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= -8.02! C(o=-8!,f=-17!) USER MOD Single : A 41 ASN : amide:sc= -3.27! K(o=-3.3!,f=-0.18) 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=-0.16) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00105 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 4.692 -4.206 9.333 1.00 0.00 C HETATM 2 O ACE A 33 4.047 -3.389 8.708 1.00 0.00 O HETATM 3 CH3 ACE A 33 4.762 -5.670 8.889 1.00 0.00 C HETATM 0 H1 ACE A 33 5.799 -5.940 8.687 1.00 0.00 H new HETATM 0 H2 ACE A 33 4.368 -6.309 9.679 1.00 0.00 H new HETATM 0 H3 ACE A 33 4.169 -5.805 7.984 1.00 0.00 H new ATOM 7 N PHE A 34 5.349 -3.871 10.410 1.00 0.00 N ATOM 8 CA PHE A 34 5.319 -2.461 10.901 1.00 0.00 C ATOM 9 C PHE A 34 6.740 -1.925 11.059 1.00 0.00 C ATOM 10 O PHE A 34 7.281 -1.904 12.147 1.00 0.00 O ATOM 11 CB PHE A 34 4.623 -2.536 12.261 1.00 0.00 C ATOM 12 CG PHE A 34 3.696 -1.355 12.430 1.00 0.00 C ATOM 13 CD1 PHE A 34 4.196 -0.134 12.899 1.00 0.00 C ATOM 14 CD2 PHE A 34 2.336 -1.483 12.124 1.00 0.00 C ATOM 15 CE1 PHE A 34 3.336 0.959 13.059 1.00 0.00 C ATOM 16 CE2 PHE A 34 1.476 -0.389 12.284 1.00 0.00 C ATOM 17 CZ PHE A 34 1.975 0.832 12.752 1.00 0.00 C ATOM 0 H PHE A 34 5.907 -4.513 10.973 1.00 0.00 H new ATOM 0 HA PHE A 34 4.804 -1.793 10.211 1.00 0.00 H new ATOM 0 HB2 PHE A 34 4.060 -3.466 12.340 1.00 0.00 H new ATOM 0 HB3 PHE A 34 5.365 -2.544 13.059 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.245 -0.036 13.137 1.00 0.00 H new ATOM 0 HD2 PHE A 34 1.950 -2.425 11.765 1.00 0.00 H new ATOM 0 HE1 PHE A 34 3.722 1.901 13.419 1.00 0.00 H new ATOM 0 HE2 PHE A 34 0.427 -0.488 12.046 1.00 0.00 H new ATOM 0 HZ PHE A 34 1.312 1.675 12.876 1.00 0.00 H new ATOM 27 N PRO A 35 7.293 -1.492 9.960 1.00 0.00 N ATOM 28 CA PRO A 35 8.667 -0.937 10.022 1.00 0.00 C ATOM 29 C PRO A 35 8.641 0.422 10.725 1.00 0.00 C ATOM 30 O PRO A 35 9.665 1.034 10.958 1.00 0.00 O ATOM 31 CB PRO A 35 9.074 -0.787 8.559 1.00 0.00 C ATOM 32 CG PRO A 35 7.785 -0.663 7.816 1.00 0.00 C ATOM 33 CD PRO A 35 6.761 -1.450 8.589 1.00 0.00 C ATOM 0 HA PRO A 35 9.362 -1.566 10.578 1.00 0.00 H new ATOM 0 HB2 PRO A 35 9.702 0.092 8.411 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.646 -1.649 8.217 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.486 0.382 7.731 1.00 0.00 H new ATOM 0 HG3 PRO A 35 7.885 -1.049 6.802 1.00 0.00 H new ATOM 0 HD2 PRO A 35 5.783 -0.970 8.556 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.638 -2.453 8.179 1.00 0.00 H new ATOM 41 N ARG A 36 7.471 0.898 11.064 1.00 0.00 N ATOM 42 CA ARG A 36 7.368 2.213 11.753 1.00 0.00 C ATOM 43 C ARG A 36 8.015 3.302 10.900 1.00 0.00 C ATOM 44 O ARG A 36 8.622 4.222 11.409 1.00 0.00 O ATOM 45 CB ARG A 36 8.126 2.034 13.067 1.00 0.00 C ATOM 46 CG ARG A 36 7.446 0.948 13.902 1.00 0.00 C ATOM 47 CD ARG A 36 8.144 0.842 15.257 1.00 0.00 C ATOM 48 NE ARG A 36 7.550 -0.367 15.893 1.00 0.00 N ATOM 49 CZ ARG A 36 7.372 -0.401 17.184 1.00 0.00 C ATOM 50 NH1 ARG A 36 6.289 0.102 17.708 1.00 0.00 N ATOM 51 NH2 ARG A 36 8.282 -0.937 17.953 1.00 0.00 N ATOM 0 H ARG A 36 6.582 0.429 10.892 1.00 0.00 H new ATOM 0 HA ARG A 36 6.334 2.514 11.922 1.00 0.00 H new ATOM 0 HB2 ARG A 36 9.162 1.760 12.868 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.146 2.974 13.619 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.392 1.187 14.041 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.490 -0.009 13.381 1.00 0.00 H new ATOM 0 HD2 ARG A 36 9.223 0.739 15.140 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.973 1.733 15.862 1.00 0.00 H new ATOM 0 HE ARG A 36 7.283 -1.167 15.319 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.580 0.523 17.108 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.151 0.075 18.718 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.130 -1.328 17.543 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.144 -0.964 18.963 1.00 0.00 H new ATOM 65 N ILE A 37 7.884 3.210 9.605 1.00 0.00 N ATOM 66 CA ILE A 37 8.493 4.257 8.732 1.00 0.00 C ATOM 67 C ILE A 37 7.426 4.891 7.827 1.00 0.00 C ATOM 68 O ILE A 37 6.281 4.482 7.819 1.00 0.00 O ATOM 69 CB ILE A 37 9.574 3.539 7.917 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.947 2.420 7.090 1.00 0.00 C ATOM 71 CG2 ILE A 37 10.612 2.941 8.868 1.00 0.00 C ATOM 72 CD1 ILE A 37 8.875 2.853 5.628 1.00 0.00 C ATOM 0 H ILE A 37 7.388 2.465 9.116 1.00 0.00 H new ATOM 0 HA ILE A 37 8.922 5.075 9.311 1.00 0.00 H new ATOM 0 HB ILE A 37 10.052 4.255 7.249 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.538 1.509 7.183 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.949 2.192 7.463 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.382 2.430 8.291 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.068 3.737 9.456 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.126 2.229 9.536 1.00 0.00 H new ATOM 0 HD11 ILE A 37 8.428 2.056 5.034 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.266 3.753 5.545 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.880 3.059 5.260 1.00 0.00 H new ATOM 84 N TRP A 38 7.790 5.909 7.090 1.00 0.00 N ATOM 85 CA TRP A 38 6.799 6.603 6.211 1.00 0.00 C ATOM 86 C TRP A 38 6.127 5.633 5.225 1.00 0.00 C ATOM 87 O TRP A 38 4.922 5.635 5.078 1.00 0.00 O ATOM 88 CB TRP A 38 7.609 7.673 5.469 1.00 0.00 C ATOM 89 CG TRP A 38 8.579 7.024 4.536 1.00 0.00 C ATOM 90 CD1 TRP A 38 9.880 6.777 4.814 1.00 0.00 C ATOM 91 CD2 TRP A 38 8.349 6.540 3.183 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.461 6.164 3.718 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.557 5.996 2.689 1.00 0.00 C ATOM 94 CE3 TRP A 38 7.218 6.517 2.347 1.00 0.00 C ATOM 95 CZ2 TRP A 38 9.640 5.447 1.409 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.300 5.965 1.059 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.509 5.432 0.593 1.00 0.00 C ATOM 0 H TRP A 38 8.735 6.292 7.059 1.00 0.00 H new ATOM 0 HA TRP A 38 5.983 7.033 6.792 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.938 8.327 4.912 1.00 0.00 H new ATOM 0 HB3 TRP A 38 8.143 8.298 6.185 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.382 7.019 5.739 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.437 5.872 3.676 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.282 6.926 2.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.573 5.037 1.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.427 5.951 0.424 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.565 5.009 -0.399 1.00 0.00 H new ATOM 108 N LEU A 39 6.879 4.809 4.545 1.00 0.00 N ATOM 109 CA LEU A 39 6.245 3.861 3.576 1.00 0.00 C ATOM 110 C LEU A 39 5.113 3.085 4.255 1.00 0.00 C ATOM 111 O LEU A 39 4.094 2.811 3.655 1.00 0.00 O ATOM 112 CB LEU A 39 7.356 2.905 3.133 1.00 0.00 C ATOM 113 CG LEU A 39 6.953 2.230 1.819 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.887 2.695 0.700 1.00 0.00 C ATOM 115 CD2 LEU A 39 7.057 0.709 1.974 1.00 0.00 C ATOM 0 H LEU A 39 7.895 4.749 4.615 1.00 0.00 H new ATOM 0 HA LEU A 39 5.811 4.388 2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.290 3.451 3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.532 2.153 3.902 1.00 0.00 H new ATOM 0 HG LEU A 39 5.927 2.500 1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.601 2.215 -0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.813 3.777 0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.914 2.425 0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.770 0.228 1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.083 0.438 2.222 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.392 0.378 2.771 1.00 0.00 H new ATOM 127 N HIS A 40 5.282 2.728 5.499 1.00 0.00 N ATOM 128 CA HIS A 40 4.210 1.970 6.204 1.00 0.00 C ATOM 129 C HIS A 40 2.872 2.696 6.053 1.00 0.00 C ATOM 130 O HIS A 40 1.835 2.083 5.903 1.00 0.00 O ATOM 131 CB HIS A 40 4.637 1.930 7.672 1.00 0.00 C ATOM 132 CG HIS A 40 3.731 0.993 8.420 1.00 0.00 C ATOM 133 ND1 HIS A 40 3.705 -0.371 8.165 1.00 0.00 N ATOM 134 CD2 HIS A 40 2.798 1.207 9.404 1.00 0.00 C ATOM 135 CE1 HIS A 40 2.783 -0.918 8.976 1.00 0.00 C ATOM 136 NE2 HIS A 40 2.200 0.000 9.753 1.00 0.00 N ATOM 0 H HIS A 40 6.113 2.928 6.056 1.00 0.00 H new ATOM 0 HA HIS A 40 4.080 0.967 5.797 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.672 1.598 7.754 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.587 2.929 8.106 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.564 2.166 9.841 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.543 -1.971 8.997 1.00 0.00 H new ATOM 0 HE2 HIS A 40 1.473 -0.152 10.452 1.00 0.00 H new ATOM 144 N ASN A 41 2.887 4.000 6.086 1.00 0.00 N ATOM 145 CA ASN A 41 1.614 4.761 5.939 1.00 0.00 C ATOM 146 C ASN A 41 1.212 4.814 4.464 1.00 0.00 C ATOM 147 O ASN A 41 0.059 4.994 4.129 1.00 0.00 O ATOM 148 CB ASN A 41 1.922 6.165 6.463 1.00 0.00 C ATOM 149 CG ASN A 41 2.720 6.063 7.764 1.00 0.00 C ATOM 150 OD1 ASN A 41 2.153 6.009 8.836 1.00 0.00 O ATOM 151 ND2 ASN A 41 4.024 6.032 7.715 1.00 0.00 N ATOM 0 H ASN A 41 3.724 4.571 6.208 1.00 0.00 H new ATOM 0 HA ASN A 41 0.789 4.301 6.483 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.489 6.725 5.720 1.00 0.00 H new ATOM 0 HB3 ASN A 41 0.995 6.712 6.635 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.565 5.962 8.577 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.502 6.077 6.815 1.00 0.00 H new ATOM 158 N LEU A 42 2.161 4.654 3.581 1.00 0.00 N ATOM 159 CA LEU A 42 1.845 4.687 2.125 1.00 0.00 C ATOM 160 C LEU A 42 0.888 3.546 1.772 1.00 0.00 C ATOM 161 O LEU A 42 0.076 3.655 0.874 1.00 0.00 O ATOM 162 CB LEU A 42 3.192 4.501 1.425 1.00 0.00 C ATOM 163 CG LEU A 42 3.009 4.625 -0.088 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.725 6.084 -0.450 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.288 4.165 -0.792 1.00 0.00 C ATOM 0 H LEU A 42 3.144 4.501 3.807 1.00 0.00 H new ATOM 0 HA LEU A 42 1.358 5.614 1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.902 5.249 1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.609 3.525 1.672 1.00 0.00 H new ATOM 0 HG LEU A 42 2.172 4.003 -0.406 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.595 6.173 -1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.816 6.414 0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.562 6.707 -0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.161 4.252 -1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.123 4.789 -0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.492 3.126 -0.533 1.00 0.00 H new ATOM 177 N GLY A 43 0.976 2.451 2.475 1.00 0.00 N ATOM 178 CA GLY A 43 0.070 1.304 2.186 1.00 0.00 C ATOM 179 C GLY A 43 -1.383 1.745 2.380 1.00 0.00 C ATOM 180 O GLY A 43 -2.283 1.254 1.729 1.00 0.00 O ATOM 0 H GLY A 43 1.637 2.301 3.238 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.222 0.954 1.165 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.300 0.469 2.847 1.00 0.00 H new ATOM 184 N GLN A 44 -1.617 2.670 3.270 1.00 0.00 N ATOM 185 CA GLN A 44 -3.011 3.144 3.503 1.00 0.00 C ATOM 186 C GLN A 44 -3.597 3.709 2.208 1.00 0.00 C ATOM 187 O GLN A 44 -4.776 3.584 1.941 1.00 0.00 O ATOM 188 CB GLN A 44 -2.885 4.243 4.558 1.00 0.00 C ATOM 189 CG GLN A 44 -2.376 3.640 5.868 1.00 0.00 C ATOM 190 CD GLN A 44 -2.196 4.751 6.905 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.157 5.916 6.564 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.085 4.438 8.168 1.00 0.00 N ATOM 0 H GLN A 44 -0.904 3.118 3.846 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.672 2.341 3.829 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.200 5.017 4.212 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.852 4.721 4.717 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.081 2.895 6.236 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.429 3.127 5.701 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.118 3.460 8.456 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.966 5.172 8.867 1.00 0.00 H new ATOM 201 N HIS A 45 -2.782 4.331 1.400 1.00 0.00 N ATOM 202 CA HIS A 45 -3.291 4.905 0.122 1.00 0.00 C ATOM 203 C HIS A 45 -3.891 3.802 -0.754 1.00 0.00 C ATOM 204 O HIS A 45 -4.912 3.986 -1.386 1.00 0.00 O ATOM 205 CB HIS A 45 -2.064 5.518 -0.553 1.00 0.00 C ATOM 206 CG HIS A 45 -2.485 6.211 -1.819 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.440 5.585 -3.054 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.965 7.474 -2.055 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.880 6.466 -3.970 1.00 0.00 C ATOM 210 NE2 HIS A 45 -3.214 7.633 -3.416 1.00 0.00 N ATOM 0 H HIS A 45 -1.785 4.466 1.570 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.078 5.642 0.285 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.581 6.227 0.120 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.332 4.742 -0.776 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -3.125 8.230 -1.300 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.954 6.254 -5.026 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.574 8.463 -3.888 1.00 0.00 H new ATOM 218 N ILE A 46 -3.263 2.659 -0.800 1.00 0.00 N ATOM 219 CA ILE A 46 -3.798 1.548 -1.638 1.00 0.00 C ATOM 220 C ILE A 46 -5.222 1.192 -1.201 1.00 0.00 C ATOM 221 O ILE A 46 -6.084 0.934 -2.018 1.00 0.00 O ATOM 222 CB ILE A 46 -2.851 0.374 -1.393 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.442 0.747 -1.859 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.340 -0.847 -2.176 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.473 -0.387 -1.512 1.00 0.00 C ATOM 0 H ILE A 46 -2.403 2.446 -0.294 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.849 1.816 -2.693 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.831 0.140 -0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.439 0.927 -2.934 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.122 1.672 -1.380 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.665 -1.685 -2.002 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.343 -1.114 -1.844 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.360 -0.613 -3.240 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.531 -0.122 -1.844 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.469 -0.545 -0.434 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.790 -1.302 -2.012 1.00 0.00 H new ATOM 237 N TYR A 47 -5.476 1.174 0.078 1.00 0.00 N ATOM 238 CA TYR A 47 -6.844 0.833 0.562 1.00 0.00 C ATOM 239 C TYR A 47 -7.885 1.717 -0.131 1.00 0.00 C ATOM 240 O TYR A 47 -8.905 1.245 -0.595 1.00 0.00 O ATOM 241 CB TYR A 47 -6.817 1.118 2.065 1.00 0.00 C ATOM 242 CG TYR A 47 -8.123 0.679 2.684 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.315 -0.662 3.035 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.141 1.615 2.907 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.526 -1.068 3.610 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.351 1.208 3.483 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.543 -0.134 3.834 1.00 0.00 C ATOM 248 OH TYR A 47 -11.737 -0.533 4.401 1.00 0.00 O ATOM 0 H TYR A 47 -4.796 1.381 0.809 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.111 -0.202 0.348 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.985 0.590 2.531 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.658 2.182 2.242 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.530 -1.383 2.863 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.993 2.650 2.635 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.675 -2.103 3.881 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.136 1.929 3.656 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.333 0.240 4.487 1.00 0.00 H new ATOM 258 N GLU A 48 -7.636 2.995 -0.206 1.00 0.00 N ATOM 259 CA GLU A 48 -8.611 3.907 -0.870 1.00 0.00 C ATOM 260 C GLU A 48 -8.715 3.578 -2.361 1.00 0.00 C ATOM 261 O GLU A 48 -9.767 3.689 -2.960 1.00 0.00 O ATOM 262 CB GLU A 48 -8.040 5.311 -0.669 1.00 0.00 C ATOM 263 CG GLU A 48 -8.034 5.651 0.823 1.00 0.00 C ATOM 264 CD GLU A 48 -7.527 7.080 1.018 1.00 0.00 C ATOM 265 OE1 GLU A 48 -7.051 7.656 0.053 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.622 7.577 2.128 1.00 0.00 O ATOM 0 H GLU A 48 -6.800 3.448 0.163 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.614 3.811 -0.454 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.027 5.364 -1.069 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.637 6.040 -1.217 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -9.039 5.551 1.234 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.397 4.951 1.364 1.00 0.00 H new ATOM 273 N THR A 49 -7.631 3.175 -2.968 1.00 0.00 N ATOM 274 CA THR A 49 -7.672 2.839 -4.420 1.00 0.00 C ATOM 275 C THR A 49 -8.622 1.664 -4.663 1.00 0.00 C ATOM 276 O THR A 49 -9.339 1.625 -5.644 1.00 0.00 O ATOM 277 CB THR A 49 -6.237 2.452 -4.779 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.359 3.510 -4.418 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.136 2.194 -6.283 1.00 0.00 C ATOM 0 H THR A 49 -6.720 3.064 -2.522 1.00 0.00 H new ATOM 0 HA THR A 49 -8.033 3.670 -5.026 1.00 0.00 H new ATOM 0 HB THR A 49 -5.959 1.547 -4.239 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.438 3.263 -4.646 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.112 1.918 -6.537 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.809 1.383 -6.559 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.414 3.097 -6.827 1.00 0.00 H new ATOM 287 N TYR A 50 -8.633 0.705 -3.778 1.00 0.00 N ATOM 288 CA TYR A 50 -9.538 -0.465 -3.958 1.00 0.00 C ATOM 289 C TYR A 50 -10.713 -0.380 -2.978 1.00 0.00 C ATOM 290 O TYR A 50 -11.436 -1.335 -2.778 1.00 0.00 O ATOM 291 CB TYR A 50 -8.672 -1.688 -3.651 1.00 0.00 C ATOM 292 CG TYR A 50 -7.529 -1.756 -4.634 1.00 0.00 C ATOM 293 CD1 TYR A 50 -7.725 -2.329 -5.897 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.272 -1.247 -4.285 1.00 0.00 C ATOM 295 CE1 TYR A 50 -6.664 -2.393 -6.810 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.212 -1.311 -5.196 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.408 -1.884 -6.459 1.00 0.00 C ATOM 298 OH TYR A 50 -4.362 -1.947 -7.359 1.00 0.00 O ATOM 0 H TYR A 50 -8.054 0.681 -2.938 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.962 -0.508 -4.961 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.287 -1.628 -2.633 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.272 -2.596 -3.712 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.694 -2.722 -6.167 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.121 -0.805 -3.312 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.815 -2.835 -7.784 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.243 -0.919 -4.925 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.561 -1.549 -6.958 1.00 0.00 H new ATOM 308 N GLY A 51 -10.905 0.757 -2.367 1.00 0.00 N ATOM 309 CA GLY A 51 -12.032 0.902 -1.402 1.00 0.00 C ATOM 310 C GLY A 51 -11.982 -0.240 -0.384 1.00 0.00 C ATOM 311 O GLY A 51 -12.505 -1.310 -0.622 1.00 0.00 O ATOM 0 H GLY A 51 -10.331 1.591 -2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.966 1.862 -0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -12.984 0.889 -1.933 1.00 0.00 H new HETATM 315 N NH2 A 52 -11.369 -0.056 0.753 1.00 0.00 N TER 318 NH2 A 52