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=-0.048) USER MOD Single : A 41 ASN : amide:sc= -10.8! C(o=-11!,f=-16!) USER MOD Single : A 44 GLN : amide:sc= -0.355 K(o=-0.35,f=-2.7!) 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 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= -3.1! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 15.075 2.728 4.701 1.00 0.00 C HETATM 2 O ACE A 33 15.301 1.687 5.285 1.00 0.00 O HETATM 3 CH3 ACE A 33 15.811 3.090 3.410 1.00 0.00 C HETATM 0 H1 ACE A 33 15.090 3.213 2.602 1.00 0.00 H new HETATM 0 H2 ACE A 33 16.359 4.022 3.552 1.00 0.00 H new HETATM 0 H3 ACE A 33 16.510 2.294 3.154 1.00 0.00 H new ATOM 7 N PHE A 34 14.194 3.579 5.152 1.00 0.00 N ATOM 8 CA PHE A 34 13.443 3.280 6.404 1.00 0.00 C ATOM 9 C PHE A 34 11.941 3.232 6.118 1.00 0.00 C ATOM 10 O PHE A 34 11.250 4.219 6.257 1.00 0.00 O ATOM 11 CB PHE A 34 13.775 4.434 7.351 1.00 0.00 C ATOM 12 CG PHE A 34 15.057 4.127 8.091 1.00 0.00 C ATOM 13 CD1 PHE A 34 16.294 4.371 7.480 1.00 0.00 C ATOM 14 CD2 PHE A 34 15.009 3.597 9.386 1.00 0.00 C ATOM 15 CE1 PHE A 34 17.481 4.087 8.166 1.00 0.00 C ATOM 16 CE2 PHE A 34 16.197 3.313 10.071 1.00 0.00 C ATOM 17 CZ PHE A 34 17.433 3.558 9.461 1.00 0.00 C ATOM 0 H PHE A 34 13.962 4.468 4.708 1.00 0.00 H new ATOM 0 HA PHE A 34 13.716 2.315 6.830 1.00 0.00 H new ATOM 0 HB2 PHE A 34 13.881 5.361 6.788 1.00 0.00 H new ATOM 0 HB3 PHE A 34 12.960 4.583 8.060 1.00 0.00 H new ATOM 0 HD1 PHE A 34 16.332 4.778 6.480 1.00 0.00 H new ATOM 0 HD2 PHE A 34 14.056 3.407 9.857 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.435 4.276 7.696 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.160 2.905 11.070 1.00 0.00 H new ATOM 0 HZ PHE A 34 18.349 3.339 9.989 1.00 0.00 H new ATOM 27 N PRO A 35 11.487 2.074 5.730 1.00 0.00 N ATOM 28 CA PRO A 35 10.036 1.926 5.430 1.00 0.00 C ATOM 29 C PRO A 35 9.197 2.204 6.682 1.00 0.00 C ATOM 30 O PRO A 35 7.990 2.315 6.619 1.00 0.00 O ATOM 31 CB PRO A 35 9.897 0.470 4.996 1.00 0.00 C ATOM 32 CG PRO A 35 11.047 -0.230 5.636 1.00 0.00 C ATOM 33 CD PRO A 35 12.168 0.771 5.724 1.00 0.00 C ATOM 0 HA PRO A 35 9.688 2.624 4.669 1.00 0.00 H new ATOM 0 HB2 PRO A 35 8.946 0.049 5.323 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.931 0.376 3.911 1.00 0.00 H new ATOM 0 HG2 PRO A 35 10.775 -0.595 6.627 1.00 0.00 H new ATOM 0 HG3 PRO A 35 11.348 -1.097 5.048 1.00 0.00 H new ATOM 0 HD2 PRO A 35 12.761 0.627 6.627 1.00 0.00 H new ATOM 0 HD3 PRO A 35 12.849 0.681 4.878 1.00 0.00 H new ATOM 41 N ARG A 36 9.829 2.308 7.820 1.00 0.00 N ATOM 42 CA ARG A 36 9.072 2.568 9.078 1.00 0.00 C ATOM 43 C ARG A 36 8.530 4.003 9.108 1.00 0.00 C ATOM 44 O ARG A 36 7.604 4.305 9.835 1.00 0.00 O ATOM 45 CB ARG A 36 10.092 2.362 10.196 1.00 0.00 C ATOM 46 CG ARG A 36 9.432 2.646 11.548 1.00 0.00 C ATOM 47 CD ARG A 36 10.507 2.730 12.632 1.00 0.00 C ATOM 48 NE ARG A 36 11.201 1.413 12.587 1.00 0.00 N ATOM 49 CZ ARG A 36 11.301 0.690 13.669 1.00 0.00 C ATOM 50 NH1 ARG A 36 10.229 0.197 14.226 1.00 0.00 N ATOM 51 NH2 ARG A 36 12.474 0.461 14.196 1.00 0.00 N ATOM 0 H ARG A 36 10.839 2.224 7.933 1.00 0.00 H new ATOM 0 HA ARG A 36 8.208 1.910 9.175 1.00 0.00 H new ATOM 0 HB2 ARG A 36 10.472 1.341 10.172 1.00 0.00 H new ATOM 0 HB3 ARG A 36 10.946 3.023 10.050 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.872 3.580 11.503 1.00 0.00 H new ATOM 0 HG3 ARG A 36 8.718 1.858 11.789 1.00 0.00 H new ATOM 0 HD2 ARG A 36 11.200 3.549 12.438 1.00 0.00 H new ATOM 0 HD3 ARG A 36 10.066 2.911 13.612 1.00 0.00 H new ATOM 0 HE ARG A 36 11.598 1.076 11.710 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.313 0.377 13.816 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.307 -0.368 15.072 1.00 0.00 H new ATOM 0 HH21 ARG A 36 13.312 0.847 13.762 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.552 -0.104 15.042 1.00 0.00 H new ATOM 65 N ILE A 37 9.093 4.894 8.335 1.00 0.00 N ATOM 66 CA ILE A 37 8.589 6.300 8.347 1.00 0.00 C ATOM 67 C ILE A 37 7.238 6.381 7.623 1.00 0.00 C ATOM 68 O ILE A 37 6.344 5.603 7.894 1.00 0.00 O ATOM 69 CB ILE A 37 9.665 7.128 7.636 1.00 0.00 C ATOM 70 CG1 ILE A 37 10.003 6.491 6.291 1.00 0.00 C ATOM 71 CG2 ILE A 37 10.924 7.175 8.503 1.00 0.00 C ATOM 72 CD1 ILE A 37 9.633 7.456 5.168 1.00 0.00 C ATOM 0 H ILE A 37 9.872 4.713 7.702 1.00 0.00 H new ATOM 0 HA ILE A 37 8.418 6.673 9.357 1.00 0.00 H new ATOM 0 HB ILE A 37 9.291 8.139 7.473 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.066 6.252 6.246 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.460 5.553 6.173 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.691 7.763 7.999 1.00 0.00 H new ATOM 0 HG22 ILE A 37 10.688 7.633 9.463 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.292 6.162 8.665 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.873 7.004 4.206 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.565 7.672 5.211 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.196 8.382 5.284 1.00 0.00 H new ATOM 84 N TRP A 38 7.061 7.309 6.718 1.00 0.00 N ATOM 85 CA TRP A 38 5.744 7.402 6.023 1.00 0.00 C ATOM 86 C TRP A 38 5.540 6.205 5.089 1.00 0.00 C ATOM 87 O TRP A 38 4.433 5.909 4.685 1.00 0.00 O ATOM 88 CB TRP A 38 5.760 8.725 5.246 1.00 0.00 C ATOM 89 CG TRP A 38 6.802 8.703 4.174 1.00 0.00 C ATOM 90 CD1 TRP A 38 7.939 9.438 4.184 1.00 0.00 C ATOM 91 CD2 TRP A 38 6.817 7.945 2.930 1.00 0.00 C ATOM 92 NE1 TRP A 38 8.656 9.169 3.033 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.005 8.256 2.226 1.00 0.00 C ATOM 94 CE3 TRP A 38 5.927 7.024 2.350 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.300 7.673 0.992 1.00 0.00 C ATOM 96 CZ3 TRP A 38 6.219 6.436 1.109 1.00 0.00 C ATOM 97 CH2 TRP A 38 7.403 6.760 0.431 1.00 0.00 C ATOM 0 H TRP A 38 7.760 7.996 6.434 1.00 0.00 H new ATOM 0 HA TRP A 38 4.916 7.382 6.732 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.780 8.902 4.802 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.954 9.551 5.930 1.00 0.00 H new ATOM 0 HD1 TRP A 38 8.237 10.123 4.964 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.556 9.593 2.807 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.012 6.767 2.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.214 7.926 0.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.527 5.730 0.674 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.621 6.304 -0.524 1.00 0.00 H new ATOM 108 N LEU A 39 6.588 5.496 4.761 1.00 0.00 N ATOM 109 CA LEU A 39 6.424 4.309 3.873 1.00 0.00 C ATOM 110 C LEU A 39 5.505 3.292 4.551 1.00 0.00 C ATOM 111 O LEU A 39 4.789 2.555 3.904 1.00 0.00 O ATOM 112 CB LEU A 39 7.829 3.731 3.709 1.00 0.00 C ATOM 113 CG LEU A 39 8.514 4.387 2.509 1.00 0.00 C ATOM 114 CD1 LEU A 39 9.417 5.519 2.997 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.355 3.344 1.772 1.00 0.00 C ATOM 0 H LEU A 39 7.542 5.686 5.067 1.00 0.00 H new ATOM 0 HA LEU A 39 5.981 4.565 2.910 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.413 3.904 4.613 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.775 2.652 3.565 1.00 0.00 H new ATOM 0 HG LEU A 39 7.760 4.790 1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.906 5.988 2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.817 6.261 3.524 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.172 5.117 3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.844 3.810 0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 39 10.110 2.942 2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.711 2.536 1.426 1.00 0.00 H new ATOM 127 N HIS A 40 5.521 3.254 5.856 1.00 0.00 N ATOM 128 CA HIS A 40 4.651 2.292 6.589 1.00 0.00 C ATOM 129 C HIS A 40 3.177 2.595 6.308 1.00 0.00 C ATOM 130 O HIS A 40 2.366 1.703 6.159 1.00 0.00 O ATOM 131 CB HIS A 40 4.976 2.521 8.067 1.00 0.00 C ATOM 132 CG HIS A 40 4.240 1.510 8.904 1.00 0.00 C ATOM 133 ND1 HIS A 40 3.028 1.796 9.513 1.00 0.00 N ATOM 134 CD2 HIS A 40 4.530 0.211 9.237 1.00 0.00 C ATOM 135 CE1 HIS A 40 2.638 0.691 10.175 1.00 0.00 C ATOM 136 NE2 HIS A 40 3.517 -0.306 10.039 1.00 0.00 N ATOM 0 H HIS A 40 6.101 3.850 6.447 1.00 0.00 H new ATOM 0 HA HIS A 40 4.824 1.259 6.287 1.00 0.00 H new ATOM 0 HB2 HIS A 40 6.050 2.433 8.232 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.690 3.531 8.361 1.00 0.00 H new ATOM 0 HD2 HIS A 40 5.411 -0.329 8.924 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.725 0.619 10.747 1.00 0.00 H new ATOM 0 HE2 HIS A 40 3.458 -1.243 10.437 1.00 0.00 H new ATOM 144 N ASN A 41 2.825 3.848 6.233 1.00 0.00 N ATOM 145 CA ASN A 41 1.404 4.208 5.962 1.00 0.00 C ATOM 146 C ASN A 41 1.139 4.215 4.454 1.00 0.00 C ATOM 147 O ASN A 41 0.007 4.161 4.014 1.00 0.00 O ATOM 148 CB ASN A 41 1.231 5.611 6.545 1.00 0.00 C ATOM 149 CG ASN A 41 2.114 6.597 5.777 1.00 0.00 C ATOM 150 OD1 ASN A 41 2.184 6.554 4.565 1.00 0.00 O ATOM 151 ND2 ASN A 41 2.793 7.494 6.436 1.00 0.00 N ATOM 0 H ASN A 41 3.459 4.639 6.347 1.00 0.00 H new ATOM 0 HA ASN A 41 0.706 3.496 6.403 1.00 0.00 H new ATOM 0 HB2 ASN A 41 0.187 5.916 6.481 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.500 5.613 7.601 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.382 8.158 5.934 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.735 7.531 7.454 1.00 0.00 H new ATOM 158 N LEU A 42 2.171 4.281 3.659 1.00 0.00 N ATOM 159 CA LEU A 42 1.971 4.291 2.181 1.00 0.00 C ATOM 160 C LEU A 42 0.931 3.243 1.788 1.00 0.00 C ATOM 161 O LEU A 42 0.034 3.501 1.010 1.00 0.00 O ATOM 162 CB LEU A 42 3.336 3.938 1.590 1.00 0.00 C ATOM 163 CG LEU A 42 3.256 3.997 0.063 1.00 0.00 C ATOM 164 CD1 LEU A 42 3.159 5.457 -0.385 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.510 3.361 -0.540 1.00 0.00 C ATOM 0 H LEU A 42 3.142 4.328 3.967 1.00 0.00 H new ATOM 0 HA LEU A 42 1.610 5.254 1.819 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.093 4.633 1.953 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.638 2.941 1.912 1.00 0.00 H new ATOM 0 HG LEU A 42 2.375 3.452 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.102 5.501 -1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.265 5.911 0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.040 6.001 -0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.452 3.403 -1.628 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.392 3.905 -0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.580 2.321 -0.221 1.00 0.00 H new ATOM 177 N GLY A 43 1.049 2.063 2.322 1.00 0.00 N ATOM 178 CA GLY A 43 0.074 0.987 1.987 1.00 0.00 C ATOM 179 C GLY A 43 -1.352 1.521 2.138 1.00 0.00 C ATOM 180 O GLY A 43 -2.246 1.144 1.407 1.00 0.00 O ATOM 0 H GLY A 43 1.781 1.794 2.979 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.237 0.640 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.223 0.130 2.643 1.00 0.00 H new ATOM 184 N GLN A 44 -1.575 2.396 3.081 1.00 0.00 N ATOM 185 CA GLN A 44 -2.947 2.951 3.274 1.00 0.00 C ATOM 186 C GLN A 44 -3.417 3.652 1.996 1.00 0.00 C ATOM 187 O GLN A 44 -4.589 3.659 1.678 1.00 0.00 O ATOM 188 CB GLN A 44 -2.814 3.955 4.419 1.00 0.00 C ATOM 189 CG GLN A 44 -2.482 3.213 5.713 1.00 0.00 C ATOM 190 CD GLN A 44 -2.286 4.224 6.844 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.126 5.403 6.600 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.291 3.809 8.082 1.00 0.00 N ATOM 0 H GLN A 44 -0.868 2.751 3.725 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.678 2.174 3.499 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.032 4.680 4.192 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.742 4.514 4.536 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.286 2.521 5.965 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.578 2.618 5.582 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.425 2.819 8.287 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.161 4.475 8.844 1.00 0.00 H new ATOM 201 N HIS A 45 -2.511 4.240 1.263 1.00 0.00 N ATOM 202 CA HIS A 45 -2.908 4.937 0.007 1.00 0.00 C ATOM 203 C HIS A 45 -3.706 3.987 -0.889 1.00 0.00 C ATOM 204 O HIS A 45 -4.720 4.352 -1.449 1.00 0.00 O ATOM 205 CB HIS A 45 -1.592 5.330 -0.664 1.00 0.00 C ATOM 206 CG HIS A 45 -1.879 6.196 -1.861 1.00 0.00 C ATOM 207 ND1 HIS A 45 -1.922 5.686 -3.149 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.139 7.539 -1.980 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.198 6.707 -3.980 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.341 7.860 -3.319 1.00 0.00 N ATOM 0 H HIS A 45 -1.515 4.268 1.479 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.540 5.804 0.197 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.957 5.865 0.042 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.046 4.437 -0.970 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.180 8.240 -1.159 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.293 6.607 -5.051 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.553 8.777 -3.711 1.00 0.00 H new ATOM 218 N ILE A 46 -3.255 2.771 -1.029 1.00 0.00 N ATOM 219 CA ILE A 46 -3.991 1.803 -1.890 1.00 0.00 C ATOM 220 C ILE A 46 -5.384 1.535 -1.307 1.00 0.00 C ATOM 221 O ILE A 46 -6.338 1.323 -2.029 1.00 0.00 O ATOM 222 CB ILE A 46 -3.127 0.535 -1.895 1.00 0.00 C ATOM 223 CG1 ILE A 46 -3.360 -0.233 -3.199 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.482 -0.363 -0.706 1.00 0.00 C ATOM 225 CD1 ILE A 46 -2.276 -1.300 -3.366 1.00 0.00 C ATOM 0 H ILE A 46 -2.412 2.407 -0.586 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.149 2.176 -2.902 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.079 0.824 -1.815 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.345 -0.699 -3.187 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.342 0.453 -4.045 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.859 -1.257 -0.727 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.309 0.179 0.224 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.532 -0.651 -0.768 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.443 -1.846 -4.294 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.297 -0.822 -3.397 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.315 -1.993 -2.526 1.00 0.00 H new ATOM 237 N TYR A 47 -5.511 1.552 -0.006 1.00 0.00 N ATOM 238 CA TYR A 47 -6.846 1.307 0.610 1.00 0.00 C ATOM 239 C TYR A 47 -7.905 2.114 -0.140 1.00 0.00 C ATOM 240 O TYR A 47 -8.914 1.589 -0.570 1.00 0.00 O ATOM 241 CB TYR A 47 -6.716 1.796 2.053 1.00 0.00 C ATOM 242 CG TYR A 47 -7.948 1.401 2.833 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.068 0.103 3.345 1.00 0.00 C ATOM 244 CD2 TYR A 47 -8.970 2.335 3.047 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.210 -0.262 4.068 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.112 1.969 3.771 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.231 0.672 4.282 1.00 0.00 C ATOM 248 OH TYR A 47 -11.356 0.313 4.997 1.00 0.00 O ATOM 0 H TYR A 47 -4.752 1.724 0.653 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.144 0.259 0.569 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.827 1.366 2.515 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.593 2.879 2.071 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.279 -0.617 3.182 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.877 3.337 2.654 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.303 -1.264 4.461 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -10.901 2.688 3.935 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.965 1.078 5.054 1.00 0.00 H new ATOM 258 N GLU A 48 -7.677 3.388 -0.307 1.00 0.00 N ATOM 259 CA GLU A 48 -8.661 4.232 -1.040 1.00 0.00 C ATOM 260 C GLU A 48 -9.021 3.569 -2.371 1.00 0.00 C ATOM 261 O GLU A 48 -10.175 3.497 -2.749 1.00 0.00 O ATOM 262 CB GLU A 48 -7.942 5.561 -1.281 1.00 0.00 C ATOM 263 CG GLU A 48 -7.660 6.242 0.059 1.00 0.00 C ATOM 264 CD GLU A 48 -7.077 7.634 -0.189 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.777 7.933 -1.334 1.00 0.00 O ATOM 266 OE2 GLU A 48 -6.940 8.378 0.768 1.00 0.00 O ATOM 0 H GLU A 48 -6.851 3.881 0.033 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.589 4.368 -0.485 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.008 5.389 -1.817 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.554 6.209 -1.908 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.579 6.319 0.640 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.962 5.643 0.644 1.00 0.00 H new ATOM 273 N THR A 49 -8.041 3.083 -3.084 1.00 0.00 N ATOM 274 CA THR A 49 -8.321 2.423 -4.391 1.00 0.00 C ATOM 275 C THR A 49 -9.091 1.118 -4.170 1.00 0.00 C ATOM 276 O THR A 49 -9.926 0.737 -4.965 1.00 0.00 O ATOM 277 CB THR A 49 -6.944 2.143 -4.993 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.227 3.363 -5.114 1.00 0.00 O ATOM 279 CG2 THR A 49 -7.106 1.507 -6.375 1.00 0.00 C ATOM 0 H THR A 49 -7.057 3.115 -2.817 1.00 0.00 H new ATOM 0 HA THR A 49 -8.933 3.042 -5.047 1.00 0.00 H new ATOM 0 HB THR A 49 -6.396 1.459 -4.344 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.343 3.186 -5.498 1.00 0.00 H new ATOM 0 HG21 THR A 49 -6.123 1.309 -6.802 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.657 0.571 -6.282 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.654 2.188 -7.027 1.00 0.00 H new ATOM 287 N TYR A 50 -8.822 0.435 -3.089 1.00 0.00 N ATOM 288 CA TYR A 50 -9.548 -0.839 -2.817 1.00 0.00 C ATOM 289 C TYR A 50 -10.997 -0.537 -2.427 1.00 0.00 C ATOM 290 O TYR A 50 -11.878 -1.358 -2.586 1.00 0.00 O ATOM 291 CB TYR A 50 -8.805 -1.482 -1.643 1.00 0.00 C ATOM 292 CG TYR A 50 -7.458 -2.011 -2.092 1.00 0.00 C ATOM 293 CD1 TYR A 50 -7.062 -1.914 -3.434 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.599 -2.599 -1.154 1.00 0.00 C ATOM 295 CE1 TYR A 50 -5.814 -2.407 -3.834 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.351 -3.090 -1.555 1.00 0.00 C ATOM 297 CZ TYR A 50 -4.958 -2.994 -2.895 1.00 0.00 C ATOM 298 OH TYR A 50 -3.726 -3.478 -3.287 1.00 0.00 O ATOM 0 H TYR A 50 -8.134 0.703 -2.385 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.574 -1.494 -3.688 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.668 -0.750 -0.847 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.402 -2.295 -1.229 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -7.720 -1.459 -4.159 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.900 -2.674 -0.120 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.512 -2.334 -4.868 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.691 -3.543 -0.830 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.259 -3.852 -2.511 1.00 0.00 H new ATOM 308 N GLY A 51 -11.248 0.637 -1.914 1.00 0.00 N ATOM 309 CA GLY A 51 -12.636 0.996 -1.510 1.00 0.00 C ATOM 310 C GLY A 51 -12.922 0.432 -0.117 1.00 0.00 C ATOM 311 O GLY A 51 -14.040 0.477 0.357 1.00 0.00 O ATOM 0 H GLY A 51 -10.550 1.364 -1.757 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.757 2.079 -1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -13.351 0.597 -2.230 1.00 0.00 H new HETATM 315 N NH2 A 52 -11.948 -0.106 0.564 1.00 0.00 N TER 318 NH2 A 52