00 0.00 H new HETATM 0 H2 ACE A 33 3.307 -6.024 11.007 1.00 0.00 H new HETATM 0 H3 ACE A 33 3.284 -5.758 9.247 1.00 0.00 H new ATOM 7 N PHE A 34 4.277 -3.519 11.486 1.00 0.00 N ATOM 8 CA PHE A 34 4.238 -2.053 11.769 1.00 0.00 C ATOM 9 C PHE A 34 5.645 -1.523 12.024 1.00 0.00 C ATOM 10 O PHE A 34 6.027 -1.285 13.152 1.00 0.00 O ATOM 11 CB PHE A 34 3.380 -1.917 13.028 1.00 0.00 C ATOM 12 CG PHE A 34 2.175 -1.054 12.737 1.00 0.00 C ATOM 13 CD1 PHE A 34 2.328 0.326 12.554 1.00 0.00 C ATOM 14 CD2 PHE A 34 0.903 -1.635 12.652 1.00 0.00 C ATOM 15 CE1 PHE A 34 1.208 1.124 12.286 1.00 0.00 C ATOM 16 CE2 PHE A 34 -0.215 -0.836 12.384 1.00 0.00 C ATOM 17 CZ PHE A 34 -0.062 0.543 12.200 1.00 0.00 C ATOM 0 H PHE A 34 4.761 -4.082 12.185 1.00 0.00 H new ATOM 0 HA PHE A 34 3.833 -1.484 10.932 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.060 -2.902 13.369 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.968 -1.477 13.834 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.308 0.775 12.619 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.785 -2.699 12.793 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.325 2.188 12.146 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -1.196 -1.284 12.319 1.00 0.00 H new ATOM 0 HZ PHE A 34 -0.924 1.159 11.992 1.00 0.00 H new ATOM 27 N PRO A 35 6.368 -1.338 10.954 1.00 0.00 N ATOM 28 CA PRO A 35 7.742 -0.804 11.104 1.00 0.00 C ATOM 29 C PRO A 35 7.676 0.654 11.564 1.00 0.00 C ATOM 30 O PRO A 35 8.680 1.269 11.865 1.00 0.00 O ATOM 31 CB PRO A 35 8.337 -0.911 9.703 1.00 0.00 C ATOM 32 CG PRO A 35 7.160 -0.895 8.787 1.00 0.00 C ATOM 33 CD PRO A 35 6.013 -1.517 9.538 1.00 0.00 C ATOM 0 HA PRO A 35 8.338 -1.340 11.842 1.00 0.00 H new ATOM 0 HB2 PRO A 35 9.011 -0.080 9.495 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.915 -1.828 9.588 1.00 0.00 H new ATOM 0 HG2 PRO A 35 6.918 0.125 8.487 1.00 0.00 H new ATOM 0 HG3 PRO A 35 7.373 -1.453 7.875 1.00 0.00 H new ATOM 0 HD2 PRO A 35 5.069 -1.027 9.299 1.00 0.00 H new ATOM 0 HD3 PRO A 35 5.898 -2.571 9.287 1.00 0.00 H new ATOM 41 N ARG A 36 6.492 1.211 11.621 1.00 0.00 N ATOM 42 CA ARG A 36 6.346 2.624 12.061 1.00 0.00 C ATOM 43 C ARG A 36 7.168 3.543 11.161 1.00 0.00 C ATOM 44 O ARG A 36 7.765 4.499 11.614 1.00 0.00 O ATOM 45 CB ARG A 36 6.876 2.654 13.494 1.00 0.00 C ATOM 46 CG ARG A 36 6.009 1.752 14.375 1.00 0.00 C ATOM 47 CD ARG A 36 6.461 1.876 15.831 1.00 0.00 C ATOM 48 NE ARG A 36 5.672 0.846 16.565 1.00 0.00 N ATOM 49 CZ ARG A 36 4.690 1.209 17.344 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.940 1.665 18.541 1.00 0.00 N ATOM 51 NH2 ARG A 36 3.458 1.116 16.925 1.00 0.00 N ATOM 0 H ARG A 36 5.619 0.742 11.380 1.00 0.00 H new ATOM 0 HA ARG A 36 5.313 2.969 12.006 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.912 2.317 13.517 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.864 3.675 13.877 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.960 2.035 14.283 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.090 0.716 14.045 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.532 1.698 15.929 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.267 2.875 16.221 1.00 0.00 H new ATOM 0 HE ARG A 36 5.900 -0.143 16.458 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.903 1.738 18.868 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.172 1.949 19.149 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.263 0.760 15.989 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.690 1.399 17.533 1.00 0.00 H new ATOM 65 N ILE A 37 7.202 3.265 9.888 1.00 0.00 N ATOM 66 CA ILE A 37 7.990 4.140 8.969 1.00 0.00 C ATOM 67 C ILE A 37 7.061 4.835 7.962 1.00 0.00 C ATOM 68 O ILE A 37 5.871 4.590 7.930 1.00 0.00 O ATOM 69 CB ILE A 37 8.986 3.210 8.273 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.236 2.117 7.516 1.00 0.00 C ATOM 71 CG2 ILE A 37 9.898 2.568 9.320 1.00 0.00 C ATOM 72 CD1 ILE A 37 8.451 2.310 6.016 1.00 0.00 C ATOM 0 H ILE A 37 6.725 2.480 9.445 1.00 0.00 H new ATOM 0 HA ILE A 37 8.508 4.938 9.502 1.00 0.00 H new ATOM 0 HB ILE A 37 9.584 3.788 7.568 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.593 1.134 7.824 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.173 2.158 7.752 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.608 1.905 8.826 1.00 0.00 H new ATOM 0 HG22 ILE A 37 10.441 3.346 9.856 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.296 1.994 10.025 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.918 1.532 5.469 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.073 3.288 5.717 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.515 2.248 5.790 1.00 0.00 H new ATOM 84 N TRP A 38 7.593 5.721 7.159 1.00 0.00 N ATOM 85 CA TRP A 38 6.739 6.459 6.176 1.00 0.00 C ATOM 86 C TRP A 38 6.030 5.501 5.207 1.00 0.00 C ATOM 87 O TRP A 38 4.847 5.627 4.961 1.00 0.00 O ATOM 88 CB TRP A 38 7.704 7.382 5.425 1.00 0.00 C ATOM 89 CG TRP A 38 8.678 6.566 4.638 1.00 0.00 C ATOM 90 CD1 TRP A 38 9.919 6.224 5.052 1.00 0.00 C ATOM 91 CD2 TRP A 38 8.514 5.986 3.311 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.527 5.469 4.066 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.701 5.294 2.975 1.00 0.00 C ATOM 94 CE3 TRP A 38 7.461 5.991 2.380 1.00 0.00 C ATOM 95 CZ2 TRP A 38 9.838 4.630 1.757 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.596 5.322 1.153 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.782 4.643 0.844 1.00 0.00 C ATOM 0 H TRP A 38 8.583 5.966 7.141 1.00 0.00 H new ATOM 0 HA TRP A 38 5.944 7.012 6.676 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.147 8.041 4.759 1.00 0.00 H new ATOM 0 HB3 TRP A 38 8.237 8.019 6.132 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.363 6.496 5.998 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.471 5.088 4.137 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.543 6.512 2.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.754 4.109 1.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.782 5.331 0.444 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.879 4.129 -0.101 1.00 0.00 H new ATOM 108 N LEU A 39 6.732 4.551 4.649 1.00 0.00 N ATOM 109 CA LEU A 39 6.071 3.608 3.695 1.00 0.00 C ATOM 110 C LEU A 39 4.856 2.953 4.354 1.00 0.00 C ATOM 111 O LEU A 39 3.818 2.791 3.742 1.00 0.00 O ATOM 112 CB LEU A 39 7.131 2.558 3.353 1.00 0.00 C ATOM 113 CG LEU A 39 6.794 1.914 2.007 1.00 0.00 C ATOM 114 CD1 LEU A 39 8.086 1.481 1.312 1.00 0.00 C ATOM 115 CD2 LEU A 39 5.905 0.690 2.239 1.00 0.00 C ATOM 0 H LEU A 39 7.726 4.386 4.809 1.00 0.00 H new ATOM 0 HA LEU A 39 5.712 4.119 2.802 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.117 3.021 3.310 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.170 1.797 4.133 1.00 0.00 H new ATOM 0 HG LEU A 39 6.268 2.633 1.380 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.847 1.022 0.353 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.721 2.352 1.149 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.612 0.760 1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.663 0.229 1.281 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.433 -0.030 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.985 0.997 2.736 1.00 0.00 H new ATOM 127 N HIS A 40 4.969 2.579 5.600 1.00 0.00 N ATOM 128 CA HIS A 40 3.811 1.943 6.288 1.00 0.00 C ATOM 129 C HIS A 40 2.553 2.786 6.065 1.00 0.00 C ATOM 130 O HIS A 40 1.479 2.268 5.836 1.00 0.00 O ATOM 131 CB HIS A 40 4.187 1.919 7.770 1.00 0.00 C ATOM 132 CG HIS A 40 3.207 1.055 8.511 1.00 0.00 C ATOM 133 ND1 HIS A 40 3.075 -0.302 8.255 1.00 0.00 N ATOM 134 CD2 HIS A 40 2.288 1.343 9.488 1.00 0.00 C ATOM 135 CE1 HIS A 40 2.105 -0.773 9.060 1.00 0.00 C ATOM 136 NE2 HIS A 40 1.592 0.188 9.832 1.00 0.00 N ATOM 0 H HIS A 40 5.809 2.686 6.168 1.00 0.00 H new ATOM 0 HA HIS A 40 3.601 0.942 5.912 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.199 1.533 7.895 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.179 2.930 8.176 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.129 2.318 9.924 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.781 -1.803 9.079 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.849 0.095 10.525 1.00 0.00 H new ATOM 144 N ASN A 41 2.683 4.081 6.121 1.00 0.00 N ATOM 145 CA ASN A 41 1.498 4.959 5.901 1.00 0.00 C ATOM 146 C ASN A 41 1.202 5.050 4.404 1.00 0.00 C ATOM 147 O ASN A 41 0.089 5.310 3.993 1.00 0.00 O ATOM 148 CB ASN A 41 1.898 6.328 6.454 1.00 0.00 C ATOM 149 CG ASN A 41 2.632 6.150 7.784 1.00 0.00 C ATOM 150 OD1 ASN A 41 3.932 6.050 7.788 1.00 0.00 O flip ATOM 151 ND2 ASN A 41 2.016 6.100 8.831 1.00 0.00 N flip ATOM 0 H ASN A 41 3.558 4.571 6.309 1.00 0.00 H new ATOM 0 HA ASN A 41 0.601 4.579 6.390 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.538 6.847 5.740 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.012 6.947 6.596 1.00 0.00 H new ATOM 0 HD21 ASN A 41 0.999 6.178 8.829 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.516 5.980 9.712 1.00 0.00 H new ATOM 158 N LEU A 42 2.196 4.829 3.587 1.00 0.00 N ATOM 159 CA LEU A 42 1.984 4.893 2.113 1.00 0.00 C ATOM 160 C LEU A 42 1.121 3.711 1.664 1.00 0.00 C ATOM 161 O LEU A 42 0.372 3.801 0.710 1.00 0.00 O ATOM 162 CB LEU A 42 3.386 4.799 1.511 1.00 0.00 C ATOM 163 CG LEU A 42 3.298 4.857 -0.015 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.955 6.282 -0.453 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.645 4.449 -0.615 1.00 0.00 C ATOM 0 H LEU A 42 3.148 4.606 3.878 1.00 0.00 H new ATOM 0 HA LEU A 42 1.470 5.802 1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.006 5.616 1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.864 3.870 1.822 1.00 0.00 H new ATOM 0 HG LEU A 42 2.522 4.175 -0.362 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.892 6.323 -1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.997 6.574 -0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.731 6.965 -0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.586 4.489 -1.703 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.420 5.133 -0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.890 3.434 -0.302 1.00 0.00 H new ATOM 177 N GLY A 43 1.216 2.606 2.350 1.00 0.00 N ATOM 178 CA GLY A 43 0.398 1.420 1.973 1.00 0.00 C ATOM 179 C GLY A 43 -1.079 1.739 2.199 1.00 0.00 C ATOM 180 O GLY A 43 -1.949 1.202 1.544 1.00 0.00 O ATOM 0 H GLY A 43 1.826 2.473 3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.571 1.160 0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.692 0.556 2.569 1.00 0.00 H new ATOM 184 N GLN A 44 -1.368 2.616 3.122 1.00 0.00 N ATOM 185 CA GLN A 44 -2.790 2.975 3.389 1.00 0.00 C ATOM 186 C GLN A 44 -3.424 3.559 2.125 1.00 0.00 C ATOM 187 O GLN A 44 -4.597 3.375 1.863 1.00 0.00 O ATOM 188 CB GLN A 44 -2.732 4.026 4.499 1.00 0.00 C ATOM 189 CG GLN A 44 -2.203 3.382 5.783 1.00 0.00 C ATOM 190 CD GLN A 44 -2.116 4.438 6.887 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.160 5.622 6.617 1.00 0.00 O ATOM 192 NE2 GLN A 44 -1.992 4.057 8.129 1.00 0.00 N ATOM 0 H GLN A 44 -0.682 3.099 3.702 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.391 2.113 3.680 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.086 4.851 4.200 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.724 4.444 4.671 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.861 2.570 6.093 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.220 2.945 5.605 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.955 3.063 8.356 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.932 4.753 8.872 1.00 0.00 H new ATOM 201 N HIS A 45 -2.654 4.258 1.336 1.00 0.00 N ATOM 202 CA HIS A 45 -3.209 4.851 0.086 1.00 0.00 C ATOM 203 C HIS A 45 -3.893 3.767 -0.750 1.00 0.00 C ATOM 204 O HIS A 45 -5.010 3.928 -1.201 1.00 0.00 O ATOM 205 CB HIS A 45 -1.993 5.414 -0.653 1.00 0.00 C ATOM 206 CG HIS A 45 -2.447 6.189 -1.859 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.482 5.629 -3.127 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.886 7.481 -2.007 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.929 6.574 -3.975 1.00 0.00 C ATOM 210 NE2 HIS A 45 -3.190 7.722 -3.344 1.00 0.00 N ATOM 0 H HIS A 45 -1.665 4.444 1.503 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.957 5.618 0.284 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.419 6.060 0.011 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.333 4.602 -0.958 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.981 8.201 -1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.061 6.422 -5.036 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.537 8.589 -3.754 1.00 0.00 H new ATOM 218 N ILE A 46 -3.230 2.662 -0.957 1.00 0.00 N ATOM 219 CA ILE A 46 -3.840 1.563 -1.759 1.00 0.00 C ATOM 220 C ILE A 46 -5.242 1.241 -1.234 1.00 0.00 C ATOM 221 O ILE A 46 -6.182 1.101 -1.991 1.00 0.00 O ATOM 222 CB ILE A 46 -2.904 0.370 -1.567 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.539 0.686 -2.180 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.500 -0.860 -2.256 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.561 -0.447 -1.862 1.00 0.00 C ATOM 0 H ILE A 46 -2.292 2.472 -0.605 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.951 1.828 -2.810 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.785 0.170 -0.502 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.633 0.807 -3.259 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.161 1.629 -1.785 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.834 -1.712 -2.120 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.472 -1.087 -1.819 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.619 -0.659 -3.321 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.412 -0.221 -2.299 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.459 -0.547 -0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.938 -1.381 -2.279 1.00 0.00 H new ATOM 237 N TYR A 47 -5.390 1.122 0.057 1.00 0.00 N ATOM 238 CA TYR A 47 -6.733 0.810 0.627 1.00 0.00 C ATOM 239 C TYR A 47 -7.791 1.737 0.022 1.00 0.00 C ATOM 240 O TYR A 47 -8.887 1.319 -0.295 1.00 0.00 O ATOM 241 CB TYR A 47 -6.595 1.064 2.129 1.00 0.00 C ATOM 242 CG TYR A 47 -7.877 0.675 2.823 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.091 -0.655 3.204 1.00 0.00 C ATOM 244 CD2 TYR A 47 -8.854 1.643 3.084 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.282 -1.017 3.846 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.045 1.281 3.725 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.258 -0.049 4.106 1.00 0.00 C ATOM 248 OH TYR A 47 -11.431 -0.407 4.738 1.00 0.00 O ATOM 0 H TYR A 47 -4.641 1.227 0.741 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.045 -0.212 0.413 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.762 0.488 2.531 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.374 2.115 2.312 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.338 -1.402 3.003 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.689 2.669 2.791 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.447 -2.043 4.140 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -10.799 2.028 3.925 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.000 0.384 4.843 1.00 0.00 H new ATOM 258 N GLU A 48 -7.470 2.992 -0.144 1.00 0.00 N ATOM 259 CA GLU A 48 -8.459 3.944 -0.731 1.00 0.00 C ATOM 260 C GLU A 48 -8.755 3.563 -2.184 1.00 0.00 C ATOM 261 O GLU A 48 -9.883 3.614 -2.631 1.00 0.00 O ATOM 262 CB GLU A 48 -7.781 5.313 -0.664 1.00 0.00 C ATOM 263 CG GLU A 48 -7.554 5.702 0.798 1.00 0.00 C ATOM 264 CD GLU A 48 -6.929 7.098 0.859 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.565 7.609 -0.188 1.00 0.00 O ATOM 266 OE2 GLU A 48 -6.827 7.633 1.951 1.00 0.00 O ATOM 0 H GLU A 48 -6.567 3.399 0.101 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.410 3.935 -0.198 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.830 5.285 -1.195 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.400 6.061 -1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.499 5.690 1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.900 4.977 1.282 1.00 0.00 H new ATOM 273 N THR A 49 -7.750 3.181 -2.923 1.00 0.00 N ATOM 274 CA THR A 49 -7.974 2.798 -4.347 1.00 0.00 C ATOM 275 C THR A 49 -8.930 1.605 -4.430 1.00 0.00 C ATOM 276 O THR A 49 -9.885 1.615 -5.182 1.00 0.00 O ATOM 277 CB THR A 49 -6.590 2.415 -4.876 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.718 3.530 -4.763 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.699 1.995 -6.343 1.00 0.00 C ATOM 0 H THR A 49 -6.784 3.117 -2.603 1.00 0.00 H new ATOM 0 HA THR A 49 -8.423 3.605 -4.926 1.00 0.00 H new ATOM 0 HB THR A 49 -6.195 1.583 -4.293 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.830 3.287 -5.100 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.712 1.723 -6.718 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.368 1.139 -6.428 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.094 2.824 -6.930 1.00 0.00 H new ATOM 287 N TYR A 50 -8.681 0.579 -3.663 1.00 0.00 N ATOM 288 CA TYR A 50 -9.577 -0.612 -3.698 1.00 0.00 C ATOM 289 C TYR A 50 -10.909 -0.290 -3.015 1.00 0.00 C ATOM 290 O TYR A 50 -11.921 -0.906 -3.284 1.00 0.00 O ATOM 291 CB TYR A 50 -8.826 -1.696 -2.927 1.00 0.00 C ATOM 292 CG TYR A 50 -7.722 -2.259 -3.793 1.00 0.00 C ATOM 293 CD1 TYR A 50 -6.486 -1.605 -3.866 1.00 0.00 C ATOM 294 CD2 TYR A 50 -7.933 -3.437 -4.522 1.00 0.00 C ATOM 295 CE1 TYR A 50 -5.463 -2.125 -4.666 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.909 -3.958 -5.322 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.673 -3.302 -5.394 1.00 0.00 C ATOM 298 OH TYR A 50 -4.665 -3.815 -6.184 1.00 0.00 O ATOM 0 H TYR A 50 -7.897 0.514 -3.014 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.810 -0.925 -4.716 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.407 -1.281 -2.010 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.513 -2.490 -2.633 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.322 -0.698 -3.304 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -8.886 -3.943 -4.467 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.511 -1.618 -4.722 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -7.072 -4.866 -5.884 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.976 -4.636 -6.619 1.00 0.00 H new ATOM 308 N GLY A 51 -10.915 0.671 -2.131 1.00 0.00 N ATOM 309 CA GLY A 51 -12.181 1.031 -1.432 1.00 0.00 C ATOM 310 C GLY A 51 -12.821 -0.233 -0.854 1.00 0.00 C ATOM 311 O GLY A 51 -12.376 -0.756 0.148 1.00 0.00 O ATOM 0 H GLY A 51 -10.099 1.221 -1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.978 1.746 -0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -12.868 1.514 -2.127 1.00 0.00 H new HETATM 315 N NH2 A 52 -13.860 -0.750 -1.450 1.00 0.00 N TER 318 NH2 A 52