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 :FLIP no HD1:sc= -0.379 F(o=-1.5!,f=-0.38) USER MOD Single : A 41 ASN : amide:sc= -1.43 K(o=-1.4,f=-4.2!) USER MOD Single : A 44 GLN : amide:sc=-0.00367 K(o=-0.0037,f=-1.6!) USER MOD Single : A 45 HIS : no HD1:sc= -0.92 K(o=-0.92,f=-2.8!) 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 3.216 5.305 13.803 1.00 0.00 C HETATM 2 O ACE A 33 3.729 5.931 14.709 1.00 0.00 O HETATM 3 CH3 ACE A 33 1.957 4.465 14.029 1.00 0.00 C HETATM 0 H1 ACE A 33 1.155 4.831 13.388 1.00 0.00 H new HETATM 0 H2 ACE A 33 2.167 3.423 13.788 1.00 0.00 H new HETATM 0 H3 ACE A 33 1.651 4.542 15.072 1.00 0.00 H new ATOM 7 N PHE A 34 3.719 5.322 12.598 1.00 0.00 N ATOM 8 CA PHE A 34 4.943 6.123 12.310 1.00 0.00 C ATOM 9 C PHE A 34 4.726 6.983 11.063 1.00 0.00 C ATOM 10 O PHE A 34 5.166 6.639 9.985 1.00 0.00 O ATOM 11 CB PHE A 34 6.045 5.090 12.067 1.00 0.00 C ATOM 12 CG PHE A 34 7.248 5.426 12.916 1.00 0.00 C ATOM 13 CD1 PHE A 34 7.161 5.359 14.312 1.00 0.00 C ATOM 14 CD2 PHE A 34 8.451 5.805 12.308 1.00 0.00 C ATOM 15 CE1 PHE A 34 8.275 5.670 15.099 1.00 0.00 C ATOM 16 CE2 PHE A 34 9.565 6.116 13.094 1.00 0.00 C ATOM 17 CZ PHE A 34 9.478 6.050 14.490 1.00 0.00 C ATOM 0 H PHE A 34 3.335 4.815 11.800 1.00 0.00 H new ATOM 0 HA PHE A 34 5.196 6.802 13.124 1.00 0.00 H new ATOM 0 HB2 PHE A 34 5.682 4.092 12.311 1.00 0.00 H new ATOM 0 HB3 PHE A 34 6.322 5.080 11.013 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.233 5.067 14.781 1.00 0.00 H new ATOM 0 HD2 PHE A 34 8.519 5.857 11.231 1.00 0.00 H new ATOM 0 HE1 PHE A 34 8.208 5.617 16.176 1.00 0.00 H new ATOM 0 HE2 PHE A 34 10.493 6.407 12.624 1.00 0.00 H new ATOM 0 HZ PHE A 34 10.338 6.292 15.097 1.00 0.00 H new ATOM 27 N PRO A 35 4.045 8.080 11.257 1.00 0.00 N ATOM 28 CA PRO A 35 3.777 8.984 10.107 1.00 0.00 C ATOM 29 C PRO A 35 5.082 9.596 9.591 1.00 0.00 C ATOM 30 O PRO A 35 5.110 10.250 8.567 1.00 0.00 O ATOM 31 CB PRO A 35 2.873 10.065 10.689 1.00 0.00 C ATOM 32 CG PRO A 35 3.182 10.076 12.149 1.00 0.00 C ATOM 33 CD PRO A 35 3.579 8.673 12.521 1.00 0.00 C ATOM 0 HA PRO A 35 3.323 8.467 9.262 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.074 11.035 10.235 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.822 9.841 10.509 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.988 10.777 12.368 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.314 10.398 12.725 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.365 8.669 13.276 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.737 8.118 12.934 1.00 0.00 H new ATOM 41 N ARG A 36 6.163 9.394 10.296 1.00 0.00 N ATOM 42 CA ARG A 36 7.462 9.971 9.850 1.00 0.00 C ATOM 43 C ARG A 36 7.895 9.353 8.517 1.00 0.00 C ATOM 44 O ARG A 36 8.635 9.948 7.759 1.00 0.00 O ATOM 45 CB ARG A 36 8.453 9.609 10.957 1.00 0.00 C ATOM 46 CG ARG A 36 7.996 10.243 12.273 1.00 0.00 C ATOM 47 CD ARG A 36 8.284 11.745 12.241 1.00 0.00 C ATOM 48 NE ARG A 36 9.768 11.846 12.171 1.00 0.00 N ATOM 49 CZ ARG A 36 10.352 12.997 12.355 1.00 0.00 C ATOM 50 NH1 ARG A 36 9.703 14.104 12.121 1.00 0.00 N ATOM 51 NH2 ARG A 36 11.588 13.041 12.775 1.00 0.00 N ATOM 0 H ARG A 36 6.202 8.855 11.161 1.00 0.00 H new ATOM 0 HA ARG A 36 7.400 11.047 9.690 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.516 8.526 11.064 1.00 0.00 H new ATOM 0 HB3 ARG A 36 9.451 9.962 10.697 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.930 10.069 12.422 1.00 0.00 H new ATOM 0 HG3 ARG A 36 8.515 9.780 13.112 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.814 12.220 11.380 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.895 12.241 13.130 1.00 0.00 H new ATOM 0 HE ARG A 36 10.327 11.015 11.979 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.738 14.070 11.794 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.161 15.004 12.265 1.00 0.00 H new ATOM 0 HH21 ARG A 36 12.095 12.175 12.959 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.046 13.941 12.919 1.00 0.00 H new ATOM 65 N ILE A 37 7.442 8.166 8.225 1.00 0.00 N ATOM 66 CA ILE A 37 7.831 7.518 6.939 1.00 0.00 C ATOM 67 C ILE A 37 6.586 7.185 6.114 1.00 0.00 C ATOM 68 O ILE A 37 5.713 6.463 6.551 1.00 0.00 O ATOM 69 CB ILE A 37 8.574 6.246 7.345 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.690 5.315 6.136 1.00 0.00 C ATOM 71 CG2 ILE A 37 7.808 5.542 8.464 1.00 0.00 C ATOM 72 CD1 ILE A 37 9.208 6.107 4.933 1.00 0.00 C ATOM 0 H ILE A 37 6.821 7.617 8.819 1.00 0.00 H new ATOM 0 HA ILE A 37 8.450 8.166 6.319 1.00 0.00 H new ATOM 0 HB ILE A 37 9.572 6.505 7.699 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.367 4.491 6.361 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.719 4.877 5.906 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.338 4.635 8.753 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.729 6.206 9.325 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.809 5.282 8.114 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.291 5.446 4.071 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.514 6.916 4.704 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.188 6.524 5.166 1.00 0.00 H new ATOM 84 N TRP A 38 6.498 7.716 4.923 1.00 0.00 N ATOM 85 CA TRP A 38 5.309 7.444 4.064 1.00 0.00 C ATOM 86 C TRP A 38 5.183 5.948 3.765 1.00 0.00 C ATOM 87 O TRP A 38 4.104 5.391 3.798 1.00 0.00 O ATOM 88 CB TRP A 38 5.563 8.228 2.776 1.00 0.00 C ATOM 89 CG TRP A 38 6.860 7.797 2.169 1.00 0.00 C ATOM 90 CD1 TRP A 38 8.043 8.436 2.328 1.00 0.00 C ATOM 91 CD2 TRP A 38 7.127 6.651 1.308 1.00 0.00 C ATOM 92 NE1 TRP A 38 9.018 7.755 1.621 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.503 6.648 0.977 1.00 0.00 C ATOM 94 CE3 TRP A 38 6.318 5.623 0.790 1.00 0.00 C ATOM 95 CZ2 TRP A 38 9.056 5.661 0.159 1.00 0.00 C ATOM 96 CZ3 TRP A 38 6.871 4.629 -0.033 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.237 4.648 -0.348 1.00 0.00 C ATOM 0 H TRP A 38 7.200 8.328 4.507 1.00 0.00 H new ATOM 0 HA TRP A 38 4.380 7.742 4.551 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.748 8.062 2.071 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.588 9.297 2.989 1.00 0.00 H new ATOM 0 HD1 TRP A 38 8.200 9.331 2.911 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.998 8.037 1.581 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.265 5.598 1.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.109 5.680 -0.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.240 3.845 -0.426 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.656 3.881 -0.982 1.00 0.00 H new ATOM 108 N LEU A 39 6.270 5.288 3.471 1.00 0.00 N ATOM 109 CA LEU A 39 6.187 3.831 3.172 1.00 0.00 C ATOM 110 C LEU A 39 5.489 3.107 4.323 1.00 0.00 C ATOM 111 O LEU A 39 4.953 2.028 4.159 1.00 0.00 O ATOM 112 CB LEU A 39 7.635 3.360 3.041 1.00 0.00 C ATOM 113 CG LEU A 39 7.652 1.887 2.629 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.395 1.772 1.124 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.015 1.279 2.962 1.00 0.00 C ATOM 0 H LEU A 39 7.206 5.692 3.425 1.00 0.00 H new ATOM 0 HA LEU A 39 5.617 3.626 2.266 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.160 3.963 2.300 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.159 3.491 3.988 1.00 0.00 H new ATOM 0 HG LEU A 39 6.873 1.351 3.171 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.407 0.722 0.832 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.422 2.203 0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.172 2.309 0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.027 0.229 2.668 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.795 1.816 2.422 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.196 1.358 4.034 1.00 0.00 H new ATOM 127 N HIS A 40 5.487 3.697 5.484 1.00 0.00 N ATOM 128 CA HIS A 40 4.819 3.053 6.647 1.00 0.00 C ATOM 129 C HIS A 40 3.301 3.197 6.514 1.00 0.00 C ATOM 130 O HIS A 40 2.551 2.287 6.803 1.00 0.00 O ATOM 131 CB HIS A 40 5.337 3.813 7.865 1.00 0.00 C ATOM 132 CG HIS A 40 4.834 3.150 9.118 1.00 0.00 C ATOM 133 ND1 HIS A 40 3.870 3.514 10.025 1.00 0.00 N flip ATOM 134 CD2 HIS A 40 5.339 1.940 9.567 1.00 0.00 C flip ATOM 135 CE1 HIS A 40 3.775 2.548 11.022 1.00 0.00 C flip ATOM 136 NE2 HIS A 40 4.682 1.622 10.698 1.00 0.00 N flip ATOM 0 H HIS A 40 5.920 4.600 5.678 1.00 0.00 H new ATOM 0 HA HIS A 40 5.031 1.986 6.720 1.00 0.00 H new ATOM 0 HB2 HIS A 40 6.427 3.829 7.861 1.00 0.00 H new ATOM 0 HB3 HIS A 40 5.003 4.850 7.830 1.00 0.00 H new ATOM 0 HD2 HIS A 40 6.117 1.358 9.096 1.00 0.00 H new ATOM 0 HE1 HIS A 40 3.111 2.547 11.874 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.856 0.777 11.242 1.00 0.00 H new ATOM 144 N ASN A 41 2.845 4.332 6.060 1.00 0.00 N ATOM 145 CA ASN A 41 1.376 4.530 5.889 1.00 0.00 C ATOM 146 C ASN A 41 1.015 4.451 4.404 1.00 0.00 C ATOM 147 O ASN A 41 -0.114 4.676 4.015 1.00 0.00 O ATOM 148 CB ASN A 41 1.081 5.927 6.441 1.00 0.00 C ATOM 149 CG ASN A 41 2.110 6.926 5.905 1.00 0.00 C ATOM 150 OD1 ASN A 41 2.126 7.225 4.728 1.00 0.00 O ATOM 151 ND2 ASN A 41 2.974 7.457 6.727 1.00 0.00 N ATOM 0 H ASN A 41 3.424 5.130 5.800 1.00 0.00 H new ATOM 0 HA ASN A 41 0.794 3.768 6.407 1.00 0.00 H new ATOM 0 HB2 ASN A 41 0.076 6.237 6.153 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.110 5.911 7.530 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.664 8.124 6.381 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.959 7.205 7.715 1.00 0.00 H new ATOM 158 N LEU A 42 1.968 4.126 3.571 1.00 0.00 N ATOM 159 CA LEU A 42 1.687 4.026 2.112 1.00 0.00 C ATOM 160 C LEU A 42 0.670 2.914 1.849 1.00 0.00 C ATOM 161 O LEU A 42 -0.194 3.035 1.003 1.00 0.00 O ATOM 162 CB LEU A 42 3.032 3.683 1.471 1.00 0.00 C ATOM 163 CG LEU A 42 2.886 3.683 -0.051 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.828 5.125 -0.558 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.084 2.969 -0.679 1.00 0.00 C ATOM 0 H LEU A 42 2.931 3.925 3.841 1.00 0.00 H new ATOM 0 HA LEU A 42 1.267 4.947 1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.787 4.408 1.775 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.372 2.706 1.814 1.00 0.00 H new ATOM 0 HG LEU A 42 1.968 3.164 -0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.724 5.125 -1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.974 5.634 -0.111 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.745 5.645 -0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.980 2.969 -1.764 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.002 3.487 -0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.125 1.941 -0.319 1.00 0.00 H new ATOM 177 N GLY A 43 0.767 1.832 2.570 1.00 0.00 N ATOM 178 CA GLY A 43 -0.193 0.712 2.365 1.00 0.00 C ATOM 179 C GLY A 43 -1.622 1.236 2.528 1.00 0.00 C ATOM 180 O GLY A 43 -2.528 0.820 1.834 1.00 0.00 O ATOM 0 H GLY A 43 1.470 1.675 3.292 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.062 0.282 1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.001 -0.084 3.085 1.00 0.00 H new ATOM 184 N GLN A 44 -1.827 2.147 3.438 1.00 0.00 N ATOM 185 CA GLN A 44 -3.196 2.701 3.644 1.00 0.00 C ATOM 186 C GLN A 44 -3.654 3.445 2.386 1.00 0.00 C ATOM 187 O GLN A 44 -4.819 3.444 2.040 1.00 0.00 O ATOM 188 CB GLN A 44 -3.059 3.667 4.822 1.00 0.00 C ATOM 189 CG GLN A 44 -2.646 2.889 6.073 1.00 0.00 C ATOM 190 CD GLN A 44 -2.431 3.861 7.235 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.299 5.052 7.030 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.387 3.401 8.455 1.00 0.00 N ATOM 0 H GLN A 44 -1.106 2.532 4.048 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.934 1.924 3.841 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.317 4.432 4.595 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.004 4.182 4.996 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.416 2.162 6.332 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.731 2.329 5.880 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.498 2.402 8.628 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.242 4.041 9.236 1.00 0.00 H new ATOM 201 N HIS A 45 -2.744 4.080 1.700 1.00 0.00 N ATOM 202 CA HIS A 45 -3.122 4.822 0.464 1.00 0.00 C ATOM 203 C HIS A 45 -3.775 3.872 -0.545 1.00 0.00 C ATOM 204 O HIS A 45 -4.796 4.177 -1.127 1.00 0.00 O ATOM 205 CB HIS A 45 -1.805 5.368 -0.090 1.00 0.00 C ATOM 206 CG HIS A 45 -2.074 6.123 -1.361 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.389 5.482 -2.548 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.082 7.467 -1.647 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.574 6.430 -3.485 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.397 7.657 -2.989 1.00 0.00 N ATOM 0 H HIS A 45 -1.754 4.117 1.942 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.841 5.617 0.664 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.333 6.023 0.642 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.110 4.550 -0.280 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.875 8.255 -0.938 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.834 6.224 -4.513 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.476 8.544 -3.487 1.00 0.00 H new ATOM 218 N ILE A 46 -3.192 2.724 -0.756 1.00 0.00 N ATOM 219 CA ILE A 46 -3.781 1.759 -1.728 1.00 0.00 C ATOM 220 C ILE A 46 -5.226 1.437 -1.341 1.00 0.00 C ATOM 221 O ILE A 46 -6.109 1.398 -2.176 1.00 0.00 O ATOM 222 CB ILE A 46 -2.908 0.507 -1.631 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.457 0.861 -1.970 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.419 -0.546 -2.616 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.416 1.750 -3.216 1.00 0.00 C ATOM 0 H ILE A 46 -2.335 2.413 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.804 2.159 -2.742 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.955 0.112 -0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.993 1.377 -1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.882 -0.049 -2.142 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.798 -1.439 -2.548 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.450 -0.802 -2.373 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.373 -0.148 -3.630 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.381 1.998 -3.452 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.862 1.219 -4.057 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.975 2.667 -3.028 1.00 0.00 H new ATOM 237 N TYR A 47 -5.478 1.208 -0.080 1.00 0.00 N ATOM 238 CA TYR A 47 -6.868 0.894 0.351 1.00 0.00 C ATOM 239 C TYR A 47 -7.846 1.869 -0.308 1.00 0.00 C ATOM 240 O TYR A 47 -8.866 1.478 -0.840 1.00 0.00 O ATOM 241 CB TYR A 47 -6.866 1.078 1.869 1.00 0.00 C ATOM 242 CG TYR A 47 -8.187 0.616 2.435 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.411 -0.746 2.670 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.188 1.551 2.723 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.636 -1.172 3.196 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.414 1.124 3.249 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.638 -0.238 3.485 1.00 0.00 C ATOM 248 OH TYR A 47 -11.846 -0.659 4.003 1.00 0.00 O ATOM 0 H TYR A 47 -4.783 1.225 0.667 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.175 -0.113 0.068 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.049 0.509 2.314 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.698 2.126 2.119 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.639 -1.467 2.446 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.015 2.601 2.540 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.808 -2.222 3.379 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.186 1.845 3.472 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.428 0.116 4.147 1.00 0.00 H new ATOM 258 N GLU A 48 -7.535 3.136 -0.282 1.00 0.00 N ATOM 259 CA GLU A 48 -8.439 4.140 -0.911 1.00 0.00 C ATOM 260 C GLU A 48 -8.570 3.861 -2.412 1.00 0.00 C ATOM 261 O GLU A 48 -9.627 4.015 -2.992 1.00 0.00 O ATOM 262 CB GLU A 48 -7.758 5.490 -0.673 1.00 0.00 C ATOM 263 CG GLU A 48 -7.692 5.772 0.829 1.00 0.00 C ATOM 264 CD GLU A 48 -7.094 7.161 1.062 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.620 7.749 0.103 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.119 7.614 2.195 1.00 0.00 O ATOM 0 H GLU A 48 -6.693 3.520 0.148 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.445 4.113 -0.492 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.754 5.482 -1.097 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.311 6.282 -1.178 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.690 5.716 1.264 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.085 5.015 1.326 1.00 0.00 H new ATOM 273 N THR A 49 -7.504 3.450 -3.046 1.00 0.00 N ATOM 274 CA THR A 49 -7.571 3.158 -4.507 1.00 0.00 C ATOM 275 C THR A 49 -8.432 1.918 -4.754 1.00 0.00 C ATOM 276 O THR A 49 -9.100 1.802 -5.763 1.00 0.00 O ATOM 277 CB THR A 49 -6.123 2.901 -4.929 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.324 4.025 -4.588 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.063 2.667 -6.440 1.00 0.00 C ATOM 0 H THR A 49 -6.591 3.304 -2.616 1.00 0.00 H new ATOM 0 HA THR A 49 -8.018 3.975 -5.073 1.00 0.00 H new ATOM 0 HB THR A 49 -5.746 2.018 -4.413 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.396 3.860 -4.857 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.031 2.484 -6.739 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.674 1.803 -6.699 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.441 3.547 -6.960 1.00 0.00 H new ATOM 287 N TYR A 50 -8.423 0.992 -3.836 1.00 0.00 N ATOM 288 CA TYR A 50 -9.243 -0.241 -4.012 1.00 0.00 C ATOM 289 C TYR A 50 -10.386 -0.263 -2.992 1.00 0.00 C ATOM 290 O TYR A 50 -11.004 -1.283 -2.760 1.00 0.00 O ATOM 291 CB TYR A 50 -8.276 -1.399 -3.759 1.00 0.00 C ATOM 292 CG TYR A 50 -7.193 -1.399 -4.813 1.00 0.00 C ATOM 293 CD1 TYR A 50 -7.447 -1.940 -6.079 1.00 0.00 C ATOM 294 CD2 TYR A 50 -5.933 -0.858 -4.524 1.00 0.00 C ATOM 295 CE1 TYR A 50 -6.444 -1.943 -7.054 1.00 0.00 C ATOM 296 CE2 TYR A 50 -4.930 -0.860 -5.501 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.185 -1.402 -6.766 1.00 0.00 C ATOM 298 OH TYR A 50 -4.197 -1.403 -7.728 1.00 0.00 O ATOM 0 H TYR A 50 -7.884 1.035 -2.971 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.697 -0.299 -5.001 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.832 -1.305 -2.768 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.815 -2.346 -3.778 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.418 -2.355 -6.303 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.736 -0.440 -3.548 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.641 -2.363 -8.029 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.959 -0.443 -5.278 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.386 -0.990 -7.365 1.00 0.00 H new ATOM 308 N GLY A 51 -10.671 0.856 -2.383 1.00 0.00 N ATOM 309 CA GLY A 51 -11.773 0.900 -1.380 1.00 0.00 C ATOM 310 C GLY A 51 -11.604 -0.252 -0.387 1.00 0.00 C ATOM 311 O GLY A 51 -12.542 -0.965 -0.093 1.00 0.00 O ATOM 0 H GLY A 51 -10.188 1.741 -2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.761 1.854 -0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -12.738 0.824 -1.881 1.00 0.00 H new HETATM 315 N NH2 A 52 -10.432 -0.466 0.147 1.00 0.00 N TER 318 NH2 A 52