USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 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= -7.45! C(o=-7.4!,f=-8.8!) USER MOD Single : A 41 ASN :FLIP amide:sc= -0.0864 F(o=-3.7!,f=-0.086) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0043) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 87:sc= 0.271 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 0.977 2.083 13.033 1.00 0.00 C HETATM 2 O ACE A 33 1.342 1.973 14.186 1.00 0.00 O HETATM 3 CH3 ACE A 33 -0.510 2.137 12.671 1.00 0.00 C HETATM 0 H1 ACE A 33 -0.728 3.079 12.169 1.00 0.00 H new HETATM 0 H2 ACE A 33 -0.753 1.307 12.007 1.00 0.00 H new HETATM 0 H3 ACE A 33 -1.108 2.063 13.579 1.00 0.00 H new ATOM 7 N PHE A 34 1.837 2.161 12.054 1.00 0.00 N ATOM 8 CA PHE A 34 3.300 2.111 12.339 1.00 0.00 C ATOM 9 C PHE A 34 3.989 3.365 11.792 1.00 0.00 C ATOM 10 O PHE A 34 4.523 3.352 10.701 1.00 0.00 O ATOM 11 CB PHE A 34 3.807 0.863 11.613 1.00 0.00 C ATOM 12 CG PHE A 34 3.603 -0.352 12.486 1.00 0.00 C ATOM 13 CD1 PHE A 34 4.046 -0.341 13.815 1.00 0.00 C ATOM 14 CD2 PHE A 34 2.973 -1.490 11.969 1.00 0.00 C ATOM 15 CE1 PHE A 34 3.857 -1.468 14.625 1.00 0.00 C ATOM 16 CE2 PHE A 34 2.785 -2.616 12.779 1.00 0.00 C ATOM 17 CZ PHE A 34 3.227 -2.606 14.106 1.00 0.00 C ATOM 0 H PHE A 34 1.590 2.257 11.069 1.00 0.00 H new ATOM 0 HA PHE A 34 3.509 2.073 13.408 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.275 0.738 10.670 1.00 0.00 H new ATOM 0 HB3 PHE A 34 4.864 0.975 11.371 1.00 0.00 H new ATOM 0 HD1 PHE A 34 4.533 0.536 14.215 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.632 -1.499 10.944 1.00 0.00 H new ATOM 0 HE1 PHE A 34 4.197 -1.459 15.650 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.298 -3.493 12.379 1.00 0.00 H new ATOM 0 HZ PHE A 34 3.083 -3.475 14.730 1.00 0.00 H new ATOM 27 N PRO A 35 3.955 4.408 12.575 1.00 0.00 N ATOM 28 CA PRO A 35 4.603 5.668 12.125 1.00 0.00 C ATOM 29 C PRO A 35 6.120 5.480 12.038 1.00 0.00 C ATOM 30 O PRO A 35 6.836 6.333 11.557 1.00 0.00 O ATOM 31 CB PRO A 35 4.251 6.675 13.214 1.00 0.00 C ATOM 32 CG PRO A 35 4.005 5.848 14.431 1.00 0.00 C ATOM 33 CD PRO A 35 3.466 4.525 13.958 1.00 0.00 C ATOM 0 HA PRO A 35 4.270 5.987 11.137 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.063 7.384 13.375 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.369 7.256 12.945 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.926 5.710 14.997 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.294 6.340 15.095 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.826 3.704 14.578 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.377 4.501 13.998 1.00 0.00 H new ATOM 41 N ARG A 36 6.611 4.367 12.512 1.00 0.00 N ATOM 42 CA ARG A 36 8.079 4.118 12.471 1.00 0.00 C ATOM 43 C ARG A 36 8.600 4.162 11.030 1.00 0.00 C ATOM 44 O ARG A 36 9.714 4.574 10.780 1.00 0.00 O ATOM 45 CB ARG A 36 8.254 2.718 13.058 1.00 0.00 C ATOM 46 CG ARG A 36 7.901 2.742 14.546 1.00 0.00 C ATOM 47 CD ARG A 36 8.260 1.397 15.179 1.00 0.00 C ATOM 48 NE ARG A 36 7.671 1.448 16.547 1.00 0.00 N ATOM 49 CZ ARG A 36 6.375 1.466 16.699 1.00 0.00 C ATOM 50 NH1 ARG A 36 5.682 0.375 16.516 1.00 0.00 N ATOM 51 NH2 ARG A 36 5.772 2.573 17.035 1.00 0.00 N ATOM 0 H ARG A 36 6.057 3.618 12.927 1.00 0.00 H new ATOM 0 HA ARG A 36 8.636 4.873 13.025 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.614 2.009 12.533 1.00 0.00 H new ATOM 0 HB3 ARG A 36 9.282 2.381 12.922 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.441 3.546 15.045 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.838 2.944 14.675 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.850 0.567 14.603 1.00 0.00 H new ATOM 0 HD3 ARG A 36 9.340 1.255 15.219 1.00 0.00 H new ATOM 0 HE ARG A 36 8.281 1.469 17.364 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.154 -0.491 16.254 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.669 0.388 16.635 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.314 3.425 17.179 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.759 2.586 17.154 1.00 0.00 H new ATOM 65 N ILE A 37 7.811 3.736 10.080 1.00 0.00 N ATOM 66 CA ILE A 37 8.286 3.751 8.665 1.00 0.00 C ATOM 67 C ILE A 37 7.287 4.486 7.765 1.00 0.00 C ATOM 68 O ILE A 37 6.170 4.052 7.565 1.00 0.00 O ATOM 69 CB ILE A 37 8.423 2.278 8.271 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.465 2.148 6.746 1.00 0.00 C ATOM 71 CG2 ILE A 37 7.239 1.481 8.819 1.00 0.00 C ATOM 72 CD1 ILE A 37 9.447 3.170 6.165 1.00 0.00 C ATOM 0 H ILE A 37 6.865 3.381 10.220 1.00 0.00 H new ATOM 0 HA ILE A 37 9.232 4.280 8.554 1.00 0.00 H new ATOM 0 HB ILE A 37 9.348 1.884 8.692 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.768 1.139 6.466 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.470 2.309 6.331 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.343 0.434 8.535 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.218 1.562 9.906 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.311 1.878 8.407 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.473 3.073 5.080 1.00 0.00 H new ATOM 0 HD12 ILE A 37 9.125 4.177 6.432 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.443 2.988 6.569 1.00 0.00 H new ATOM 84 N TRP A 38 7.695 5.606 7.222 1.00 0.00 N ATOM 85 CA TRP A 38 6.792 6.394 6.332 1.00 0.00 C ATOM 86 C TRP A 38 6.154 5.488 5.274 1.00 0.00 C ATOM 87 O TRP A 38 4.998 5.637 4.931 1.00 0.00 O ATOM 88 CB TRP A 38 7.698 7.437 5.673 1.00 0.00 C ATOM 89 CG TRP A 38 8.684 6.756 4.776 1.00 0.00 C ATOM 90 CD1 TRP A 38 9.982 6.523 5.083 1.00 0.00 C ATOM 91 CD2 TRP A 38 8.479 6.219 3.436 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.584 5.875 4.019 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.698 5.664 2.981 1.00 0.00 C ATOM 94 CE3 TRP A 38 7.363 6.159 2.581 1.00 0.00 C ATOM 95 CZ2 TRP A 38 9.808 5.071 1.723 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.471 5.562 1.314 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.691 5.019 0.887 1.00 0.00 C ATOM 0 H TRP A 38 8.622 6.010 7.359 1.00 0.00 H new ATOM 0 HA TRP A 38 5.972 6.854 6.884 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.098 8.143 5.099 1.00 0.00 H new ATOM 0 HB3 TRP A 38 8.223 8.011 6.437 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.468 6.798 6.007 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.563 5.588 4.003 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.419 6.574 2.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.750 4.655 1.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.609 5.521 0.665 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.767 4.561 -0.088 1.00 0.00 H new ATOM 108 N LEU A 39 6.899 4.554 4.753 1.00 0.00 N ATOM 109 CA LEU A 39 6.338 3.644 3.714 1.00 0.00 C ATOM 110 C LEU A 39 5.125 2.895 4.271 1.00 0.00 C ATOM 111 O LEU A 39 4.230 2.514 3.543 1.00 0.00 O ATOM 112 CB LEU A 39 7.475 2.671 3.394 1.00 0.00 C ATOM 113 CG LEU A 39 7.116 1.849 2.154 1.00 0.00 C ATOM 114 CD1 LEU A 39 8.397 1.410 1.442 1.00 0.00 C ATOM 115 CD2 LEU A 39 6.322 0.611 2.573 1.00 0.00 C ATOM 0 H LEU A 39 7.873 4.381 5.001 1.00 0.00 H new ATOM 0 HA LEU A 39 5.998 4.180 2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.400 3.221 3.222 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.650 2.010 4.242 1.00 0.00 H new ATOM 0 HG LEU A 39 6.514 2.458 1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.140 0.825 0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.966 2.290 1.141 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.999 0.802 2.118 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.067 0.026 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.925 0.004 3.248 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.408 0.920 3.080 1.00 0.00 H new ATOM 127 N HIS A 40 5.088 2.686 5.556 1.00 0.00 N ATOM 128 CA HIS A 40 3.938 1.964 6.162 1.00 0.00 C ATOM 129 C HIS A 40 2.659 2.782 5.998 1.00 0.00 C ATOM 130 O HIS A 40 1.587 2.247 5.793 1.00 0.00 O ATOM 131 CB HIS A 40 4.296 1.819 7.639 1.00 0.00 C ATOM 132 CG HIS A 40 3.187 1.077 8.334 1.00 0.00 C ATOM 133 ND1 HIS A 40 2.078 1.721 8.857 1.00 0.00 N ATOM 134 CD2 HIS A 40 2.990 -0.261 8.573 1.00 0.00 C ATOM 135 CE1 HIS A 40 1.268 0.780 9.374 1.00 0.00 C ATOM 136 NE2 HIS A 40 1.776 -0.445 9.229 1.00 0.00 N ATOM 0 H HIS A 40 5.807 2.985 6.214 1.00 0.00 H new ATOM 0 HA HIS A 40 3.760 0.998 5.690 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.237 1.281 7.748 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.436 2.801 8.092 1.00 0.00 H new ATOM 0 HD1 HIS A 40 1.907 2.726 8.851 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.673 -1.050 8.294 1.00 0.00 H new ATOM 0 HE1 HIS A 40 0.321 0.991 9.849 1.00 0.00 H new ATOM 144 N ASN A 41 2.764 4.076 6.076 1.00 0.00 N ATOM 145 CA ASN A 41 1.555 4.929 5.914 1.00 0.00 C ATOM 146 C ASN A 41 1.233 5.064 4.427 1.00 0.00 C ATOM 147 O ASN A 41 0.139 5.429 4.044 1.00 0.00 O ATOM 148 CB ASN A 41 1.931 6.286 6.517 1.00 0.00 C ATOM 149 CG ASN A 41 2.678 6.074 7.838 1.00 0.00 C ATOM 150 OD1 ASN A 41 3.976 5.927 7.824 1.00 0.00 O flip ATOM 151 ND2 ASN A 41 2.075 6.042 8.892 1.00 0.00 N flip ATOM 0 H ASN A 41 3.634 4.581 6.245 1.00 0.00 H new ATOM 0 HA ASN A 41 0.675 4.512 6.404 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.556 6.844 5.820 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.034 6.881 6.687 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.062 6.157 8.903 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.582 5.900 9.766 1.00 0.00 H new ATOM 158 N LEU A 42 2.182 4.754 3.585 1.00 0.00 N ATOM 159 CA LEU A 42 1.942 4.842 2.118 1.00 0.00 C ATOM 160 C LEU A 42 1.059 3.674 1.672 1.00 0.00 C ATOM 161 O LEU A 42 0.369 3.747 0.676 1.00 0.00 O ATOM 162 CB LEU A 42 3.330 4.741 1.486 1.00 0.00 C ATOM 163 CG LEU A 42 3.223 4.958 -0.024 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.393 6.212 -0.304 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.626 5.133 -0.611 1.00 0.00 C ATOM 0 H LEU A 42 3.116 4.443 3.852 1.00 0.00 H new ATOM 0 HA LEU A 42 1.433 5.761 1.828 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.995 5.485 1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.765 3.763 1.693 1.00 0.00 H new ATOM 0 HG LEU A 42 2.740 4.095 -0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.318 6.366 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.395 6.089 0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.875 7.077 0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.553 5.288 -1.687 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.107 5.996 -0.152 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.218 4.239 -0.412 1.00 0.00 H new ATOM 177 N GLY A 43 1.072 2.598 2.414 1.00 0.00 N ATOM 178 CA GLY A 43 0.229 1.427 2.044 1.00 0.00 C ATOM 179 C GLY A 43 -1.242 1.786 2.252 1.00 0.00 C ATOM 180 O GLY A 43 -2.117 1.285 1.576 1.00 0.00 O ATOM 0 H GLY A 43 1.630 2.481 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.405 1.150 1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.496 0.564 2.654 1.00 0.00 H new ATOM 184 N GLN A 44 -1.517 2.658 3.183 1.00 0.00 N ATOM 185 CA GLN A 44 -2.930 3.059 3.435 1.00 0.00 C ATOM 186 C GLN A 44 -3.537 3.646 2.160 1.00 0.00 C ATOM 187 O GLN A 44 -4.723 3.541 1.918 1.00 0.00 O ATOM 188 CB GLN A 44 -2.847 4.126 4.527 1.00 0.00 C ATOM 189 CG GLN A 44 -2.353 3.490 5.827 1.00 0.00 C ATOM 190 CD GLN A 44 -2.258 4.563 6.914 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.287 5.742 6.624 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.142 4.202 8.163 1.00 0.00 N ATOM 0 H GLN A 44 -0.824 3.110 3.780 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.556 2.218 3.734 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.170 4.923 4.220 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.826 4.580 4.681 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.035 2.699 6.140 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.378 3.027 5.671 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.118 3.212 8.408 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.076 4.910 8.894 1.00 0.00 H new ATOM 201 N HIS A 45 -2.728 4.265 1.343 1.00 0.00 N ATOM 202 CA HIS A 45 -3.250 4.861 0.082 1.00 0.00 C ATOM 203 C HIS A 45 -3.873 3.777 -0.802 1.00 0.00 C ATOM 204 O HIS A 45 -4.883 3.989 -1.441 1.00 0.00 O ATOM 205 CB HIS A 45 -2.025 5.468 -0.602 1.00 0.00 C ATOM 206 CG HIS A 45 -2.442 6.117 -1.893 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.269 7.228 -1.930 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.152 5.822 -3.202 1.00 0.00 C ATOM 209 CE1 HIS A 45 -3.449 7.558 -3.222 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.790 6.733 -4.040 1.00 0.00 N ATOM 0 H HIS A 45 -1.726 4.383 1.496 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.027 5.603 0.268 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.557 6.203 0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.282 4.694 -0.795 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.524 5.007 -3.532 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.053 8.389 -3.557 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.760 6.764 -5.059 1.00 0.00 H new ATOM 218 N ILE A 46 -3.278 2.616 -0.846 1.00 0.00 N ATOM 219 CA ILE A 46 -3.839 1.524 -1.693 1.00 0.00 C ATOM 220 C ILE A 46 -5.241 1.143 -1.209 1.00 0.00 C ATOM 221 O ILE A 46 -6.120 0.844 -1.994 1.00 0.00 O ATOM 222 CB ILE A 46 -2.874 0.350 -1.522 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.466 0.776 -1.948 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.337 -0.819 -2.393 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.536 1.494 -3.296 1.00 0.00 C ATOM 0 H ILE A 46 -2.429 2.376 -0.333 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.935 1.822 -2.737 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.858 0.043 -0.476 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.030 1.434 -1.196 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.817 -0.097 -2.022 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.650 -1.657 -2.272 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.339 -1.124 -2.090 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.353 -0.510 -3.438 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.534 1.797 -3.599 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.954 0.822 -4.045 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.170 2.376 -3.206 1.00 0.00 H new ATOM 237 N TYR A 47 -5.458 1.151 0.077 1.00 0.00 N ATOM 238 CA TYR A 47 -6.802 0.788 0.611 1.00 0.00 C ATOM 239 C TYR A 47 -7.883 1.652 -0.047 1.00 0.00 C ATOM 240 O TYR A 47 -8.906 1.160 -0.482 1.00 0.00 O ATOM 241 CB TYR A 47 -6.724 1.077 2.110 1.00 0.00 C ATOM 242 CG TYR A 47 -8.016 0.664 2.774 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.208 -0.668 3.161 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.019 1.613 3.005 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.405 -1.050 3.779 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.215 1.230 3.624 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.408 -0.101 4.012 1.00 0.00 C ATOM 248 OH TYR A 47 -11.586 -0.478 4.624 1.00 0.00 O ATOM 0 H TYR A 47 -4.762 1.393 0.782 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.060 -0.252 0.409 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.887 0.536 2.552 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.541 2.138 2.277 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.434 -1.400 2.983 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.870 2.640 2.706 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.555 -2.077 4.076 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -10.989 1.962 3.802 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.173 0.302 4.711 1.00 0.00 H new ATOM 258 N GLU A 48 -7.665 2.936 -0.123 1.00 0.00 N ATOM 259 CA GLU A 48 -8.680 3.831 -0.750 1.00 0.00 C ATOM 260 C GLU A 48 -8.804 3.531 -2.247 1.00 0.00 C ATOM 261 O GLU A 48 -9.881 3.561 -2.807 1.00 0.00 O ATOM 262 CB GLU A 48 -8.151 5.249 -0.529 1.00 0.00 C ATOM 263 CG GLU A 48 -8.129 5.556 0.970 1.00 0.00 C ATOM 264 CD GLU A 48 -7.680 7.003 1.189 1.00 0.00 C ATOM 265 OE1 GLU A 48 -7.259 7.624 0.227 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.767 7.465 2.315 1.00 0.00 O ATOM 0 H GLU A 48 -6.828 3.405 0.222 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.671 3.694 -0.318 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.148 5.344 -0.945 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.782 5.969 -1.050 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -9.120 5.403 1.398 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.452 4.873 1.482 1.00 0.00 H new ATOM 273 N THR A 49 -7.710 3.242 -2.900 1.00 0.00 N ATOM 274 CA THR A 49 -7.773 2.942 -4.359 1.00 0.00 C ATOM 275 C THR A 49 -8.566 1.655 -4.601 1.00 0.00 C ATOM 276 O THR A 49 -9.324 1.550 -5.545 1.00 0.00 O ATOM 277 CB THR A 49 -6.318 2.765 -4.795 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.571 3.914 -4.422 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.258 2.584 -6.313 1.00 0.00 C ATOM 0 H THR A 49 -6.778 3.201 -2.487 1.00 0.00 H new ATOM 0 HA THR A 49 -8.271 3.733 -4.920 1.00 0.00 H new ATOM 0 HB THR A 49 -5.896 1.885 -4.310 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.247 3.809 -3.503 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.221 2.458 -6.624 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.832 1.702 -6.597 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.679 3.463 -6.801 1.00 0.00 H new ATOM 287 N TYR A 50 -8.398 0.677 -3.756 1.00 0.00 N ATOM 288 CA TYR A 50 -9.144 -0.602 -3.939 1.00 0.00 C ATOM 289 C TYR A 50 -10.181 -0.771 -2.826 1.00 0.00 C ATOM 290 O TYR A 50 -10.675 -1.853 -2.584 1.00 0.00 O ATOM 291 CB TYR A 50 -8.080 -1.697 -3.852 1.00 0.00 C ATOM 292 CG TYR A 50 -7.017 -1.454 -4.897 1.00 0.00 C ATOM 293 CD1 TYR A 50 -7.250 -1.814 -6.231 1.00 0.00 C ATOM 294 CD2 TYR A 50 -5.798 -0.871 -4.533 1.00 0.00 C ATOM 295 CE1 TYR A 50 -6.265 -1.591 -7.199 1.00 0.00 C ATOM 296 CE2 TYR A 50 -4.811 -0.648 -5.502 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.045 -1.008 -6.834 1.00 0.00 C ATOM 298 OH TYR A 50 -4.073 -0.787 -7.789 1.00 0.00 O ATOM 0 H TYR A 50 -7.778 0.706 -2.947 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.685 -0.634 -4.885 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.632 -1.705 -2.858 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.537 -2.675 -4.004 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.191 -2.264 -6.512 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.618 -0.593 -3.505 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.445 -1.868 -8.227 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.870 -0.198 -5.221 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.289 -0.375 -7.369 1.00 0.00 H new ATOM 308 N GLY A 51 -10.513 0.293 -2.146 1.00 0.00 N ATOM 309 CA GLY A 51 -11.515 0.192 -1.049 1.00 0.00 C ATOM 310 C GLY A 51 -12.615 1.235 -1.263 1.00 0.00 C ATOM 311 O GLY A 51 -13.428 1.109 -2.157 1.00 0.00 O ATOM 0 H GLY A 51 -10.133 1.227 -2.303 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.947 -0.808 -1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.032 0.351 -0.085 1.00 0.00 H new HETATM 315 N NH2 A 52 -12.675 2.270 -0.470 1.00 0.00 N TER 318 NH2 A 52