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= -8.72! C(o=-8.7!,f=-8.4!) USER MOD Single : A 44 GLN : amide:sc= -1.49 K(o=-1.5,f=-3.8!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 82:sc= 0.671 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 14.861 1.328 5.035 1.00 0.00 C HETATM 2 O ACE A 33 14.958 0.560 5.971 1.00 0.00 O HETATM 3 CH3 ACE A 33 15.606 1.078 3.722 1.00 0.00 C HETATM 0 H1 ACE A 33 14.887 0.988 2.907 1.00 0.00 H new HETATM 0 H2 ACE A 33 16.279 1.911 3.521 1.00 0.00 H new HETATM 0 H3 ACE A 33 16.183 0.157 3.801 1.00 0.00 H new ATOM 7 N PHE A 34 14.117 2.398 5.112 1.00 0.00 N ATOM 8 CA PHE A 34 13.367 2.697 6.366 1.00 0.00 C ATOM 9 C PHE A 34 11.873 2.851 6.064 1.00 0.00 C ATOM 10 O PHE A 34 11.354 3.950 6.044 1.00 0.00 O ATOM 11 CB PHE A 34 13.951 4.018 6.871 1.00 0.00 C ATOM 12 CG PHE A 34 14.706 3.778 8.157 1.00 0.00 C ATOM 13 CD1 PHE A 34 15.791 2.893 8.178 1.00 0.00 C ATOM 14 CD2 PHE A 34 14.321 4.441 9.329 1.00 0.00 C ATOM 15 CE1 PHE A 34 16.491 2.671 9.370 1.00 0.00 C ATOM 16 CE2 PHE A 34 15.021 4.219 10.521 1.00 0.00 C ATOM 17 CZ PHE A 34 16.105 3.334 10.542 1.00 0.00 C ATOM 0 H PHE A 34 13.996 3.078 4.361 1.00 0.00 H new ATOM 0 HA PHE A 34 13.462 1.901 7.104 1.00 0.00 H new ATOM 0 HB2 PHE A 34 14.617 4.444 6.120 1.00 0.00 H new ATOM 0 HB3 PHE A 34 13.152 4.741 7.036 1.00 0.00 H new ATOM 0 HD1 PHE A 34 16.088 2.381 7.274 1.00 0.00 H new ATOM 0 HD2 PHE A 34 13.484 5.124 9.313 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.328 1.989 9.386 1.00 0.00 H new ATOM 0 HE2 PHE A 34 14.724 4.731 11.425 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.644 3.162 11.462 1.00 0.00 H new ATOM 27 N PRO A 35 11.232 1.737 5.840 1.00 0.00 N ATOM 28 CA PRO A 35 9.776 1.787 5.538 1.00 0.00 C ATOM 29 C PRO A 35 9.013 2.429 6.700 1.00 0.00 C ATOM 30 O PRO A 35 7.878 2.839 6.559 1.00 0.00 O ATOM 31 CB PRO A 35 9.381 0.323 5.377 1.00 0.00 C ATOM 32 CG PRO A 35 10.392 -0.434 6.170 1.00 0.00 C ATOM 33 CD PRO A 35 11.670 0.361 6.124 1.00 0.00 C ATOM 0 HA PRO A 35 9.547 2.381 4.653 1.00 0.00 H new ATOM 0 HB2 PRO A 35 8.372 0.143 5.747 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.394 0.023 4.329 1.00 0.00 H new ATOM 0 HG2 PRO A 35 10.056 -0.566 7.199 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.542 -1.430 5.754 1.00 0.00 H new ATOM 0 HD2 PRO A 35 12.209 0.302 7.069 1.00 0.00 H new ATOM 0 HD3 PRO A 35 12.342 -0.010 5.350 1.00 0.00 H new ATOM 41 N ARG A 36 9.628 2.514 7.847 1.00 0.00 N ATOM 42 CA ARG A 36 8.940 3.126 9.020 1.00 0.00 C ATOM 43 C ARG A 36 8.481 4.548 8.690 1.00 0.00 C ATOM 44 O ARG A 36 7.499 5.031 9.215 1.00 0.00 O ATOM 45 CB ARG A 36 9.996 3.155 10.125 1.00 0.00 C ATOM 46 CG ARG A 36 10.376 1.726 10.511 1.00 0.00 C ATOM 47 CD ARG A 36 11.362 1.762 11.679 1.00 0.00 C ATOM 48 NE ARG A 36 11.808 0.351 11.847 1.00 0.00 N ATOM 49 CZ ARG A 36 12.093 -0.105 13.036 1.00 0.00 C ATOM 50 NH1 ARG A 36 11.133 -0.420 13.862 1.00 0.00 N ATOM 51 NH2 ARG A 36 13.339 -0.246 13.398 1.00 0.00 N ATOM 0 H ARG A 36 10.578 2.186 8.024 1.00 0.00 H new ATOM 0 HA ARG A 36 8.052 2.565 9.311 1.00 0.00 H new ATOM 0 HB2 ARG A 36 10.878 3.697 9.784 1.00 0.00 H new ATOM 0 HB3 ARG A 36 9.611 3.687 10.995 1.00 0.00 H new ATOM 0 HG2 ARG A 36 9.485 1.163 10.790 1.00 0.00 H new ATOM 0 HG3 ARG A 36 10.823 1.214 9.659 1.00 0.00 H new ATOM 0 HD2 ARG A 36 12.204 2.420 11.465 1.00 0.00 H new ATOM 0 HD3 ARG A 36 10.887 2.137 12.586 1.00 0.00 H new ATOM 0 HE ARG A 36 11.891 -0.258 11.033 1.00 0.00 H new ATOM 0 HH11 ARG A 36 10.159 -0.310 13.578 1.00 0.00 H new ATOM 0 HH12 ARG A 36 11.356 -0.776 14.791 1.00 0.00 H new ATOM 0 HH21 ARG A 36 14.089 0.000 12.752 1.00 0.00 H new ATOM 0 HH22 ARG A 36 13.563 -0.602 14.327 1.00 0.00 H new ATOM 65 N ILE A 37 9.191 5.227 7.830 1.00 0.00 N ATOM 66 CA ILE A 37 8.796 6.622 7.479 1.00 0.00 C ATOM 67 C ILE A 37 7.377 6.649 6.906 1.00 0.00 C ATOM 68 O ILE A 37 6.615 5.716 7.071 1.00 0.00 O ATOM 69 CB ILE A 37 9.816 7.070 6.429 1.00 0.00 C ATOM 70 CG1 ILE A 37 9.721 6.161 5.201 1.00 0.00 C ATOM 71 CG2 ILE A 37 11.226 6.983 7.016 1.00 0.00 C ATOM 72 CD1 ILE A 37 9.325 6.996 3.982 1.00 0.00 C ATOM 0 H ILE A 37 10.024 4.878 7.357 1.00 0.00 H new ATOM 0 HA ILE A 37 8.792 7.280 8.348 1.00 0.00 H new ATOM 0 HB ILE A 37 9.605 8.099 6.137 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.677 5.669 5.024 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.985 5.375 5.372 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.952 7.302 6.268 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.297 7.631 7.890 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.435 5.954 7.309 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.257 6.351 3.106 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.359 7.467 4.162 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.077 7.766 3.808 1.00 0.00 H new ATOM 84 N TRP A 38 7.010 7.712 6.243 1.00 0.00 N ATOM 85 CA TRP A 38 5.633 7.790 5.672 1.00 0.00 C ATOM 86 C TRP A 38 5.349 6.567 4.795 1.00 0.00 C ATOM 87 O TRP A 38 4.214 6.263 4.489 1.00 0.00 O ATOM 88 CB TRP A 38 5.605 9.078 4.843 1.00 0.00 C ATOM 89 CG TRP A 38 6.697 9.051 3.825 1.00 0.00 C ATOM 90 CD1 TRP A 38 7.824 9.799 3.874 1.00 0.00 C ATOM 91 CD2 TRP A 38 6.788 8.255 2.607 1.00 0.00 C ATOM 92 NE1 TRP A 38 8.599 9.513 2.766 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.005 8.568 1.954 1.00 0.00 C ATOM 94 CE3 TRP A 38 5.942 7.302 2.011 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.369 7.957 0.753 1.00 0.00 C ATOM 96 CZ3 TRP A 38 6.306 6.686 0.802 1.00 0.00 C ATOM 97 CH2 TRP A 38 7.517 7.013 0.175 1.00 0.00 C ATOM 0 H TRP A 38 7.600 8.526 6.072 1.00 0.00 H new ATOM 0 HA TRP A 38 4.869 7.801 6.449 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.639 9.182 4.350 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.725 9.943 5.495 1.00 0.00 H new ATOM 0 HD1 TRP A 38 8.076 10.504 4.652 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.501 9.948 2.572 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.007 7.042 2.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.303 8.212 0.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.649 5.956 0.353 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.791 6.535 -0.754 1.00 0.00 H new ATOM 108 N LEU A 39 6.367 5.852 4.398 1.00 0.00 N ATOM 109 CA LEU A 39 6.133 4.645 3.558 1.00 0.00 C ATOM 110 C LEU A 39 5.403 3.587 4.385 1.00 0.00 C ATOM 111 O LEU A 39 4.688 2.755 3.861 1.00 0.00 O ATOM 112 CB LEU A 39 7.523 4.151 3.163 1.00 0.00 C ATOM 113 CG LEU A 39 7.386 2.952 2.224 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.031 3.444 0.819 1.00 0.00 C ATOM 115 CD2 LEU A 39 8.709 2.185 2.178 1.00 0.00 C ATOM 0 H LEU A 39 7.343 6.050 4.618 1.00 0.00 H new ATOM 0 HA LEU A 39 5.522 4.858 2.681 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.079 4.950 2.673 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.087 3.869 4.052 1.00 0.00 H new ATOM 0 HG LEU A 39 6.598 2.293 2.588 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.933 2.590 0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.088 3.990 0.852 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.819 4.103 0.454 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.611 1.330 1.509 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.498 2.843 1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.962 1.835 3.179 1.00 0.00 H new ATOM 127 N HIS A 40 5.573 3.620 5.678 1.00 0.00 N ATOM 128 CA HIS A 40 4.885 2.627 6.549 1.00 0.00 C ATOM 129 C HIS A 40 3.369 2.768 6.394 1.00 0.00 C ATOM 130 O HIS A 40 2.631 1.808 6.497 1.00 0.00 O ATOM 131 CB HIS A 40 5.322 2.980 7.971 1.00 0.00 C ATOM 132 CG HIS A 40 4.672 2.031 8.943 1.00 0.00 C ATOM 133 ND1 HIS A 40 5.055 0.703 9.045 1.00 0.00 N ATOM 134 CD2 HIS A 40 3.663 2.202 9.858 1.00 0.00 C ATOM 135 CE1 HIS A 40 4.287 0.131 9.991 1.00 0.00 C ATOM 136 NE2 HIS A 40 3.421 1.001 10.518 1.00 0.00 N ATOM 0 H HIS A 40 6.160 4.294 6.170 1.00 0.00 H new ATOM 0 HA HIS A 40 5.138 1.597 6.295 1.00 0.00 H new ATOM 0 HB2 HIS A 40 6.407 2.919 8.056 1.00 0.00 H new ATOM 0 HB3 HIS A 40 5.042 4.007 8.205 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.137 3.128 10.038 1.00 0.00 H new ATOM 0 HE1 HIS A 40 4.362 -0.905 10.288 1.00 0.00 H new ATOM 0 HE2 HIS A 40 2.731 0.823 11.248 1.00 0.00 H new ATOM 144 N ASN A 41 2.903 3.959 6.138 1.00 0.00 N ATOM 145 CA ASN A 41 1.437 4.167 5.965 1.00 0.00 C ATOM 146 C ASN A 41 1.081 4.126 4.476 1.00 0.00 C ATOM 147 O ASN A 41 -0.071 4.041 4.104 1.00 0.00 O ATOM 148 CB ASN A 41 1.162 5.555 6.543 1.00 0.00 C ATOM 149 CG ASN A 41 1.821 6.614 5.657 1.00 0.00 C ATOM 150 OD1 ASN A 41 1.439 6.793 4.518 1.00 0.00 O ATOM 151 ND2 ASN A 41 2.804 7.327 6.135 1.00 0.00 N ATOM 0 H ASN A 41 3.474 4.798 6.041 1.00 0.00 H new ATOM 0 HA ASN A 41 0.845 3.398 6.461 1.00 0.00 H new ATOM 0 HB2 ASN A 41 0.088 5.731 6.601 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.551 5.622 7.559 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.251 8.034 5.552 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.125 7.177 7.091 1.00 0.00 H new ATOM 158 N LEU A 42 2.069 4.187 3.623 1.00 0.00 N ATOM 159 CA LEU A 42 1.794 4.151 2.158 1.00 0.00 C ATOM 160 C LEU A 42 0.778 3.055 1.840 1.00 0.00 C ATOM 161 O LEU A 42 -0.138 3.248 1.064 1.00 0.00 O ATOM 162 CB LEU A 42 3.144 3.838 1.508 1.00 0.00 C ATOM 163 CG LEU A 42 3.009 3.922 -0.014 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.846 5.384 -0.433 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.264 3.340 -0.669 1.00 0.00 C ATOM 0 H LEU A 42 3.054 4.260 3.878 1.00 0.00 H new ATOM 0 HA LEU A 42 1.375 5.088 1.793 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.899 4.542 1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.478 2.842 1.800 1.00 0.00 H new ATOM 0 HG LEU A 42 2.135 3.354 -0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.750 5.443 -1.517 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.953 5.799 0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.719 5.953 -0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.169 3.399 -1.753 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.138 3.908 -0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.380 2.298 -0.371 1.00 0.00 H new ATOM 177 N GLY A 43 0.932 1.908 2.436 1.00 0.00 N ATOM 178 CA GLY A 43 -0.025 0.797 2.174 1.00 0.00 C ATOM 179 C GLY A 43 -1.453 1.328 2.293 1.00 0.00 C ATOM 180 O GLY A 43 -2.358 0.865 1.627 1.00 0.00 O ATOM 0 H GLY A 43 1.680 1.690 3.094 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.141 0.385 1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.135 -0.013 2.885 1.00 0.00 H new ATOM 184 N GLN A 44 -1.660 2.303 3.137 1.00 0.00 N ATOM 185 CA GLN A 44 -3.028 2.870 3.299 1.00 0.00 C ATOM 186 C GLN A 44 -3.525 3.424 1.961 1.00 0.00 C ATOM 187 O GLN A 44 -4.696 3.354 1.645 1.00 0.00 O ATOM 188 CB GLN A 44 -2.869 3.995 4.322 1.00 0.00 C ATOM 189 CG GLN A 44 -2.450 3.403 5.670 1.00 0.00 C ATOM 190 CD GLN A 44 -2.225 4.535 6.674 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.088 5.681 6.295 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.179 4.260 7.950 1.00 0.00 N ATOM 0 H GLN A 44 -0.941 2.730 3.720 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.753 2.125 3.625 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.122 4.710 3.979 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.807 4.540 4.428 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.220 2.724 6.037 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.538 2.818 5.555 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.294 3.298 8.269 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.028 5.007 8.628 1.00 0.00 H new ATOM 201 N HIS A 45 -2.641 3.974 1.172 1.00 0.00 N ATOM 202 CA HIS A 45 -3.062 4.530 -0.146 1.00 0.00 C ATOM 203 C HIS A 45 -3.864 3.483 -0.921 1.00 0.00 C ATOM 204 O HIS A 45 -4.893 3.776 -1.497 1.00 0.00 O ATOM 205 CB HIS A 45 -1.757 4.854 -0.875 1.00 0.00 C ATOM 206 CG HIS A 45 -2.068 5.545 -2.173 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.634 6.808 -2.220 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.895 5.162 -3.480 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.782 7.138 -3.517 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.347 6.169 -4.327 1.00 0.00 N ATOM 0 H HIS A 45 -1.647 4.062 1.383 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.698 5.409 -0.043 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.129 5.491 -0.253 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.196 3.939 -1.063 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.472 4.222 -3.802 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.201 8.072 -3.860 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.346 6.168 -5.347 1.00 0.00 H new ATOM 218 N ILE A 46 -3.404 2.262 -0.938 1.00 0.00 N ATOM 219 CA ILE A 46 -4.142 1.198 -1.673 1.00 0.00 C ATOM 220 C ILE A 46 -5.589 1.127 -1.178 1.00 0.00 C ATOM 221 O ILE A 46 -6.519 1.059 -1.957 1.00 0.00 O ATOM 222 CB ILE A 46 -3.398 -0.099 -1.351 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.931 0.033 -1.771 1.00 0.00 C ATOM 224 CG2 ILE A 46 -4.042 -1.260 -2.110 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.851 0.631 -3.179 1.00 0.00 C ATOM 0 H ILE A 46 -2.549 1.956 -0.474 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.181 1.386 -2.746 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.453 -0.290 -0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.396 0.668 -1.065 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.448 -0.944 -1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.511 -2.184 -1.880 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -5.085 -1.357 -1.810 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.989 -1.068 -3.182 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.806 0.724 -3.476 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.371 -0.021 -3.881 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.319 1.616 -3.183 1.00 0.00 H new ATOM 237 N TYR A 47 -5.786 1.147 0.112 1.00 0.00 N ATOM 238 CA TYR A 47 -7.175 1.087 0.652 1.00 0.00 C ATOM 239 C TYR A 47 -8.048 2.134 -0.043 1.00 0.00 C ATOM 240 O TYR A 47 -9.152 1.854 -0.467 1.00 0.00 O ATOM 241 CB TYR A 47 -7.037 1.407 2.141 1.00 0.00 C ATOM 242 CG TYR A 47 -8.368 1.208 2.825 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.762 -0.072 3.233 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.208 2.304 3.052 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.996 -0.256 3.868 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.443 2.121 3.686 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.837 0.841 4.094 1.00 0.00 C ATOM 248 OH TYR A 47 -12.053 0.661 4.720 1.00 0.00 O ATOM 0 H TYR A 47 -5.048 1.202 0.814 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.644 0.117 0.488 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.284 0.763 2.594 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.698 2.435 2.273 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.114 -0.918 3.058 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.904 3.291 2.738 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.299 -1.243 4.183 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.091 2.967 3.860 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.511 1.524 4.799 1.00 0.00 H new ATOM 258 N GLU A 48 -7.558 3.337 -0.166 1.00 0.00 N ATOM 259 CA GLU A 48 -8.354 4.403 -0.838 1.00 0.00 C ATOM 260 C GLU A 48 -8.491 4.089 -2.329 1.00 0.00 C ATOM 261 O GLU A 48 -9.509 4.352 -2.939 1.00 0.00 O ATOM 262 CB GLU A 48 -7.552 5.688 -0.630 1.00 0.00 C ATOM 263 CG GLU A 48 -7.479 6.007 0.865 1.00 0.00 C ATOM 264 CD GLU A 48 -6.713 7.316 1.071 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.160 7.814 0.104 1.00 0.00 O ATOM 266 OE2 GLU A 48 -6.693 7.797 2.192 1.00 0.00 O ATOM 0 H GLU A 48 -6.640 3.628 0.170 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.363 4.486 -0.434 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.548 5.573 -1.038 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.021 6.513 -1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.484 6.092 1.279 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.983 5.195 1.397 1.00 0.00 H new ATOM 273 N THR A 49 -7.473 3.525 -2.921 1.00 0.00 N ATOM 274 CA THR A 49 -7.545 3.189 -4.372 1.00 0.00 C ATOM 275 C THR A 49 -8.591 2.097 -4.604 1.00 0.00 C ATOM 276 O THR A 49 -9.289 2.093 -5.598 1.00 0.00 O ATOM 277 CB THR A 49 -6.148 2.680 -4.729 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.181 3.657 -4.370 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.069 2.412 -6.233 1.00 0.00 C ATOM 0 H THR A 49 -6.595 3.282 -2.463 1.00 0.00 H new ATOM 0 HA THR A 49 -7.834 4.044 -4.984 1.00 0.00 H new ATOM 0 HB THR A 49 -5.950 1.756 -4.186 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.977 3.580 -3.415 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.073 2.049 -6.486 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.809 1.661 -6.508 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.268 3.335 -6.778 1.00 0.00 H new ATOM 287 N TYR A 50 -8.705 1.172 -3.692 1.00 0.00 N ATOM 288 CA TYR A 50 -9.706 0.079 -3.856 1.00 0.00 C ATOM 289 C TYR A 50 -10.817 0.222 -2.812 1.00 0.00 C ATOM 290 O TYR A 50 -11.591 -0.687 -2.587 1.00 0.00 O ATOM 291 CB TYR A 50 -8.920 -1.213 -3.634 1.00 0.00 C ATOM 292 CG TYR A 50 -7.805 -1.307 -4.648 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.083 -1.709 -5.959 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.491 -0.992 -4.276 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.049 -1.797 -6.899 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.458 -1.080 -5.217 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.738 -1.482 -6.529 1.00 0.00 C ATOM 298 OH TYR A 50 -4.719 -1.568 -7.456 1.00 0.00 O ATOM 0 H TYR A 50 -8.148 1.125 -2.839 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.186 0.099 -4.834 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.510 -1.232 -2.624 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.582 -2.074 -3.726 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.096 -1.952 -6.246 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.275 -0.682 -3.264 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.264 -2.108 -7.910 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.445 -0.838 -4.931 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.871 -1.314 -7.035 1.00 0.00 H new ATOM 308 N GLY A 51 -10.899 1.356 -2.169 1.00 0.00 N ATOM 309 CA GLY A 51 -11.958 1.554 -1.140 1.00 0.00 C ATOM 310 C GLY A 51 -13.320 1.679 -1.825 1.00 0.00 C ATOM 311 O GLY A 51 -13.474 2.415 -2.778 1.00 0.00 O ATOM 0 H GLY A 51 -10.278 2.153 -2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.965 0.715 -0.444 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.749 2.451 -0.556 1.00 0.00 H new HETATM 315 N NH2 A 52 -14.327 0.981 -1.372 1.00 0.00 N TER 318 NH2 A 52