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=-0.0035) USER MOD Single : A 41 ASN : amide:sc= -1.49 X(o=-1.5,f=-1.8) USER MOD Single : A 44 GLN : amide:sc=-0.00104 K(o=-0.001,f=-1.5!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00355 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 15.159 7.507 11.584 1.00 0.00 C HETATM 2 O ACE A 33 15.545 6.459 12.063 1.00 0.00 O HETATM 3 CH3 ACE A 33 16.127 8.663 11.321 1.00 0.00 C HETATM 0 H1 ACE A 33 16.125 8.905 10.258 1.00 0.00 H new HETATM 0 H2 ACE A 33 15.814 9.537 11.892 1.00 0.00 H new HETATM 0 H3 ACE A 33 17.132 8.372 11.625 1.00 0.00 H new ATOM 7 N PHE A 34 13.905 7.688 11.274 1.00 0.00 N ATOM 8 CA PHE A 34 12.914 6.599 11.505 1.00 0.00 C ATOM 9 C PHE A 34 12.220 6.232 10.191 1.00 0.00 C ATOM 10 O PHE A 34 11.116 6.668 9.928 1.00 0.00 O ATOM 11 CB PHE A 34 11.909 7.182 12.499 1.00 0.00 C ATOM 12 CG PHE A 34 11.745 6.235 13.664 1.00 0.00 C ATOM 13 CD1 PHE A 34 12.871 5.633 14.241 1.00 0.00 C ATOM 14 CD2 PHE A 34 10.469 5.958 14.168 1.00 0.00 C ATOM 15 CE1 PHE A 34 12.720 4.756 15.321 1.00 0.00 C ATOM 16 CE2 PHE A 34 10.318 5.079 15.247 1.00 0.00 C ATOM 17 CZ PHE A 34 11.443 4.479 15.825 1.00 0.00 C ATOM 0 H PHE A 34 13.523 8.543 10.870 1.00 0.00 H new ATOM 0 HA PHE A 34 13.379 5.689 11.884 1.00 0.00 H new ATOM 0 HB2 PHE A 34 12.253 8.154 12.852 1.00 0.00 H new ATOM 0 HB3 PHE A 34 10.949 7.343 12.009 1.00 0.00 H new ATOM 0 HD1 PHE A 34 13.856 5.846 13.852 1.00 0.00 H new ATOM 0 HD2 PHE A 34 9.601 6.422 13.724 1.00 0.00 H new ATOM 0 HE1 PHE A 34 13.588 4.293 15.766 1.00 0.00 H new ATOM 0 HE2 PHE A 34 9.333 4.864 15.634 1.00 0.00 H new ATOM 0 HZ PHE A 34 11.326 3.803 16.659 1.00 0.00 H new ATOM 27 N PRO A 35 12.897 5.437 9.407 1.00 0.00 N ATOM 28 CA PRO A 35 12.302 5.026 8.107 1.00 0.00 C ATOM 29 C PRO A 35 11.032 4.204 8.339 1.00 0.00 C ATOM 30 O PRO A 35 10.229 4.017 7.446 1.00 0.00 O ATOM 31 CB PRO A 35 13.385 4.173 7.456 1.00 0.00 C ATOM 32 CG PRO A 35 14.199 3.658 8.596 1.00 0.00 C ATOM 33 CD PRO A 35 14.140 4.700 9.680 1.00 0.00 C ATOM 0 HA PRO A 35 12.012 5.875 7.488 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.952 3.357 6.878 1.00 0.00 H new ATOM 0 HB3 PRO A 35 13.993 4.762 6.769 1.00 0.00 H new ATOM 0 HG2 PRO A 35 13.805 2.706 8.953 1.00 0.00 H new ATOM 0 HG3 PRO A 35 15.229 3.481 8.286 1.00 0.00 H new ATOM 0 HD2 PRO A 35 14.123 4.244 10.670 1.00 0.00 H new ATOM 0 HD3 PRO A 35 15.008 5.358 9.647 1.00 0.00 H new ATOM 41 N ARG A 36 10.848 3.710 9.531 1.00 0.00 N ATOM 42 CA ARG A 36 9.631 2.898 9.822 1.00 0.00 C ATOM 43 C ARG A 36 8.366 3.717 9.542 1.00 0.00 C ATOM 44 O ARG A 36 7.363 3.194 9.097 1.00 0.00 O ATOM 45 CB ARG A 36 9.735 2.558 11.310 1.00 0.00 C ATOM 46 CG ARG A 36 8.585 1.632 11.704 1.00 0.00 C ATOM 47 CD ARG A 36 8.642 1.361 13.211 1.00 0.00 C ATOM 48 NE ARG A 36 7.602 0.321 13.450 1.00 0.00 N ATOM 49 CZ ARG A 36 6.751 0.460 14.431 1.00 0.00 C ATOM 50 NH1 ARG A 36 6.137 1.598 14.607 1.00 0.00 N ATOM 51 NH2 ARG A 36 6.511 -0.541 15.233 1.00 0.00 N ATOM 0 H ARG A 36 11.487 3.833 10.317 1.00 0.00 H new ATOM 0 HA ARG A 36 9.570 2.004 9.201 1.00 0.00 H new ATOM 0 HB2 ARG A 36 10.691 2.077 11.518 1.00 0.00 H new ATOM 0 HB3 ARG A 36 9.701 3.470 11.905 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.630 2.088 11.441 1.00 0.00 H new ATOM 0 HG3 ARG A 36 8.653 0.695 11.152 1.00 0.00 H new ATOM 0 HD2 ARG A 36 9.629 1.010 13.513 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.436 2.265 13.784 1.00 0.00 H new ATOM 0 HE ARG A 36 7.555 -0.500 12.847 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.322 2.380 13.978 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.473 1.706 15.373 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.988 -1.432 15.094 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.846 -0.433 15.999 1.00 0.00 H new ATOM 65 N ILE A 37 8.405 4.997 9.800 1.00 0.00 N ATOM 66 CA ILE A 37 7.205 5.849 9.551 1.00 0.00 C ATOM 67 C ILE A 37 6.983 6.031 8.049 1.00 0.00 C ATOM 68 O ILE A 37 6.026 6.648 7.623 1.00 0.00 O ATOM 69 CB ILE A 37 7.524 7.190 10.217 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.536 7.960 9.363 1.00 0.00 C ATOM 71 CG2 ILE A 37 8.115 6.942 11.605 1.00 0.00 C ATOM 72 CD1 ILE A 37 7.807 9.026 8.540 1.00 0.00 C ATOM 0 H ILE A 37 9.216 5.490 10.173 1.00 0.00 H new ATOM 0 HA ILE A 37 6.294 5.403 9.951 1.00 0.00 H new ATOM 0 HB ILE A 37 6.609 7.774 10.309 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.285 8.428 10.002 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.065 7.274 8.701 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.342 7.897 12.080 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.395 6.396 12.215 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.030 6.356 11.512 1.00 0.00 H new ATOM 0 HD11 ILE A 37 8.528 9.573 7.933 1.00 0.00 H new ATOM 0 HD12 ILE A 37 7.075 8.546 7.890 1.00 0.00 H new ATOM 0 HD13 ILE A 37 7.298 9.718 9.211 1.00 0.00 H new ATOM 84 N TRP A 38 7.859 5.500 7.242 1.00 0.00 N ATOM 85 CA TRP A 38 7.696 5.645 5.769 1.00 0.00 C ATOM 86 C TRP A 38 7.207 4.331 5.161 1.00 0.00 C ATOM 87 O TRP A 38 7.349 3.278 5.750 1.00 0.00 O ATOM 88 CB TRP A 38 9.090 5.995 5.253 1.00 0.00 C ATOM 89 CG TRP A 38 9.193 7.476 5.110 1.00 0.00 C ATOM 90 CD1 TRP A 38 10.182 8.246 5.621 1.00 0.00 C ATOM 91 CD2 TRP A 38 8.282 8.379 4.426 1.00 0.00 C ATOM 92 NE1 TRP A 38 9.933 9.566 5.292 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.773 9.699 4.555 1.00 0.00 C ATOM 94 CE3 TRP A 38 7.088 8.179 3.712 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.101 10.786 3.995 1.00 0.00 C ATOM 96 CZ3 TRP A 38 6.409 9.270 3.147 1.00 0.00 C ATOM 97 CH2 TRP A 38 6.913 10.572 3.288 1.00 0.00 C ATOM 0 H TRP A 38 8.680 4.972 7.539 1.00 0.00 H new ATOM 0 HA TRP A 38 6.962 6.406 5.504 1.00 0.00 H new ATOM 0 HB2 TRP A 38 9.850 5.629 5.943 1.00 0.00 H new ATOM 0 HB3 TRP A 38 9.270 5.510 4.294 1.00 0.00 H new ATOM 0 HD1 TRP A 38 11.026 7.888 6.192 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.533 10.346 5.561 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.691 7.181 3.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.495 11.785 4.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.492 9.106 2.600 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.385 11.407 2.852 1.00 0.00 H new ATOM 108 N LEU A 39 6.629 4.385 3.990 1.00 0.00 N ATOM 109 CA LEU A 39 6.125 3.143 3.328 1.00 0.00 C ATOM 110 C LEU A 39 4.911 2.574 4.077 1.00 0.00 C ATOM 111 O LEU A 39 3.888 2.293 3.486 1.00 0.00 O ATOM 112 CB LEU A 39 7.298 2.160 3.366 1.00 0.00 C ATOM 113 CG LEU A 39 8.579 2.880 2.933 1.00 0.00 C ATOM 114 CD1 LEU A 39 9.723 1.871 2.838 1.00 0.00 C ATOM 115 CD2 LEU A 39 8.357 3.530 1.568 1.00 0.00 C ATOM 0 H LEU A 39 6.483 5.243 3.458 1.00 0.00 H new ATOM 0 HA LEU A 39 5.791 3.337 2.309 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.417 1.757 4.372 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.101 1.316 2.705 1.00 0.00 H new ATOM 0 HG LEU A 39 8.832 3.647 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 39 10.635 2.383 2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.879 1.405 3.811 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.472 1.104 2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.267 4.043 1.257 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.105 2.762 0.836 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.540 4.249 1.636 1.00 0.00 H new ATOM 127 N HIS A 40 5.011 2.400 5.368 1.00 0.00 N ATOM 128 CA HIS A 40 3.856 1.846 6.134 1.00 0.00 C ATOM 129 C HIS A 40 2.646 2.780 6.024 1.00 0.00 C ATOM 130 O HIS A 40 1.533 2.345 5.798 1.00 0.00 O ATOM 131 CB HIS A 40 4.347 1.773 7.580 1.00 0.00 C ATOM 132 CG HIS A 40 3.282 1.157 8.446 1.00 0.00 C ATOM 133 ND1 HIS A 40 2.894 -0.167 8.311 1.00 0.00 N ATOM 134 CD2 HIS A 40 2.516 1.672 9.463 1.00 0.00 C ATOM 135 CE1 HIS A 40 1.934 -0.402 9.225 1.00 0.00 C ATOM 136 NE2 HIS A 40 1.665 0.685 9.953 1.00 0.00 N ATOM 0 H HIS A 40 5.839 2.616 5.924 1.00 0.00 H new ATOM 0 HA HIS A 40 3.538 0.874 5.758 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.261 1.182 7.635 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.591 2.772 7.942 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.566 2.688 9.827 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.441 -1.354 9.354 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.983 0.773 10.706 1.00 0.00 H new ATOM 144 N ASN A 41 2.853 4.056 6.184 1.00 0.00 N ATOM 145 CA ASN A 41 1.715 5.016 6.091 1.00 0.00 C ATOM 146 C ASN A 41 1.242 5.145 4.640 1.00 0.00 C ATOM 147 O ASN A 41 0.072 5.337 4.374 1.00 0.00 O ATOM 148 CB ASN A 41 2.278 6.341 6.597 1.00 0.00 C ATOM 149 CG ASN A 41 2.753 6.166 8.040 1.00 0.00 C ATOM 150 OD1 ASN A 41 2.308 5.273 8.733 1.00 0.00 O ATOM 151 ND2 ASN A 41 3.645 6.985 8.523 1.00 0.00 N ATOM 0 H ASN A 41 3.762 4.478 6.375 1.00 0.00 H new ATOM 0 HA ASN A 41 0.851 4.692 6.672 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.106 6.663 5.965 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.515 7.118 6.544 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.970 6.876 9.484 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.018 7.734 7.940 1.00 0.00 H new ATOM 158 N LEU A 42 2.141 5.038 3.701 1.00 0.00 N ATOM 159 CA LEU A 42 1.739 5.150 2.271 1.00 0.00 C ATOM 160 C LEU A 42 0.915 3.925 1.861 1.00 0.00 C ATOM 161 O LEU A 42 0.115 3.979 0.948 1.00 0.00 O ATOM 162 CB LEU A 42 3.056 5.204 1.495 1.00 0.00 C ATOM 163 CG LEU A 42 3.914 6.353 2.033 1.00 0.00 C ATOM 164 CD1 LEU A 42 5.185 6.479 1.190 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.122 7.661 1.958 1.00 0.00 C ATOM 0 H LEU A 42 3.135 4.878 3.862 1.00 0.00 H new ATOM 0 HA LEU A 42 1.120 6.026 2.078 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.589 4.259 1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.860 5.348 0.433 1.00 0.00 H new ATOM 0 HG LEU A 42 4.183 6.150 3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.796 7.297 1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.750 5.548 1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.916 6.682 0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.733 8.479 2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.852 7.864 0.922 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.216 7.573 2.558 1.00 0.00 H new ATOM 177 N GLY A 43 1.101 2.823 2.535 1.00 0.00 N ATOM 178 CA GLY A 43 0.327 1.597 2.189 1.00 0.00 C ATOM 179 C GLY A 43 -1.169 1.877 2.350 1.00 0.00 C ATOM 180 O GLY A 43 -1.991 1.328 1.646 1.00 0.00 O ATOM 0 H GLY A 43 1.755 2.719 3.310 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.543 1.294 1.164 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.625 0.771 2.835 1.00 0.00 H new ATOM 184 N GLN A 44 -1.528 2.730 3.271 1.00 0.00 N ATOM 185 CA GLN A 44 -2.973 3.043 3.470 1.00 0.00 C ATOM 186 C GLN A 44 -3.563 3.633 2.185 1.00 0.00 C ATOM 187 O GLN A 44 -4.706 3.394 1.851 1.00 0.00 O ATOM 188 CB GLN A 44 -3.013 4.072 4.599 1.00 0.00 C ATOM 189 CG GLN A 44 -2.495 3.436 5.891 1.00 0.00 C ATOM 190 CD GLN A 44 -2.475 4.488 7.003 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.553 5.671 6.737 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.375 4.104 8.246 1.00 0.00 N ATOM 0 H GLN A 44 -0.886 3.222 3.892 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.556 2.155 3.714 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.404 4.937 4.338 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.032 4.431 4.742 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.132 2.599 6.178 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.493 3.036 5.736 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.310 3.111 8.469 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.362 4.797 8.994 1.00 0.00 H new ATOM 201 N HIS A 45 -2.792 4.401 1.464 1.00 0.00 N ATOM 202 CA HIS A 45 -3.313 5.003 0.203 1.00 0.00 C ATOM 203 C HIS A 45 -3.897 3.909 -0.696 1.00 0.00 C ATOM 204 O HIS A 45 -4.914 4.096 -1.333 1.00 0.00 O ATOM 205 CB HIS A 45 -2.102 5.658 -0.461 1.00 0.00 C ATOM 206 CG HIS A 45 -2.553 6.422 -1.676 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.366 7.540 -1.586 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.315 6.239 -3.016 1.00 0.00 C ATOM 209 CE1 HIS A 45 -3.588 7.982 -2.838 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.970 7.225 -3.748 1.00 0.00 N ATOM 0 H HIS A 45 -1.826 4.637 1.693 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.109 5.725 0.387 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.606 6.329 0.241 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.373 4.899 -0.745 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.711 5.449 -3.438 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.193 8.844 -3.077 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.977 7.344 -4.761 1.00 0.00 H new ATOM 218 N ILE A 46 -3.264 2.769 -0.751 1.00 0.00 N ATOM 219 CA ILE A 46 -3.789 1.667 -1.608 1.00 0.00 C ATOM 220 C ILE A 46 -5.207 1.294 -1.171 1.00 0.00 C ATOM 221 O ILE A 46 -6.100 1.158 -1.985 1.00 0.00 O ATOM 222 CB ILE A 46 -2.835 0.495 -1.384 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.460 0.838 -1.963 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.388 -0.749 -2.084 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.461 -0.261 -1.595 1.00 0.00 C ATOM 0 H ILE A 46 -2.408 2.553 -0.241 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.841 1.951 -2.659 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.740 0.301 -0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.525 0.937 -3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.120 1.798 -1.575 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.709 -1.587 -1.926 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.368 -0.993 -1.673 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.481 -0.554 -3.152 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.518 -0.016 -2.008 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.388 -0.338 -0.510 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.800 -1.213 -2.005 1.00 0.00 H new ATOM 237 N TYR A 47 -5.420 1.132 0.107 1.00 0.00 N ATOM 238 CA TYR A 47 -6.782 0.773 0.595 1.00 0.00 C ATOM 239 C TYR A 47 -7.833 1.597 -0.150 1.00 0.00 C ATOM 240 O TYR A 47 -8.774 1.066 -0.707 1.00 0.00 O ATOM 241 CB TYR A 47 -6.775 1.129 2.081 1.00 0.00 C ATOM 242 CG TYR A 47 -8.084 0.714 2.708 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.275 -0.611 3.117 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.106 1.655 2.884 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.488 -0.995 3.703 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.318 1.271 3.468 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.509 -0.054 3.880 1.00 0.00 C ATOM 248 OH TYR A 47 -11.703 -0.432 4.458 1.00 0.00 O ATOM 0 H TYR A 47 -4.711 1.233 0.833 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.022 -0.278 0.431 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.946 0.628 2.581 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.623 2.201 2.208 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.487 -1.337 2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.959 2.677 2.569 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.635 -2.017 4.018 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.107 1.997 3.601 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.302 0.342 4.507 1.00 0.00 H new ATOM 258 N GLU A 48 -7.674 2.893 -0.175 1.00 0.00 N ATOM 259 CA GLU A 48 -8.659 3.747 -0.897 1.00 0.00 C ATOM 260 C GLU A 48 -8.698 3.346 -2.373 1.00 0.00 C ATOM 261 O GLU A 48 -9.752 3.219 -2.964 1.00 0.00 O ATOM 262 CB GLU A 48 -8.140 5.177 -0.741 1.00 0.00 C ATOM 263 CG GLU A 48 -8.210 5.587 0.733 1.00 0.00 C ATOM 264 CD GLU A 48 -7.838 7.064 0.871 1.00 0.00 C ATOM 265 OE1 GLU A 48 -7.403 7.640 -0.113 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.996 7.595 1.958 1.00 0.00 O ATOM 0 H GLU A 48 -6.907 3.395 0.272 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.671 3.643 -0.505 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.113 5.244 -1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.735 5.859 -1.348 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -9.214 5.416 1.121 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.531 4.973 1.325 1.00 0.00 H new ATOM 273 N THR A 49 -7.555 3.136 -2.969 1.00 0.00 N ATOM 274 CA THR A 49 -7.530 2.732 -4.404 1.00 0.00 C ATOM 275 C THR A 49 -8.257 1.396 -4.574 1.00 0.00 C ATOM 276 O THR A 49 -8.988 1.191 -5.522 1.00 0.00 O ATOM 277 CB THR A 49 -6.049 2.584 -4.753 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.366 3.791 -4.437 1.00 0.00 O ATOM 279 CG2 THR A 49 -5.903 2.288 -6.245 1.00 0.00 C ATOM 0 H THR A 49 -6.641 3.226 -2.526 1.00 0.00 H new ATOM 0 HA THR A 49 -8.025 3.457 -5.050 1.00 0.00 H new ATOM 0 HB THR A 49 -5.620 1.763 -4.179 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.416 3.697 -4.659 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.847 2.183 -6.493 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.426 1.363 -6.485 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.331 3.107 -6.822 1.00 0.00 H new ATOM 287 N TYR A 50 -8.066 0.490 -3.655 1.00 0.00 N ATOM 288 CA TYR A 50 -8.750 -0.829 -3.753 1.00 0.00 C ATOM 289 C TYR A 50 -8.467 -1.663 -2.499 1.00 0.00 C ATOM 290 O TYR A 50 -7.432 -2.284 -2.367 1.00 0.00 O ATOM 291 CB TYR A 50 -8.174 -1.493 -5.008 1.00 0.00 C ATOM 292 CG TYR A 50 -6.731 -1.879 -4.788 1.00 0.00 C ATOM 293 CD1 TYR A 50 -5.724 -0.910 -4.864 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.401 -3.213 -4.517 1.00 0.00 C ATOM 295 CE1 TYR A 50 -4.386 -1.275 -4.666 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.065 -3.578 -4.319 1.00 0.00 C ATOM 297 CZ TYR A 50 -4.057 -2.609 -4.393 1.00 0.00 C ATOM 298 OH TYR A 50 -2.739 -2.969 -4.196 1.00 0.00 O ATOM 0 H TYR A 50 -7.465 0.607 -2.839 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.833 -0.731 -3.822 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.759 -2.378 -5.259 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.249 -0.810 -5.855 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.978 0.118 -5.075 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.179 -3.960 -4.461 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.608 -0.528 -4.724 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.811 -4.607 -4.109 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.686 -3.931 -4.016 1.00 0.00 H new ATOM 308 N GLY A 51 -9.386 -1.678 -1.572 1.00 0.00 N ATOM 309 CA GLY A 51 -9.176 -2.468 -0.327 1.00 0.00 C ATOM 310 C GLY A 51 -9.495 -3.939 -0.600 1.00 0.00 C ATOM 311 O GLY A 51 -10.645 -4.321 -0.689 1.00 0.00 O ATOM 0 H GLY A 51 -10.273 -1.177 -1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.146 -2.365 0.013 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -9.814 -2.088 0.470 1.00 0.00 H new HETATM 315 N NH2 A 52 -8.515 -4.789 -0.741 1.00 0.00 N TER 318 NH2 A 52