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= -4.8! K(o=-4.8!,f=-2.5) USER MOD Single : A 41 ASN : amide:sc= -3.57! C(o=-3.6!,f=-2.7!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -170:sc= -0.0647 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 1.242 0.251 12.828 1.00 0.00 C HETATM 2 O ACE A 33 1.660 -0.207 13.873 1.00 0.00 O HETATM 3 CH3 ACE A 33 -0.259 0.378 12.562 1.00 0.00 C HETATM 0 H1 ACE A 33 -0.511 1.425 12.391 1.00 0.00 H new HETATM 0 H2 ACE A 33 -0.523 -0.207 11.681 1.00 0.00 H new HETATM 0 H3 ACE A 33 -0.814 0.007 13.424 1.00 0.00 H new ATOM 7 N PHE A 34 2.057 0.655 11.892 1.00 0.00 N ATOM 8 CA PHE A 34 3.533 0.561 12.094 1.00 0.00 C ATOM 9 C PHE A 34 4.189 1.918 11.830 1.00 0.00 C ATOM 10 O PHE A 34 4.736 2.149 10.770 1.00 0.00 O ATOM 11 CB PHE A 34 4.015 -0.473 11.073 1.00 0.00 C ATOM 12 CG PHE A 34 3.716 -1.865 11.576 1.00 0.00 C ATOM 13 CD1 PHE A 34 4.187 -2.274 12.829 1.00 0.00 C ATOM 14 CD2 PHE A 34 2.969 -2.748 10.786 1.00 0.00 C ATOM 15 CE1 PHE A 34 3.912 -3.565 13.293 1.00 0.00 C ATOM 16 CE2 PHE A 34 2.692 -4.039 11.250 1.00 0.00 C ATOM 17 CZ PHE A 34 3.163 -4.448 12.504 1.00 0.00 C ATOM 0 H PHE A 34 1.766 1.046 10.996 1.00 0.00 H new ATOM 0 HA PHE A 34 3.790 0.274 13.114 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.522 -0.309 10.115 1.00 0.00 H new ATOM 0 HB3 PHE A 34 5.086 -0.359 10.904 1.00 0.00 H new ATOM 0 HD1 PHE A 34 4.763 -1.593 13.438 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.607 -2.433 9.819 1.00 0.00 H new ATOM 0 HE1 PHE A 34 4.277 -3.881 14.259 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.115 -4.720 10.641 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.949 -5.444 12.863 1.00 0.00 H new ATOM 27 N PRO A 35 4.109 2.775 12.811 1.00 0.00 N ATOM 28 CA PRO A 35 4.718 4.122 12.647 1.00 0.00 C ATOM 29 C PRO A 35 6.241 4.009 12.539 1.00 0.00 C ATOM 30 O PRO A 35 6.927 4.972 12.259 1.00 0.00 O ATOM 31 CB PRO A 35 4.322 4.865 13.918 1.00 0.00 C ATOM 32 CG PRO A 35 4.092 3.791 14.930 1.00 0.00 C ATOM 33 CD PRO A 35 3.599 2.584 14.177 1.00 0.00 C ATOM 0 HA PRO A 35 4.381 4.631 11.744 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.108 5.549 14.238 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.423 5.462 13.764 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.012 3.562 15.467 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.360 4.109 15.672 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.975 1.660 14.616 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.511 2.524 14.191 1.00 0.00 H new ATOM 41 N ARG A 36 6.775 2.839 12.764 1.00 0.00 N ATOM 42 CA ARG A 36 8.253 2.662 12.680 1.00 0.00 C ATOM 43 C ARG A 36 8.740 2.866 11.242 1.00 0.00 C ATOM 44 O ARG A 36 9.877 3.226 11.010 1.00 0.00 O ATOM 45 CB ARG A 36 8.501 1.222 13.127 1.00 0.00 C ATOM 46 CG ARG A 36 8.086 1.058 14.590 1.00 0.00 C ATOM 47 CD ARG A 36 8.368 -0.376 15.040 1.00 0.00 C ATOM 48 NE ARG A 36 7.634 -1.233 14.066 1.00 0.00 N ATOM 49 CZ ARG A 36 7.884 -2.512 14.004 1.00 0.00 C ATOM 50 NH1 ARG A 36 8.430 -3.120 15.021 1.00 0.00 N ATOM 51 NH2 ARG A 36 7.587 -3.185 12.925 1.00 0.00 N ATOM 0 H ARG A 36 6.251 1.997 13.003 1.00 0.00 H new ATOM 0 HA ARG A 36 8.788 3.384 13.297 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.935 0.534 12.499 1.00 0.00 H new ATOM 0 HB3 ARG A 36 9.555 0.970 13.007 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.634 1.762 15.216 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.026 1.286 14.707 1.00 0.00 H new ATOM 0 HD2 ARG A 36 9.437 -0.591 15.029 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.019 -0.547 16.058 1.00 0.00 H new ATOM 0 HE ARG A 36 6.936 -0.819 13.448 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.661 -2.595 15.865 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.625 -4.120 14.973 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.159 -2.711 12.130 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.783 -4.185 12.878 1.00 0.00 H new ATOM 65 N ILE A 37 7.897 2.631 10.273 1.00 0.00 N ATOM 66 CA ILE A 37 8.330 2.806 8.856 1.00 0.00 C ATOM 67 C ILE A 37 7.407 3.785 8.125 1.00 0.00 C ATOM 68 O ILE A 37 6.230 3.541 7.956 1.00 0.00 O ATOM 69 CB ILE A 37 8.256 1.406 8.236 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.231 1.522 6.709 1.00 0.00 C ATOM 71 CG2 ILE A 37 6.996 0.688 8.719 1.00 0.00 C ATOM 72 CD1 ILE A 37 9.361 2.447 6.255 1.00 0.00 C ATOM 0 H ILE A 37 6.932 2.327 10.400 1.00 0.00 H new ATOM 0 HA ILE A 37 9.334 3.223 8.784 1.00 0.00 H new ATOM 0 HB ILE A 37 9.131 0.832 8.541 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.347 0.537 6.256 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.269 1.914 6.378 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.951 -0.306 8.274 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.022 0.599 9.805 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.116 1.259 8.423 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.347 2.532 5.168 1.00 0.00 H new ATOM 0 HD12 ILE A 37 9.224 3.433 6.698 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.319 2.035 6.574 1.00 0.00 H new ATOM 84 N TRP A 38 7.943 4.895 7.688 1.00 0.00 N ATOM 85 CA TRP A 38 7.113 5.902 6.966 1.00 0.00 C ATOM 86 C TRP A 38 6.432 5.270 5.746 1.00 0.00 C ATOM 87 O TRP A 38 5.283 5.542 5.455 1.00 0.00 O ATOM 88 CB TRP A 38 8.100 6.986 6.527 1.00 0.00 C ATOM 89 CG TRP A 38 9.120 6.399 5.603 1.00 0.00 C ATOM 90 CD1 TRP A 38 10.373 6.032 5.961 1.00 0.00 C ATOM 91 CD2 TRP A 38 8.999 6.105 4.180 1.00 0.00 C ATOM 92 NE1 TRP A 38 11.025 5.529 4.850 1.00 0.00 N ATOM 93 CE2 TRP A 38 10.220 5.553 3.729 1.00 0.00 C ATOM 94 CE3 TRP A 38 7.957 6.261 3.248 1.00 0.00 C ATOM 95 CZ2 TRP A 38 10.402 5.168 2.400 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.136 5.876 1.910 1.00 0.00 C ATOM 97 CH2 TRP A 38 9.356 5.330 1.487 1.00 0.00 C ATOM 0 H TRP A 38 8.925 5.147 7.801 1.00 0.00 H new ATOM 0 HA TRP A 38 6.317 6.300 7.595 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.567 7.795 6.028 1.00 0.00 H new ATOM 0 HB3 TRP A 38 8.591 7.418 7.399 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.794 6.118 6.952 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.984 5.182 4.858 1.00 0.00 H new ATOM 0 HE3 TRP A 38 7.013 6.680 3.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.344 4.748 2.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.330 6.001 1.203 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.488 5.035 0.457 1.00 0.00 H new ATOM 108 N LEU A 39 7.134 4.440 5.023 1.00 0.00 N ATOM 109 CA LEU A 39 6.532 3.806 3.814 1.00 0.00 C ATOM 110 C LEU A 39 5.329 2.946 4.196 1.00 0.00 C ATOM 111 O LEU A 39 4.559 2.534 3.352 1.00 0.00 O ATOM 112 CB LEU A 39 7.645 2.939 3.222 1.00 0.00 C ATOM 113 CG LEU A 39 7.154 2.300 1.923 1.00 0.00 C ATOM 114 CD1 LEU A 39 8.056 2.735 0.765 1.00 0.00 C ATOM 115 CD2 LEU A 39 7.194 0.776 2.057 1.00 0.00 C ATOM 0 H LEU A 39 8.099 4.173 5.217 1.00 0.00 H new ATOM 0 HA LEU A 39 6.170 4.549 3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.530 3.545 3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.936 2.166 3.933 1.00 0.00 H new ATOM 0 HG LEU A 39 6.131 2.621 1.725 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.705 2.279 -0.161 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.026 3.820 0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.080 2.416 0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.844 0.320 1.131 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.217 0.455 2.256 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.550 0.466 2.880 1.00 0.00 H new ATOM 127 N HIS A 40 5.152 2.673 5.458 1.00 0.00 N ATOM 128 CA HIS A 40 3.988 1.842 5.868 1.00 0.00 C ATOM 129 C HIS A 40 2.707 2.675 5.812 1.00 0.00 C ATOM 130 O HIS A 40 1.622 2.154 5.656 1.00 0.00 O ATOM 131 CB HIS A 40 4.278 1.407 7.300 1.00 0.00 C ATOM 132 CG HIS A 40 3.087 0.652 7.824 1.00 0.00 C ATOM 133 ND1 HIS A 40 2.741 -0.602 7.347 1.00 0.00 N ATOM 134 CD2 HIS A 40 2.144 0.966 8.772 1.00 0.00 C ATOM 135 CE1 HIS A 40 1.633 -0.994 8.002 1.00 0.00 C ATOM 136 NE2 HIS A 40 1.227 -0.075 8.883 1.00 0.00 N ATOM 0 H HIS A 40 5.757 2.986 6.217 1.00 0.00 H new ATOM 0 HA HIS A 40 3.847 0.984 5.210 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.168 0.778 7.331 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.480 2.276 7.926 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.118 1.882 9.344 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.133 -1.937 7.836 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.419 -0.126 9.503 1.00 0.00 H new ATOM 144 N ASN A 41 2.827 3.969 5.929 1.00 0.00 N ATOM 145 CA ASN A 41 1.614 4.834 5.870 1.00 0.00 C ATOM 146 C ASN A 41 1.191 5.003 4.410 1.00 0.00 C ATOM 147 O ASN A 41 0.072 5.374 4.112 1.00 0.00 O ATOM 148 CB ASN A 41 2.040 6.174 6.473 1.00 0.00 C ATOM 149 CG ASN A 41 2.909 5.925 7.709 1.00 0.00 C ATOM 150 OD1 ASN A 41 2.410 5.562 8.755 1.00 0.00 O ATOM 151 ND2 ASN A 41 4.198 6.104 7.631 1.00 0.00 N ATOM 0 H ASN A 41 3.709 4.464 6.062 1.00 0.00 H new ATOM 0 HA ASN A 41 0.767 4.412 6.411 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.594 6.756 5.737 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.161 6.758 6.745 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.786 5.939 8.448 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.618 6.409 6.753 1.00 0.00 H new ATOM 158 N LEU A 42 2.083 4.717 3.499 1.00 0.00 N ATOM 159 CA LEU A 42 1.742 4.840 2.056 1.00 0.00 C ATOM 160 C LEU A 42 0.800 3.704 1.667 1.00 0.00 C ATOM 161 O LEU A 42 -0.066 3.855 0.829 1.00 0.00 O ATOM 162 CB LEU A 42 3.077 4.713 1.320 1.00 0.00 C ATOM 163 CG LEU A 42 3.779 6.071 1.297 1.00 0.00 C ATOM 164 CD1 LEU A 42 4.293 6.404 2.699 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.956 6.020 0.320 1.00 0.00 C ATOM 0 H LEU A 42 3.034 4.403 3.695 1.00 0.00 H new ATOM 0 HA LEU A 42 1.242 5.778 1.815 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.708 3.974 1.814 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.911 4.360 0.302 1.00 0.00 H new ATOM 0 HG LEU A 42 3.075 6.839 0.977 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.794 7.372 2.683 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.455 6.441 3.395 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.998 5.637 3.020 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.457 6.988 0.303 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.661 5.252 0.639 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.590 5.784 -0.679 1.00 0.00 H new ATOM 177 N GLY A 43 0.961 2.565 2.285 1.00 0.00 N ATOM 178 CA GLY A 43 0.074 1.413 1.972 1.00 0.00 C ATOM 179 C GLY A 43 -1.380 1.830 2.186 1.00 0.00 C ATOM 180 O GLY A 43 -2.247 1.520 1.395 1.00 0.00 O ATOM 0 H GLY A 43 1.671 2.384 2.995 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.225 1.091 0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.320 0.565 2.611 1.00 0.00 H new ATOM 184 N GLN A 44 -1.653 2.541 3.246 1.00 0.00 N ATOM 185 CA GLN A 44 -3.052 2.983 3.501 1.00 0.00 C ATOM 186 C GLN A 44 -3.621 3.633 2.240 1.00 0.00 C ATOM 187 O GLN A 44 -4.765 3.430 1.886 1.00 0.00 O ATOM 188 CB GLN A 44 -2.954 4.002 4.637 1.00 0.00 C ATOM 189 CG GLN A 44 -2.456 3.304 5.904 1.00 0.00 C ATOM 190 CD GLN A 44 -2.331 4.325 7.038 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.351 5.518 6.804 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.200 3.903 8.266 1.00 0.00 N ATOM 0 H GLN A 44 -0.969 2.834 3.944 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.710 2.155 3.765 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.273 4.807 4.360 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.928 4.456 4.818 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.147 2.511 6.190 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.491 2.834 5.717 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.183 2.902 8.462 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.114 4.574 9.029 1.00 0.00 H new ATOM 201 N HIS A 45 -2.826 4.408 1.551 1.00 0.00 N ATOM 202 CA HIS A 45 -3.323 5.057 0.307 1.00 0.00 C ATOM 203 C HIS A 45 -3.902 3.994 -0.625 1.00 0.00 C ATOM 204 O HIS A 45 -4.875 4.221 -1.316 1.00 0.00 O ATOM 205 CB HIS A 45 -2.095 5.721 -0.319 1.00 0.00 C ATOM 206 CG HIS A 45 -2.521 6.534 -1.509 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.306 7.667 -1.385 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.278 6.391 -2.853 1.00 0.00 C ATOM 209 CE1 HIS A 45 -3.508 8.159 -2.620 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.904 7.419 -3.553 1.00 0.00 N ATOM 0 H HIS A 45 -1.858 4.618 1.796 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.112 5.784 0.498 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.600 6.359 0.413 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.373 4.963 -0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.691 5.602 -3.299 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.088 9.045 -2.832 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.902 7.573 -4.561 1.00 0.00 H new ATOM 218 N ILE A 46 -3.316 2.826 -0.639 1.00 0.00 N ATOM 219 CA ILE A 46 -3.841 1.741 -1.514 1.00 0.00 C ATOM 220 C ILE A 46 -5.261 1.379 -1.076 1.00 0.00 C ATOM 221 O ILE A 46 -6.149 1.211 -1.888 1.00 0.00 O ATOM 222 CB ILE A 46 -2.893 0.559 -1.301 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.509 0.907 -1.855 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.437 -0.671 -2.029 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.514 -0.190 -1.471 1.00 0.00 C ATOM 0 H ILE A 46 -2.498 2.578 -0.083 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.886 2.032 -2.564 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.815 0.346 -0.235 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.555 1.008 -2.939 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.178 1.867 -1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.761 -1.512 -1.877 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.422 -0.921 -1.635 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.516 -0.457 -3.095 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.471 0.058 -1.866 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.461 -0.269 -0.385 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.843 -1.142 -1.888 1.00 0.00 H new ATOM 237 N TYR A 47 -5.483 1.271 0.206 1.00 0.00 N ATOM 238 CA TYR A 47 -6.848 0.936 0.702 1.00 0.00 C ATOM 239 C TYR A 47 -7.888 1.745 -0.075 1.00 0.00 C ATOM 240 O TYR A 47 -8.882 1.220 -0.538 1.00 0.00 O ATOM 241 CB TYR A 47 -6.840 1.349 2.174 1.00 0.00 C ATOM 242 CG TYR A 47 -8.148 0.962 2.816 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.324 -0.333 3.316 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.184 1.898 2.913 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.538 -0.693 3.913 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.398 1.539 3.510 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.575 0.244 4.010 1.00 0.00 C ATOM 248 OH TYR A 47 -11.771 -0.111 4.600 1.00 0.00 O ATOM 0 H TYR A 47 -4.778 1.400 0.931 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.096 -0.118 0.576 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.012 0.866 2.693 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.686 2.425 2.259 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.524 -1.054 3.241 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.047 2.897 2.527 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.675 -1.692 4.299 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.198 2.261 3.585 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.382 0.655 4.587 1.00 0.00 H new ATOM 258 N GLU A 48 -7.660 3.020 -0.229 1.00 0.00 N ATOM 259 CA GLU A 48 -8.627 3.866 -0.983 1.00 0.00 C ATOM 260 C GLU A 48 -8.648 3.444 -2.453 1.00 0.00 C ATOM 261 O GLU A 48 -9.655 3.546 -3.127 1.00 0.00 O ATOM 262 CB GLU A 48 -8.101 5.294 -0.840 1.00 0.00 C ATOM 263 CG GLU A 48 -8.176 5.722 0.626 1.00 0.00 C ATOM 264 CD GLU A 48 -7.711 7.173 0.758 1.00 0.00 C ATOM 265 OE1 GLU A 48 -7.219 7.708 -0.222 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.851 7.726 1.837 1.00 0.00 O ATOM 0 H GLU A 48 -6.845 3.513 0.135 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.646 3.772 -0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.072 5.351 -1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.688 5.973 -1.458 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -9.197 5.621 0.994 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.551 5.072 1.238 1.00 0.00 H new ATOM 273 N THR A 49 -7.543 2.964 -2.955 1.00 0.00 N ATOM 274 CA THR A 49 -7.498 2.528 -4.380 1.00 0.00 C ATOM 275 C THR A 49 -8.460 1.359 -4.597 1.00 0.00 C ATOM 276 O THR A 49 -9.213 1.329 -5.549 1.00 0.00 O ATOM 277 CB THR A 49 -6.050 2.089 -4.614 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.177 3.179 -4.350 1.00 0.00 O ATOM 279 CG2 THR A 49 -5.877 1.636 -6.064 1.00 0.00 C ATOM 0 H THR A 49 -6.669 2.855 -2.440 1.00 0.00 H new ATOM 0 HA THR A 49 -7.797 3.318 -5.069 1.00 0.00 H new ATOM 0 HB THR A 49 -5.811 1.261 -3.947 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.271 2.952 -4.648 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.845 1.324 -6.227 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.545 0.799 -6.266 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.117 2.461 -6.734 1.00 0.00 H new ATOM 287 N TYR A 50 -8.442 0.395 -3.716 1.00 0.00 N ATOM 288 CA TYR A 50 -9.357 -0.772 -3.864 1.00 0.00 C ATOM 289 C TYR A 50 -10.328 -0.833 -2.683 1.00 0.00 C ATOM 290 O TYR A 50 -10.825 -1.884 -2.330 1.00 0.00 O ATOM 291 CB TYR A 50 -8.442 -1.996 -3.863 1.00 0.00 C ATOM 292 CG TYR A 50 -7.874 -2.195 -2.477 1.00 0.00 C ATOM 293 CD1 TYR A 50 -6.679 -1.564 -2.115 1.00 0.00 C ATOM 294 CD2 TYR A 50 -8.543 -3.010 -1.557 1.00 0.00 C ATOM 295 CE1 TYR A 50 -6.152 -1.747 -0.831 1.00 0.00 C ATOM 296 CE2 TYR A 50 -8.017 -3.193 -0.272 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.822 -2.562 0.091 1.00 0.00 C ATOM 298 OH TYR A 50 -6.303 -2.743 1.357 1.00 0.00 O ATOM 0 H TYR A 50 -7.832 0.366 -2.899 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.958 -0.712 -4.771 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.999 -2.881 -4.170 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.635 -1.861 -4.583 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.163 -0.936 -2.826 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -9.465 -3.498 -1.838 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.229 -1.260 -0.551 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.534 -3.821 0.439 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.891 -3.336 1.870 1.00 0.00 H new ATOM 308 N GLY A 51 -10.600 0.284 -2.066 1.00 0.00 N ATOM 309 CA GLY A 51 -11.537 0.287 -0.908 1.00 0.00 C ATOM 310 C GLY A 51 -11.038 -0.697 0.153 1.00 0.00 C ATOM 311 O GLY A 51 -9.905 -1.134 0.115 1.00 0.00 O ATOM 0 H GLY A 51 -10.214 1.195 -2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.607 1.289 -0.486 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -12.538 0.008 -1.236 1.00 0.00 H new HETATM 315 N NH2 A 52 -11.846 -1.068 1.109 1.00 0.00 N TER 318 NH2 A 52