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 HE2:sc= -0.905 X(o=-0.91,f=-1) USER MOD Single : A 41 ASN : amide:sc= -2.02! C(o=-2!,f=-5!) USER MOD Single : A 44 GLN : amide:sc= -0.954 K(o=-0.95,f=-2.5!) USER MOD Single : A 45 HIS : no HD1:sc= -1.41! C(o=-1.4!,f=-5.7!) 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 -2.817 16.622 -0.473 1.00 0.00 C HETATM 2 O ACE A 33 -2.133 16.935 -1.428 1.00 0.00 O HETATM 3 CH3 ACE A 33 -4.322 16.890 -0.451 1.00 0.00 C HETATM 0 H1 ACE A 33 -4.858 15.947 -0.345 1.00 0.00 H new HETATM 0 H2 ACE A 33 -4.563 17.541 0.389 1.00 0.00 H new HETATM 0 H3 ACE A 33 -4.619 17.373 -1.382 1.00 0.00 H new ATOM 7 N PHE A 34 -2.294 16.043 0.573 1.00 0.00 N ATOM 8 CA PHE A 34 -0.832 15.755 0.613 1.00 0.00 C ATOM 9 C PHE A 34 -0.463 14.745 -0.476 1.00 0.00 C ATOM 10 O PHE A 34 -1.196 13.809 -0.730 1.00 0.00 O ATOM 11 CB PHE A 34 -0.580 15.165 2.001 1.00 0.00 C ATOM 12 CG PHE A 34 0.460 15.993 2.717 1.00 0.00 C ATOM 13 CD1 PHE A 34 0.278 17.373 2.864 1.00 0.00 C ATOM 14 CD2 PHE A 34 1.609 15.379 3.232 1.00 0.00 C ATOM 15 CE1 PHE A 34 1.243 18.140 3.528 1.00 0.00 C ATOM 16 CE2 PHE A 34 2.574 16.146 3.894 1.00 0.00 C ATOM 17 CZ PHE A 34 2.391 17.526 4.043 1.00 0.00 C ATOM 0 H PHE A 34 -2.816 15.757 1.402 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.231 16.647 0.436 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.506 15.149 2.575 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.242 14.133 1.913 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.607 17.846 2.465 1.00 0.00 H new ATOM 0 HD2 PHE A 34 1.750 14.314 3.118 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.102 19.205 3.643 1.00 0.00 H new ATOM 0 HE2 PHE A 34 3.460 15.673 4.290 1.00 0.00 H new ATOM 0 HZ PHE A 34 3.136 18.117 4.555 1.00 0.00 H new ATOM 27 N PRO A 35 0.667 14.973 -1.086 1.00 0.00 N ATOM 28 CA PRO A 35 1.109 14.046 -2.160 1.00 0.00 C ATOM 29 C PRO A 35 1.248 12.622 -1.615 1.00 0.00 C ATOM 30 O PRO A 35 1.249 11.661 -2.357 1.00 0.00 O ATOM 31 CB PRO A 35 2.467 14.592 -2.586 1.00 0.00 C ATOM 32 CG PRO A 35 2.969 15.336 -1.394 1.00 0.00 C ATOM 33 CD PRO A 35 1.760 15.864 -0.668 1.00 0.00 C ATOM 0 HA PRO A 35 0.401 13.992 -2.987 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.147 13.787 -2.865 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.376 15.248 -3.452 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.552 14.681 -0.747 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.625 16.152 -1.696 1.00 0.00 H new ATOM 0 HD2 PRO A 35 1.902 15.839 0.412 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.554 16.900 -0.939 1.00 0.00 H new ATOM 41 N ARG A 36 1.368 12.477 -0.322 1.00 0.00 N ATOM 42 CA ARG A 36 1.510 11.111 0.260 1.00 0.00 C ATOM 43 C ARG A 36 0.247 10.289 -0.006 1.00 0.00 C ATOM 44 O ARG A 36 0.297 9.081 -0.127 1.00 0.00 O ATOM 45 CB ARG A 36 1.704 11.328 1.760 1.00 0.00 C ATOM 46 CG ARG A 36 1.755 9.970 2.471 1.00 0.00 C ATOM 47 CD ARG A 36 2.682 9.021 1.705 1.00 0.00 C ATOM 48 NE ARG A 36 4.035 9.635 1.815 1.00 0.00 N ATOM 49 CZ ARG A 36 4.770 9.791 0.747 1.00 0.00 C ATOM 50 NH1 ARG A 36 5.572 8.835 0.364 1.00 0.00 N ATOM 51 NH2 ARG A 36 4.704 10.901 0.064 1.00 0.00 N ATOM 0 H ARG A 36 1.374 13.241 0.353 1.00 0.00 H new ATOM 0 HA ARG A 36 2.344 10.564 -0.179 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.626 11.881 1.942 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.888 11.929 2.160 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.112 10.097 3.493 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.754 9.544 2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.666 8.020 2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.375 8.924 0.663 1.00 0.00 H new ATOM 0 HE ARG A 36 4.387 9.934 2.725 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.624 7.968 0.899 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.147 8.955 -0.470 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.078 11.648 0.364 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.279 11.022 -0.770 1.00 0.00 H new ATOM 65 N ILE A 37 -0.884 10.931 -0.112 1.00 0.00 N ATOM 66 CA ILE A 37 -2.139 10.175 -0.382 1.00 0.00 C ATOM 67 C ILE A 37 -1.910 9.234 -1.562 1.00 0.00 C ATOM 68 O ILE A 37 -2.581 8.233 -1.715 1.00 0.00 O ATOM 69 CB ILE A 37 -3.183 11.238 -0.728 1.00 0.00 C ATOM 70 CG1 ILE A 37 -3.414 12.143 0.484 1.00 0.00 C ATOM 71 CG2 ILE A 37 -4.497 10.557 -1.111 1.00 0.00 C ATOM 72 CD1 ILE A 37 -4.333 13.300 0.088 1.00 0.00 C ATOM 0 H ILE A 37 -0.993 11.941 -0.024 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.460 9.568 0.465 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.825 11.837 -1.566 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.861 11.572 1.298 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.463 12.529 0.850 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -5.241 11.314 -1.358 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -4.335 9.913 -1.975 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.854 9.957 -0.274 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.498 13.945 0.951 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.869 13.876 -0.712 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.288 12.904 -0.257 1.00 0.00 H new ATOM 84 N TRP A 38 -0.953 9.549 -2.390 1.00 0.00 N ATOM 85 CA TRP A 38 -0.659 8.673 -3.557 1.00 0.00 C ATOM 86 C TRP A 38 -0.017 7.372 -3.071 1.00 0.00 C ATOM 87 O TRP A 38 -0.213 6.318 -3.644 1.00 0.00 O ATOM 88 CB TRP A 38 0.320 9.473 -4.415 1.00 0.00 C ATOM 89 CG TRP A 38 0.514 8.782 -5.725 1.00 0.00 C ATOM 90 CD1 TRP A 38 -0.198 9.030 -6.848 1.00 0.00 C ATOM 91 CD2 TRP A 38 1.468 7.735 -6.068 1.00 0.00 C ATOM 92 NE1 TRP A 38 0.258 8.203 -7.859 1.00 0.00 N ATOM 93 CE2 TRP A 38 1.285 7.387 -7.427 1.00 0.00 C ATOM 94 CE3 TRP A 38 2.465 7.062 -5.339 1.00 0.00 C ATOM 95 CZ2 TRP A 38 2.062 6.405 -8.042 1.00 0.00 C ATOM 96 CZ3 TRP A 38 3.250 6.073 -5.955 1.00 0.00 C ATOM 97 CH2 TRP A 38 3.050 5.745 -7.303 1.00 0.00 C ATOM 0 H TRP A 38 -0.362 10.376 -2.308 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.554 8.402 -4.117 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -0.061 10.481 -4.577 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.275 9.572 -3.899 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -0.993 9.755 -6.940 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -0.118 8.197 -8.807 1.00 0.00 H new ATOM 0 HE3 TRP A 38 2.628 7.307 -4.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.902 6.156 -9.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.013 5.562 -5.386 1.00 0.00 H new ATOM 0 HH2 TRP A 38 3.657 4.984 -7.770 1.00 0.00 H new ATOM 108 N LEU A 39 0.741 7.437 -2.008 1.00 0.00 N ATOM 109 CA LEU A 39 1.384 6.202 -1.475 1.00 0.00 C ATOM 110 C LEU A 39 0.322 5.309 -0.835 1.00 0.00 C ATOM 111 O LEU A 39 0.443 4.099 -0.807 1.00 0.00 O ATOM 112 CB LEU A 39 2.377 6.691 -0.422 1.00 0.00 C ATOM 113 CG LEU A 39 3.130 5.495 0.164 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.273 5.103 -0.774 1.00 0.00 C ATOM 115 CD2 LEU A 39 3.697 5.869 1.536 1.00 0.00 C ATOM 0 H LEU A 39 0.942 8.291 -1.487 1.00 0.00 H new ATOM 0 HA LEU A 39 1.877 5.618 -2.252 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.080 7.394 -0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.851 7.226 0.369 1.00 0.00 H new ATOM 0 HG LEU A 39 2.446 4.653 0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.810 4.251 -0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.867 4.834 -1.749 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.957 5.944 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.233 5.016 1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.381 6.711 1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.881 6.146 2.204 1.00 0.00 H new ATOM 127 N HIS A 40 -0.723 5.900 -0.324 1.00 0.00 N ATOM 128 CA HIS A 40 -1.804 5.095 0.311 1.00 0.00 C ATOM 129 C HIS A 40 -2.577 4.330 -0.765 1.00 0.00 C ATOM 130 O HIS A 40 -3.103 3.261 -0.528 1.00 0.00 O ATOM 131 CB HIS A 40 -2.708 6.118 0.999 1.00 0.00 C ATOM 132 CG HIS A 40 -2.002 6.687 2.198 1.00 0.00 C ATOM 133 ND1 HIS A 40 -1.970 6.031 3.418 1.00 0.00 N ATOM 134 CD2 HIS A 40 -1.301 7.852 2.380 1.00 0.00 C ATOM 135 CE1 HIS A 40 -1.270 6.799 4.273 1.00 0.00 C ATOM 136 NE2 HIS A 40 -0.838 7.921 3.691 1.00 0.00 N ATOM 0 H HIS A 40 -0.875 6.909 -0.319 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.419 4.359 1.016 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.966 6.916 0.303 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.642 5.646 1.304 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.399 5.130 3.630 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.134 8.602 1.621 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.081 6.540 5.304 1.00 0.00 H new ATOM 144 N ASN A 41 -2.646 4.874 -1.950 1.00 0.00 N ATOM 145 CA ASN A 41 -3.379 4.182 -3.050 1.00 0.00 C ATOM 146 C ASN A 41 -2.723 2.833 -3.350 1.00 0.00 C ATOM 147 O ASN A 41 -3.388 1.859 -3.642 1.00 0.00 O ATOM 148 CB ASN A 41 -3.257 5.117 -4.254 1.00 0.00 C ATOM 149 CG ASN A 41 -3.997 6.423 -3.963 1.00 0.00 C ATOM 150 OD1 ASN A 41 -3.471 7.495 -4.186 1.00 0.00 O ATOM 151 ND2 ASN A 41 -5.204 6.378 -3.471 1.00 0.00 N ATOM 0 H ASN A 41 -2.226 5.768 -2.204 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.419 3.981 -2.794 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.207 5.321 -4.465 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.674 4.641 -5.141 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.707 7.243 -3.273 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.645 5.478 -3.284 1.00 0.00 H new ATOM 158 N LEU A 42 -1.421 2.768 -3.275 1.00 0.00 N ATOM 159 CA LEU A 42 -0.719 1.483 -3.554 1.00 0.00 C ATOM 160 C LEU A 42 -1.189 0.404 -2.573 1.00 0.00 C ATOM 161 O LEU A 42 -1.325 -0.750 -2.925 1.00 0.00 O ATOM 162 CB LEU A 42 0.765 1.789 -3.346 1.00 0.00 C ATOM 163 CG LEU A 42 1.598 0.558 -3.709 1.00 0.00 C ATOM 164 CD1 LEU A 42 1.634 0.397 -5.230 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.024 0.736 -3.182 1.00 0.00 C ATOM 0 H LEU A 42 -0.813 3.550 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.920 1.110 -4.558 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.062 2.637 -3.963 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.947 2.071 -2.309 1.00 0.00 H new ATOM 0 HG LEU A 42 1.151 -0.329 -3.260 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.227 -0.480 -5.489 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.619 0.272 -5.607 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.082 1.284 -5.679 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.619 -0.140 -3.440 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.470 1.623 -3.632 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.000 0.852 -2.098 1.00 0.00 H new ATOM 177 N GLY A 43 -1.438 0.774 -1.347 1.00 0.00 N ATOM 178 CA GLY A 43 -1.899 -0.229 -0.347 1.00 0.00 C ATOM 179 C GLY A 43 -3.242 -0.811 -0.794 1.00 0.00 C ATOM 180 O GLY A 43 -3.592 -1.923 -0.453 1.00 0.00 O ATOM 0 H GLY A 43 -1.342 1.727 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.161 -1.025 -0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.000 0.238 0.633 1.00 0.00 H new ATOM 184 N GLN A 44 -3.996 -0.067 -1.555 1.00 0.00 N ATOM 185 CA GLN A 44 -5.314 -0.579 -2.024 1.00 0.00 C ATOM 186 C GLN A 44 -5.112 -1.782 -2.948 1.00 0.00 C ATOM 187 O GLN A 44 -5.953 -2.655 -3.039 1.00 0.00 O ATOM 188 CB GLN A 44 -5.942 0.587 -2.788 1.00 0.00 C ATOM 189 CG GLN A 44 -6.184 1.753 -1.826 1.00 0.00 C ATOM 190 CD GLN A 44 -6.745 2.946 -2.600 1.00 0.00 C ATOM 191 OE1 GLN A 44 -6.669 2.989 -3.813 1.00 0.00 O ATOM 192 NE2 GLN A 44 -7.310 3.925 -1.948 1.00 0.00 N ATOM 0 H GLN A 44 -3.757 0.872 -1.872 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.946 -0.913 -1.201 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.285 0.901 -3.599 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.882 0.274 -3.242 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.881 1.454 -1.043 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.252 2.031 -1.334 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.374 3.890 -0.931 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.687 4.725 -2.456 1.00 0.00 H new ATOM 201 N HIS A 45 -4.001 -1.840 -3.630 1.00 0.00 N ATOM 202 CA HIS A 45 -3.749 -2.991 -4.540 1.00 0.00 C ATOM 203 C HIS A 45 -3.738 -4.295 -3.740 1.00 0.00 C ATOM 204 O HIS A 45 -4.209 -5.319 -4.196 1.00 0.00 O ATOM 205 CB HIS A 45 -2.375 -2.721 -5.153 1.00 0.00 C ATOM 206 CG HIS A 45 -2.468 -1.548 -6.089 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.462 -0.239 -5.635 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.576 -1.471 -7.455 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.564 0.564 -6.710 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.637 -0.136 -7.846 1.00 0.00 N ATOM 0 H HIS A 45 -3.259 -1.141 -3.596 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.518 -3.093 -5.305 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.648 -2.517 -4.367 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.025 -3.602 -5.690 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.609 -2.317 -8.125 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.584 1.643 -6.661 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.720 0.229 -8.795 1.00 0.00 H new ATOM 218 N ILE A 46 -3.211 -4.265 -2.546 1.00 0.00 N ATOM 219 CA ILE A 46 -3.181 -5.503 -1.716 1.00 0.00 C ATOM 220 C ILE A 46 -4.609 -5.921 -1.357 1.00 0.00 C ATOM 221 O ILE A 46 -4.874 -7.065 -1.048 1.00 0.00 O ATOM 222 CB ILE A 46 -2.390 -5.124 -0.459 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.937 -6.395 0.262 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.273 -4.296 0.477 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.866 -6.039 1.295 1.00 0.00 C ATOM 0 H ILE A 46 -2.801 -3.439 -2.110 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.724 -6.344 -2.237 1.00 0.00 H new ATOM 0 HB ILE A 46 -1.518 -4.537 -0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.787 -6.871 0.752 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.541 -7.112 -0.457 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.707 -4.029 1.369 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.594 -3.389 -0.034 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.147 -4.880 0.764 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.542 -6.944 1.810 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.013 -5.582 0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.279 -5.337 2.020 1.00 0.00 H new ATOM 237 N TYR A 47 -5.531 -4.996 -1.399 1.00 0.00 N ATOM 238 CA TYR A 47 -6.943 -5.335 -1.065 1.00 0.00 C ATOM 239 C TYR A 47 -7.485 -6.359 -2.063 1.00 0.00 C ATOM 240 O TYR A 47 -8.265 -7.224 -1.721 1.00 0.00 O ATOM 241 CB TYR A 47 -7.706 -4.014 -1.179 1.00 0.00 C ATOM 242 CG TYR A 47 -9.149 -4.231 -0.794 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.534 -4.161 0.550 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.103 -4.502 -1.782 1.00 0.00 C ATOM 245 CE1 TYR A 47 -10.873 -4.364 0.907 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.442 -4.704 -1.425 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.827 -4.635 -0.082 1.00 0.00 C ATOM 248 OH TYR A 47 -13.147 -4.834 0.269 1.00 0.00 O ATOM 0 H TYR A 47 -5.366 -4.021 -1.650 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.042 -5.775 -0.072 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.254 -3.264 -0.530 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.644 -3.633 -2.198 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.798 -3.950 1.312 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.806 -4.555 -2.819 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.170 -4.312 1.944 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.178 -4.913 -2.187 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.677 -5.010 -0.537 1.00 0.00 H new ATOM 258 N GLU A 48 -7.070 -6.268 -3.297 1.00 0.00 N ATOM 259 CA GLU A 48 -7.554 -7.238 -4.320 1.00 0.00 C ATOM 260 C GLU A 48 -7.039 -8.641 -3.994 1.00 0.00 C ATOM 261 O GLU A 48 -7.638 -9.634 -4.357 1.00 0.00 O ATOM 262 CB GLU A 48 -6.968 -6.744 -5.643 1.00 0.00 C ATOM 263 CG GLU A 48 -7.486 -7.618 -6.788 1.00 0.00 C ATOM 264 CD GLU A 48 -6.785 -7.223 -8.089 1.00 0.00 C ATOM 265 OE1 GLU A 48 -5.938 -6.347 -8.041 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.108 -7.804 -9.113 1.00 0.00 O ATOM 0 H GLU A 48 -6.417 -5.564 -3.641 1.00 0.00 H new ATOM 0 HA GLU A 48 -8.642 -7.297 -4.356 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.247 -5.704 -5.811 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.879 -6.781 -5.607 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.302 -8.670 -6.568 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.564 -7.498 -6.892 1.00 0.00 H new ATOM 273 N THR A 49 -5.932 -8.729 -3.307 1.00 0.00 N ATOM 274 CA THR A 49 -5.378 -10.065 -2.953 1.00 0.00 C ATOM 275 C THR A 49 -6.356 -10.813 -2.043 1.00 0.00 C ATOM 276 O THR A 49 -6.490 -12.018 -2.116 1.00 0.00 O ATOM 277 CB THR A 49 -4.074 -9.768 -2.212 1.00 0.00 C ATOM 278 OG1 THR A 49 -3.242 -8.958 -3.030 1.00 0.00 O ATOM 279 CG2 THR A 49 -3.354 -11.080 -1.893 1.00 0.00 C ATOM 0 H THR A 49 -5.388 -7.932 -2.976 1.00 0.00 H new ATOM 0 HA THR A 49 -5.214 -10.693 -3.829 1.00 0.00 H new ATOM 0 HB THR A 49 -4.296 -9.243 -1.283 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.406 -8.765 -2.556 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.425 -10.866 -1.365 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.993 -11.702 -1.266 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.131 -11.607 -2.820 1.00 0.00 H new ATOM 287 N TYR A 50 -7.042 -10.105 -1.187 1.00 0.00 N ATOM 288 CA TYR A 50 -8.013 -10.775 -0.275 1.00 0.00 C ATOM 289 C TYR A 50 -9.176 -11.357 -1.082 1.00 0.00 C ATOM 290 O TYR A 50 -9.759 -12.358 -0.715 1.00 0.00 O ATOM 291 CB TYR A 50 -8.509 -9.669 0.657 1.00 0.00 C ATOM 292 CG TYR A 50 -7.359 -9.155 1.491 1.00 0.00 C ATOM 293 CD1 TYR A 50 -7.056 -9.763 2.716 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.597 -8.070 1.040 1.00 0.00 C ATOM 295 CE1 TYR A 50 -5.991 -9.285 3.489 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.532 -7.594 1.814 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.229 -8.200 3.038 1.00 0.00 C ATOM 298 OH TYR A 50 -4.180 -7.730 3.801 1.00 0.00 O ATOM 0 H TYR A 50 -6.972 -9.093 -1.080 1.00 0.00 H new ATOM 0 HA TYR A 50 -7.562 -11.600 0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.941 -8.855 0.074 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.298 -10.052 1.304 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -7.643 -10.600 3.064 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.831 -7.601 0.096 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.757 -9.753 4.434 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.944 -6.758 1.466 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.755 -6.975 3.343 1.00 0.00 H new ATOM 308 N GLY A 51 -9.518 -10.736 -2.177 1.00 0.00 N ATOM 309 CA GLY A 51 -10.643 -11.251 -3.007 1.00 0.00 C ATOM 310 C GLY A 51 -11.769 -10.215 -3.037 1.00 0.00 C ATOM 311 O GLY A 51 -12.362 -9.909 -2.023 1.00 0.00 O ATOM 0 H GLY A 51 -9.067 -9.893 -2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -10.297 -11.458 -4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.011 -12.192 -2.597 1.00 0.00 H new HETATM 315 N NH2 A 52 -12.092 -9.657 -4.172 1.00 0.00 N TER 318 NH2 A 52