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= 0 X(o=0,f=-0.079) USER MOD Single : A 41 ASN :FLIP amide:sc= -2.91 F(o=-5.5!,f=-2.9) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 45 HIS : no HD1:sc= -1.37! C(o=-1.4!,f=-6.5!) 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 13.261 0.005 4.973 1.00 0.00 C HETATM 2 O ACE A 33 12.588 -0.289 4.006 1.00 0.00 O HETATM 3 CH3 ACE A 33 14.456 0.952 4.850 1.00 0.00 C HETATM 0 H1 ACE A 33 14.296 1.824 5.485 1.00 0.00 H new HETATM 0 H2 ACE A 33 15.363 0.436 5.164 1.00 0.00 H new HETATM 0 H3 ACE A 33 14.561 1.272 3.813 1.00 0.00 H new ATOM 7 N PHE A 34 12.992 -0.476 6.156 1.00 0.00 N ATOM 8 CA PHE A 34 11.839 -1.404 6.339 1.00 0.00 C ATOM 9 C PHE A 34 10.530 -0.691 5.994 1.00 0.00 C ATOM 10 O PHE A 34 10.242 0.363 6.520 1.00 0.00 O ATOM 11 CB PHE A 34 11.870 -1.786 7.819 1.00 0.00 C ATOM 12 CG PHE A 34 13.272 -2.189 8.207 1.00 0.00 C ATOM 13 CD1 PHE A 34 14.079 -2.877 7.296 1.00 0.00 C ATOM 14 CD2 PHE A 34 13.763 -1.874 9.480 1.00 0.00 C ATOM 15 CE1 PHE A 34 15.380 -3.252 7.656 1.00 0.00 C ATOM 16 CE2 PHE A 34 15.062 -2.248 9.841 1.00 0.00 C ATOM 17 CZ PHE A 34 15.871 -2.937 8.929 1.00 0.00 C ATOM 0 H PHE A 34 13.520 -0.267 7.003 1.00 0.00 H new ATOM 0 HA PHE A 34 11.904 -2.279 5.692 1.00 0.00 H new ATOM 0 HB2 PHE A 34 11.540 -0.945 8.429 1.00 0.00 H new ATOM 0 HB3 PHE A 34 11.179 -2.607 8.008 1.00 0.00 H new ATOM 0 HD1 PHE A 34 13.699 -3.119 6.314 1.00 0.00 H new ATOM 0 HD2 PHE A 34 13.139 -1.342 10.183 1.00 0.00 H new ATOM 0 HE1 PHE A 34 16.004 -3.783 6.952 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.441 -2.005 10.823 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.874 -3.225 9.207 1.00 0.00 H new ATOM 27 N PRO A 35 9.777 -1.298 5.119 1.00 0.00 N ATOM 28 CA PRO A 35 8.484 -0.676 4.729 1.00 0.00 C ATOM 29 C PRO A 35 7.548 -0.583 5.940 1.00 0.00 C ATOM 30 O PRO A 35 6.503 0.032 5.881 1.00 0.00 O ATOM 31 CB PRO A 35 7.918 -1.626 3.678 1.00 0.00 C ATOM 32 CG PRO A 35 8.549 -2.943 3.979 1.00 0.00 C ATOM 33 CD PRO A 35 9.910 -2.648 4.553 1.00 0.00 C ATOM 0 HA PRO A 35 8.600 0.340 4.353 1.00 0.00 H new ATOM 0 HB2 PRO A 35 6.831 -1.684 3.741 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.162 -1.291 2.670 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.944 -3.509 4.687 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.632 -3.548 3.076 1.00 0.00 H new ATOM 0 HD2 PRO A 35 10.186 -3.375 5.317 1.00 0.00 H new ATOM 0 HD3 PRO A 35 10.683 -2.684 3.785 1.00 0.00 H new ATOM 41 N ARG A 36 7.911 -1.199 7.035 1.00 0.00 N ATOM 42 CA ARG A 36 7.039 -1.152 8.245 1.00 0.00 C ATOM 43 C ARG A 36 7.088 0.236 8.898 1.00 0.00 C ATOM 44 O ARG A 36 6.169 0.636 9.585 1.00 0.00 O ATOM 45 CB ARG A 36 7.623 -2.209 9.186 1.00 0.00 C ATOM 46 CG ARG A 36 6.809 -2.248 10.481 1.00 0.00 C ATOM 47 CD ARG A 36 7.430 -3.262 11.447 1.00 0.00 C ATOM 48 NE ARG A 36 8.707 -2.635 11.891 1.00 0.00 N ATOM 49 CZ ARG A 36 8.824 -2.179 13.109 1.00 0.00 C ATOM 50 NH1 ARG A 36 8.362 -2.874 14.114 1.00 0.00 N ATOM 51 NH2 ARG A 36 9.404 -1.031 13.324 1.00 0.00 N ATOM 0 H ARG A 36 8.774 -1.732 7.143 1.00 0.00 H new ATOM 0 HA ARG A 36 5.993 -1.343 8.005 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.608 -3.187 8.705 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.665 -1.978 9.406 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.788 -1.259 10.939 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.776 -2.521 10.265 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.771 -3.457 12.293 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.609 -4.218 10.955 1.00 0.00 H new ATOM 0 HE ARG A 36 9.491 -2.562 11.242 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.910 -3.773 13.947 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.453 -2.518 15.065 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.767 -0.488 12.540 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.495 -0.676 14.276 1.00 0.00 H new ATOM 65 N ILE A 37 8.148 0.973 8.695 1.00 0.00 N ATOM 66 CA ILE A 37 8.240 2.330 9.314 1.00 0.00 C ATOM 67 C ILE A 37 7.222 3.278 8.667 1.00 0.00 C ATOM 68 O ILE A 37 6.098 2.897 8.409 1.00 0.00 O ATOM 69 CB ILE A 37 9.674 2.793 9.052 1.00 0.00 C ATOM 70 CG1 ILE A 37 9.964 2.734 7.554 1.00 0.00 C ATOM 71 CG2 ILE A 37 10.652 1.878 9.793 1.00 0.00 C ATOM 72 CD1 ILE A 37 10.167 4.151 7.023 1.00 0.00 C ATOM 0 H ILE A 37 8.951 0.697 8.130 1.00 0.00 H new ATOM 0 HA ILE A 37 8.015 2.317 10.380 1.00 0.00 H new ATOM 0 HB ILE A 37 9.792 3.817 9.407 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.854 2.133 7.368 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.138 2.252 7.031 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.673 2.209 9.605 1.00 0.00 H new ATOM 0 HG22 ILE A 37 10.448 1.918 10.863 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.532 0.854 9.439 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.374 4.113 5.954 1.00 0.00 H new ATOM 0 HD12 ILE A 37 9.265 4.737 7.197 1.00 0.00 H new ATOM 0 HD13 ILE A 37 11.007 4.616 7.539 1.00 0.00 H new ATOM 84 N TRP A 38 7.585 4.513 8.412 1.00 0.00 N ATOM 85 CA TRP A 38 6.591 5.442 7.801 1.00 0.00 C ATOM 86 C TRP A 38 6.234 4.985 6.385 1.00 0.00 C ATOM 87 O TRP A 38 5.289 5.467 5.793 1.00 0.00 O ATOM 88 CB TRP A 38 7.223 6.843 7.810 1.00 0.00 C ATOM 89 CG TRP A 38 8.431 6.903 6.930 1.00 0.00 C ATOM 90 CD1 TRP A 38 9.709 6.855 7.368 1.00 0.00 C ATOM 91 CD2 TRP A 38 8.500 7.057 5.482 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.559 6.945 6.280 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.862 7.076 5.095 1.00 0.00 C ATOM 94 CE3 TRP A 38 7.524 7.173 4.474 1.00 0.00 C ATOM 95 CZ2 TRP A 38 10.242 7.206 3.759 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.904 7.307 3.128 1.00 0.00 C ATOM 97 CH2 TRP A 38 9.260 7.323 2.771 1.00 0.00 C ATOM 0 H TRP A 38 8.507 4.909 8.597 1.00 0.00 H new ATOM 0 HA TRP A 38 5.658 5.453 8.364 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.490 7.577 7.474 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.500 7.112 8.829 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.016 6.762 8.399 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.577 6.918 6.345 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.477 7.159 4.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.288 7.216 3.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.147 7.398 2.363 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.545 7.426 1.734 1.00 0.00 H new ATOM 108 N LEU A 39 6.948 4.032 5.847 1.00 0.00 N ATOM 109 CA LEU A 39 6.591 3.538 4.489 1.00 0.00 C ATOM 110 C LEU A 39 5.199 2.913 4.564 1.00 0.00 C ATOM 111 O LEU A 39 4.477 2.841 3.589 1.00 0.00 O ATOM 112 CB LEU A 39 7.632 2.471 4.144 1.00 0.00 C ATOM 113 CG LEU A 39 9.014 3.113 4.012 1.00 0.00 C ATOM 114 CD1 LEU A 39 10.007 2.082 3.470 1.00 0.00 C ATOM 115 CD2 LEU A 39 8.939 4.301 3.054 1.00 0.00 C ATOM 0 H LEU A 39 7.752 3.581 6.283 1.00 0.00 H new ATOM 0 HA LEU A 39 6.582 4.328 3.738 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.650 1.705 4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.362 1.975 3.212 1.00 0.00 H new ATOM 0 HG LEU A 39 9.346 3.459 4.991 1.00 0.00 H new ATOM 0 HD11 LEU A 39 10.992 2.540 3.376 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.064 1.236 4.155 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.674 1.735 2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.925 4.757 2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.604 3.958 2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.234 5.037 3.441 1.00 0.00 H new ATOM 127 N HIS A 40 4.821 2.470 5.732 1.00 0.00 N ATOM 128 CA HIS A 40 3.478 1.852 5.906 1.00 0.00 C ATOM 129 C HIS A 40 2.391 2.895 5.643 1.00 0.00 C ATOM 130 O HIS A 40 1.303 2.575 5.208 1.00 0.00 O ATOM 131 CB HIS A 40 3.449 1.389 7.365 1.00 0.00 C ATOM 132 CG HIS A 40 2.122 0.743 7.660 1.00 0.00 C ATOM 133 ND1 HIS A 40 1.077 1.434 8.256 1.00 0.00 N ATOM 134 CD2 HIS A 40 1.656 -0.531 7.448 1.00 0.00 C ATOM 135 CE1 HIS A 40 0.045 0.579 8.382 1.00 0.00 C ATOM 136 NE2 HIS A 40 0.344 -0.632 7.904 1.00 0.00 N ATOM 0 H HIS A 40 5.389 2.510 6.578 1.00 0.00 H new ATOM 0 HA HIS A 40 3.299 1.027 5.217 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.258 0.683 7.550 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.608 2.238 8.030 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.221 -1.333 6.996 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.909 0.840 8.817 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.259 -1.454 7.878 1.00 0.00 H new ATOM 144 N ASN A 41 2.681 4.143 5.894 1.00 0.00 N ATOM 145 CA ASN A 41 1.667 5.208 5.646 1.00 0.00 C ATOM 146 C ASN A 41 1.284 5.223 4.164 1.00 0.00 C ATOM 147 O ASN A 41 0.150 5.475 3.805 1.00 0.00 O ATOM 148 CB ASN A 41 2.360 6.517 6.030 1.00 0.00 C ATOM 149 CG ASN A 41 3.052 6.354 7.386 1.00 0.00 C ATOM 150 OD1 ASN A 41 4.155 7.011 7.625 1.00 0.00 O flip ATOM 151 ND2 ASN A 41 2.586 5.620 8.234 1.00 0.00 N flip ATOM 0 H ASN A 41 3.575 4.471 6.260 1.00 0.00 H new ATOM 0 HA ASN A 41 0.752 5.051 6.217 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.090 6.790 5.268 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.631 7.326 6.077 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.724 5.107 8.047 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.056 5.517 9.133 1.00 0.00 H new ATOM 158 N LEU A 42 2.226 4.949 3.301 1.00 0.00 N ATOM 159 CA LEU A 42 1.925 4.941 1.842 1.00 0.00 C ATOM 160 C LEU A 42 1.027 3.753 1.503 1.00 0.00 C ATOM 161 O LEU A 42 0.132 3.845 0.687 1.00 0.00 O ATOM 162 CB LEU A 42 3.284 4.794 1.156 1.00 0.00 C ATOM 163 CG LEU A 42 4.047 6.118 1.240 1.00 0.00 C ATOM 164 CD1 LEU A 42 4.559 6.325 2.667 1.00 0.00 C ATOM 165 CD2 LEU A 42 5.232 6.082 0.273 1.00 0.00 C ATOM 0 H LEU A 42 3.192 4.730 3.545 1.00 0.00 H new ATOM 0 HA LEU A 42 1.403 5.843 1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.859 4.000 1.632 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.147 4.507 0.113 1.00 0.00 H new ATOM 0 HG LEU A 42 3.382 6.939 0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.102 7.268 2.725 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.715 6.349 3.356 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.225 5.505 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.777 7.024 0.331 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.896 5.261 0.542 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.868 5.935 -0.744 1.00 0.00 H new ATOM 177 N GLY A 43 1.264 2.636 2.128 1.00 0.00 N ATOM 178 CA GLY A 43 0.432 1.430 1.853 1.00 0.00 C ATOM 179 C GLY A 43 -1.044 1.761 2.083 1.00 0.00 C ATOM 180 O GLY A 43 -1.915 1.257 1.402 1.00 0.00 O ATOM 0 H GLY A 43 2.001 2.504 2.821 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.585 1.097 0.826 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.737 0.610 2.503 1.00 0.00 H new ATOM 184 N GLN A 44 -1.335 2.600 3.040 1.00 0.00 N ATOM 185 CA GLN A 44 -2.758 2.958 3.316 1.00 0.00 C ATOM 186 C GLN A 44 -3.406 3.585 2.075 1.00 0.00 C ATOM 187 O GLN A 44 -4.568 3.367 1.795 1.00 0.00 O ATOM 188 CB GLN A 44 -2.697 3.969 4.462 1.00 0.00 C ATOM 189 CG GLN A 44 -4.118 4.326 4.905 1.00 0.00 C ATOM 190 CD GLN A 44 -4.059 5.378 6.015 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.992 5.736 6.475 1.00 0.00 O ATOM 192 NE2 GLN A 44 -5.170 5.892 6.467 1.00 0.00 N ATOM 0 H GLN A 44 -0.649 3.054 3.644 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.358 2.085 3.573 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.138 3.552 5.299 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.168 4.867 4.141 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.689 4.707 4.058 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.634 3.434 5.262 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.065 5.592 6.081 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.143 6.594 7.206 1.00 0.00 H new ATOM 201 N HIS A 45 -2.666 4.361 1.331 1.00 0.00 N ATOM 202 CA HIS A 45 -3.246 4.999 0.111 1.00 0.00 C ATOM 203 C HIS A 45 -3.869 3.936 -0.797 1.00 0.00 C ATOM 204 O HIS A 45 -4.922 4.135 -1.371 1.00 0.00 O ATOM 205 CB HIS A 45 -2.064 5.672 -0.589 1.00 0.00 C ATOM 206 CG HIS A 45 -1.581 6.831 0.238 1.00 0.00 C ATOM 207 ND1 HIS A 45 -0.741 6.662 1.328 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.809 8.182 0.147 1.00 0.00 C ATOM 209 CE1 HIS A 45 -0.498 7.880 1.845 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.124 8.843 1.163 1.00 0.00 N ATOM 0 H HIS A 45 -1.687 4.582 1.513 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.034 5.711 0.356 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.257 4.954 -0.733 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.363 6.018 -1.578 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.426 8.660 -0.600 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.128 8.058 2.707 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.104 9.846 1.347 1.00 0.00 H new ATOM 218 N ILE A 46 -3.226 2.810 -0.936 1.00 0.00 N ATOM 219 CA ILE A 46 -3.780 1.737 -1.811 1.00 0.00 C ATOM 220 C ILE A 46 -5.144 1.278 -1.292 1.00 0.00 C ATOM 221 O ILE A 46 -6.045 0.992 -2.055 1.00 0.00 O ATOM 222 CB ILE A 46 -2.762 0.599 -1.732 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.450 1.044 -2.382 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.308 -0.626 -2.468 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.373 -0.017 -2.145 1.00 0.00 C ATOM 0 H ILE A 46 -2.341 2.586 -0.482 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.933 2.077 -2.835 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.582 0.343 -0.688 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.596 1.196 -3.451 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.132 1.999 -1.965 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.582 -1.437 -2.412 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.243 -0.942 -2.005 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.489 -0.372 -3.513 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.560 0.302 -2.609 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.220 -0.147 -1.074 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.691 -0.963 -2.584 1.00 0.00 H new ATOM 237 N TYR A 47 -5.307 1.209 0.001 1.00 0.00 N ATOM 238 CA TYR A 47 -6.616 0.772 0.564 1.00 0.00 C ATOM 239 C TYR A 47 -7.747 1.627 -0.012 1.00 0.00 C ATOM 240 O TYR A 47 -8.767 1.121 -0.437 1.00 0.00 O ATOM 241 CB TYR A 47 -6.491 0.992 2.071 1.00 0.00 C ATOM 242 CG TYR A 47 -7.727 0.463 2.760 1.00 0.00 C ATOM 243 CD1 TYR A 47 -7.829 -0.900 3.064 1.00 0.00 C ATOM 244 CD2 TYR A 47 -8.768 1.335 3.095 1.00 0.00 C ATOM 245 CE1 TYR A 47 -8.972 -1.390 3.704 1.00 0.00 C ATOM 246 CE2 TYR A 47 -9.914 0.845 3.735 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.015 -0.518 4.040 1.00 0.00 C ATOM 248 OH TYR A 47 -11.144 -1.001 4.671 1.00 0.00 O ATOM 0 H TYR A 47 -4.591 1.436 0.691 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.846 -0.266 0.322 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.604 0.485 2.451 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.368 2.054 2.286 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.025 -1.573 2.804 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.688 2.386 2.860 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.050 -2.441 3.939 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -10.719 1.518 3.993 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.769 -0.264 4.833 1.00 0.00 H new ATOM 258 N GLU A 48 -7.573 2.921 -0.031 1.00 0.00 N ATOM 259 CA GLU A 48 -8.637 3.811 -0.580 1.00 0.00 C ATOM 260 C GLU A 48 -8.969 3.411 -2.021 1.00 0.00 C ATOM 261 O GLU A 48 -10.116 3.398 -2.423 1.00 0.00 O ATOM 262 CB GLU A 48 -8.036 5.218 -0.539 1.00 0.00 C ATOM 263 CG GLU A 48 -7.792 5.628 0.914 1.00 0.00 C ATOM 264 CD GLU A 48 -7.301 7.077 0.960 1.00 0.00 C ATOM 265 OE1 GLU A 48 -7.018 7.619 -0.096 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.216 7.619 2.049 1.00 0.00 O ATOM 0 H GLU A 48 -6.740 3.401 0.310 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.564 3.747 -0.011 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.100 5.241 -1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.710 5.927 -1.019 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.711 5.526 1.491 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.054 4.968 1.370 1.00 0.00 H new ATOM 273 N THR A 49 -7.976 3.086 -2.804 1.00 0.00 N ATOM 274 CA THR A 49 -8.239 2.691 -4.218 1.00 0.00 C ATOM 275 C THR A 49 -9.090 1.420 -4.262 1.00 0.00 C ATOM 276 O THR A 49 -9.908 1.237 -5.143 1.00 0.00 O ATOM 277 CB THR A 49 -6.858 2.432 -4.821 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.073 3.613 -4.724 1.00 0.00 O ATOM 279 CG2 THR A 49 -7.006 2.035 -6.291 1.00 0.00 C ATOM 0 H THR A 49 -6.995 3.077 -2.526 1.00 0.00 H new ATOM 0 HA THR A 49 -8.785 3.459 -4.766 1.00 0.00 H new ATOM 0 HB THR A 49 -6.369 1.624 -4.277 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.187 3.449 -5.108 1.00 0.00 H new ATOM 0 HG21 THR A 49 -6.021 1.851 -6.719 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.609 1.130 -6.364 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.494 2.841 -6.838 1.00 0.00 H new ATOM 287 N TYR A 50 -8.902 0.539 -3.318 1.00 0.00 N ATOM 288 CA TYR A 50 -9.699 -0.723 -3.305 1.00 0.00 C ATOM 289 C TYR A 50 -10.709 -0.700 -2.155 1.00 0.00 C ATOM 290 O TYR A 50 -11.330 -1.696 -1.843 1.00 0.00 O ATOM 291 CB TYR A 50 -8.671 -1.835 -3.095 1.00 0.00 C ATOM 292 CG TYR A 50 -7.741 -1.893 -4.284 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.141 -2.546 -5.455 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.478 -1.294 -4.212 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.277 -2.601 -6.557 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.614 -1.349 -5.313 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.013 -2.002 -6.485 1.00 0.00 C ATOM 298 OH TYR A 50 -5.162 -2.056 -7.569 1.00 0.00 O ATOM 0 H TYR A 50 -8.232 0.637 -2.555 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.269 -0.862 -4.223 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.102 -1.651 -2.184 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.176 -2.792 -2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.116 -3.008 -5.510 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.170 -0.790 -3.308 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.586 -3.105 -7.461 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.639 -0.887 -5.258 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.327 -1.591 -7.353 1.00 0.00 H new ATOM 308 N GLY A 51 -10.878 0.429 -1.523 1.00 0.00 N ATOM 309 CA GLY A 51 -11.846 0.514 -0.394 1.00 0.00 C ATOM 310 C GLY A 51 -12.884 1.599 -0.692 1.00 0.00 C ATOM 311 O GLY A 51 -14.011 1.305 -1.040 1.00 0.00 O ATOM 0 H GLY A 51 -10.387 1.296 -1.740 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.340 -0.447 -0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.321 0.743 0.533 1.00 0.00 H new HETATM 315 N NH2 A 52 -12.548 2.854 -0.570 1.00 0.00 N TER 318 NH2 A 52