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= -2.13 X(o=-2.1,f=-2.2!) USER MOD Single : A 41 ASN : amide:sc= -0.1 K(o=-0.1,f=-1.5!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 45 HIS : no HD1:sc= -0.535 K(o=-0.53,f=-5!) 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 3.314 14.051 2.464 1.00 0.00 C HETATM 2 O ACE A 33 2.625 13.101 2.155 1.00 0.00 O HETATM 3 CH3 ACE A 33 4.606 13.870 3.263 1.00 0.00 C HETATM 0 H1 ACE A 33 5.448 14.250 2.684 1.00 0.00 H new HETATM 0 H2 ACE A 33 4.533 14.420 4.202 1.00 0.00 H new HETATM 0 H3 ACE A 33 4.758 12.811 3.473 1.00 0.00 H new ATOM 7 N PHE A 34 2.977 15.265 2.125 1.00 0.00 N ATOM 8 CA PHE A 34 1.728 15.499 1.345 1.00 0.00 C ATOM 9 C PHE A 34 1.626 14.516 0.173 1.00 0.00 C ATOM 10 O PHE A 34 0.594 13.909 -0.034 1.00 0.00 O ATOM 11 CB PHE A 34 1.839 16.931 0.829 1.00 0.00 C ATOM 12 CG PHE A 34 0.464 17.432 0.455 1.00 0.00 C ATOM 13 CD1 PHE A 34 -0.241 16.821 -0.590 1.00 0.00 C ATOM 14 CD2 PHE A 34 -0.106 18.503 1.153 1.00 0.00 C ATOM 15 CE1 PHE A 34 -1.517 17.283 -0.936 1.00 0.00 C ATOM 16 CE2 PHE A 34 -1.382 18.964 0.807 1.00 0.00 C ATOM 17 CZ PHE A 34 -2.087 18.354 -0.238 1.00 0.00 C ATOM 0 H PHE A 34 3.511 16.104 2.354 1.00 0.00 H new ATOM 0 HA PHE A 34 0.838 15.351 1.956 1.00 0.00 H new ATOM 0 HB2 PHE A 34 2.278 17.573 1.593 1.00 0.00 H new ATOM 0 HB3 PHE A 34 2.501 16.968 -0.036 1.00 0.00 H new ATOM 0 HD1 PHE A 34 0.199 15.995 -1.128 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.438 18.974 1.958 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -2.061 16.813 -1.742 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -1.822 19.790 1.346 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.071 18.710 -0.505 1.00 0.00 H new ATOM 27 N PRO A 35 2.698 14.397 -0.568 1.00 0.00 N ATOM 28 CA PRO A 35 2.649 13.467 -1.727 1.00 0.00 C ATOM 29 C PRO A 35 2.543 12.013 -1.256 1.00 0.00 C ATOM 30 O PRO A 35 2.386 11.108 -2.051 1.00 0.00 O ATOM 31 CB PRO A 35 3.965 13.708 -2.459 1.00 0.00 C ATOM 32 CG PRO A 35 4.888 14.240 -1.417 1.00 0.00 C ATOM 33 CD PRO A 35 4.040 14.992 -0.427 1.00 0.00 C ATOM 0 HA PRO A 35 1.782 13.641 -2.364 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.350 12.786 -2.895 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.839 14.419 -3.276 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.426 13.429 -0.927 1.00 0.00 H new ATOM 0 HG3 PRO A 35 5.636 14.896 -1.862 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.420 14.879 0.588 1.00 0.00 H new ATOM 0 HD3 PRO A 35 4.026 16.060 -0.646 1.00 0.00 H new ATOM 41 N ARG A 36 2.621 11.777 0.026 1.00 0.00 N ATOM 42 CA ARG A 36 2.516 10.374 0.522 1.00 0.00 C ATOM 43 C ARG A 36 1.114 9.828 0.255 1.00 0.00 C ATOM 44 O ARG A 36 0.925 8.641 0.069 1.00 0.00 O ATOM 45 CB ARG A 36 2.784 10.450 2.026 1.00 0.00 C ATOM 46 CG ARG A 36 2.630 9.056 2.647 1.00 0.00 C ATOM 47 CD ARG A 36 3.299 8.009 1.751 1.00 0.00 C ATOM 48 NE ARG A 36 2.955 6.698 2.371 1.00 0.00 N ATOM 49 CZ ARG A 36 3.904 5.903 2.783 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.893 6.379 3.489 1.00 0.00 N ATOM 51 NH2 ARG A 36 3.864 4.632 2.489 1.00 0.00 N ATOM 0 H ARG A 36 2.752 12.488 0.746 1.00 0.00 H new ATOM 0 HA ARG A 36 3.221 9.710 0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.789 10.831 2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.089 11.147 2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.080 9.039 3.640 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.573 8.819 2.772 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.930 8.071 0.727 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.378 8.156 1.710 1.00 0.00 H new ATOM 0 HE ARG A 36 1.978 6.422 2.473 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.924 7.372 3.719 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.635 5.758 3.811 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.091 4.260 1.937 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.606 4.010 2.811 1.00 0.00 H new ATOM 65 N ILE A 37 0.127 10.682 0.220 1.00 0.00 N ATOM 66 CA ILE A 37 -1.257 10.201 -0.047 1.00 0.00 C ATOM 67 C ILE A 37 -1.252 9.333 -1.302 1.00 0.00 C ATOM 68 O ILE A 37 -2.120 8.507 -1.506 1.00 0.00 O ATOM 69 CB ILE A 37 -2.088 11.465 -0.270 1.00 0.00 C ATOM 70 CG1 ILE A 37 -1.689 12.111 -1.599 1.00 0.00 C ATOM 71 CG2 ILE A 37 -1.837 12.452 0.873 1.00 0.00 C ATOM 72 CD1 ILE A 37 -2.657 13.251 -1.923 1.00 0.00 C ATOM 0 H ILE A 37 0.219 11.688 0.364 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.659 9.600 0.769 1.00 0.00 H new ATOM 0 HB ILE A 37 -3.146 11.203 -0.296 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.669 12.491 -1.539 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.706 11.368 -2.396 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.430 13.353 0.713 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.123 11.993 1.819 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.779 12.714 0.902 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.373 13.711 -2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.670 12.857 -2.001 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.618 13.998 -1.130 1.00 0.00 H new ATOM 84 N TRP A 38 -0.270 9.511 -2.142 1.00 0.00 N ATOM 85 CA TRP A 38 -0.195 8.694 -3.383 1.00 0.00 C ATOM 86 C TRP A 38 0.224 7.264 -3.036 1.00 0.00 C ATOM 87 O TRP A 38 -0.236 6.311 -3.635 1.00 0.00 O ATOM 88 CB TRP A 38 0.865 9.380 -4.245 1.00 0.00 C ATOM 89 CG TRP A 38 0.293 10.642 -4.804 1.00 0.00 C ATOM 90 CD1 TRP A 38 0.633 11.891 -4.410 1.00 0.00 C ATOM 91 CD2 TRP A 38 -0.715 10.800 -5.842 1.00 0.00 C ATOM 92 NE1 TRP A 38 -0.103 12.806 -5.143 1.00 0.00 N ATOM 93 CE2 TRP A 38 -0.948 12.182 -6.039 1.00 0.00 C ATOM 94 CE3 TRP A 38 -1.443 9.887 -6.626 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -1.870 12.642 -6.979 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -2.372 10.346 -7.574 1.00 0.00 C ATOM 97 CH2 TRP A 38 -2.585 11.720 -7.750 1.00 0.00 C ATOM 0 H TRP A 38 0.484 10.188 -2.021 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.151 8.628 -3.902 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.751 9.599 -3.649 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.180 8.719 -5.052 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.359 12.134 -3.649 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -0.030 13.818 -5.034 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -1.287 8.826 -6.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -2.031 13.702 -7.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -2.925 9.636 -8.171 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.301 12.067 -8.481 1.00 0.00 H new ATOM 108 N LEU A 39 1.083 7.103 -2.066 1.00 0.00 N ATOM 109 CA LEU A 39 1.513 5.730 -1.677 1.00 0.00 C ATOM 110 C LEU A 39 0.347 4.998 -1.014 1.00 0.00 C ATOM 111 O LEU A 39 0.186 3.801 -1.155 1.00 0.00 O ATOM 112 CB LEU A 39 2.654 5.933 -0.681 1.00 0.00 C ATOM 113 CG LEU A 39 3.731 6.816 -1.311 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.934 6.903 -0.369 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.169 6.210 -2.645 1.00 0.00 C ATOM 0 H LEU A 39 1.504 7.860 -1.528 1.00 0.00 H new ATOM 0 HA LEU A 39 1.829 5.133 -2.533 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.277 6.396 0.231 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.079 4.970 -0.397 1.00 0.00 H new ATOM 0 HG LEU A 39 3.330 7.815 -1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.703 7.532 -0.818 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.621 7.334 0.582 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.336 5.904 -0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.937 6.839 -3.096 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.571 5.211 -2.476 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.312 6.148 -3.315 1.00 0.00 H new ATOM 127 N HIS A 40 -0.475 5.715 -0.298 1.00 0.00 N ATOM 128 CA HIS A 40 -1.640 5.072 0.369 1.00 0.00 C ATOM 129 C HIS A 40 -2.562 4.459 -0.685 1.00 0.00 C ATOM 130 O HIS A 40 -3.181 3.437 -0.466 1.00 0.00 O ATOM 131 CB HIS A 40 -2.349 6.206 1.112 1.00 0.00 C ATOM 132 CG HIS A 40 -1.535 6.608 2.311 1.00 0.00 C ATOM 133 ND1 HIS A 40 -1.494 5.845 3.466 1.00 0.00 N ATOM 134 CD2 HIS A 40 -0.726 7.692 2.548 1.00 0.00 C ATOM 135 CE1 HIS A 40 -0.687 6.475 4.340 1.00 0.00 C ATOM 136 NE2 HIS A 40 -0.193 7.607 3.830 1.00 0.00 N ATOM 0 H HIS A 40 -0.389 6.720 -0.146 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.345 4.270 1.046 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.485 7.060 0.449 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.342 5.884 1.425 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -1.986 4.966 3.625 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.533 8.489 1.846 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.466 6.110 5.332 1.00 0.00 H new ATOM 144 N ASN A 41 -2.645 5.074 -1.831 1.00 0.00 N ATOM 145 CA ASN A 41 -3.516 4.528 -2.909 1.00 0.00 C ATOM 146 C ASN A 41 -3.014 3.144 -3.326 1.00 0.00 C ATOM 147 O ASN A 41 -3.784 2.270 -3.670 1.00 0.00 O ATOM 148 CB ASN A 41 -3.384 5.518 -4.066 1.00 0.00 C ATOM 149 CG ASN A 41 -3.966 6.870 -3.649 1.00 0.00 C ATOM 150 OD1 ASN A 41 -4.721 6.952 -2.701 1.00 0.00 O ATOM 151 ND2 ASN A 41 -3.644 7.942 -4.321 1.00 0.00 N ATOM 0 H ASN A 41 -2.147 5.932 -2.068 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.553 4.414 -2.592 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.336 5.631 -4.344 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.908 5.140 -4.944 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.026 8.848 -4.050 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.010 7.874 -5.117 1.00 0.00 H new ATOM 158 N LEU A 42 -1.726 2.938 -3.290 1.00 0.00 N ATOM 159 CA LEU A 42 -1.172 1.611 -3.676 1.00 0.00 C ATOM 160 C LEU A 42 -1.670 0.536 -2.708 1.00 0.00 C ATOM 161 O LEU A 42 -1.846 -0.609 -3.073 1.00 0.00 O ATOM 162 CB LEU A 42 0.345 1.769 -3.569 1.00 0.00 C ATOM 163 CG LEU A 42 0.803 2.914 -4.475 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.332 2.993 -4.465 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.316 2.662 -5.904 1.00 0.00 C ATOM 0 H LEU A 42 -1.033 3.632 -3.010 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.479 1.307 -4.677 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.628 1.972 -2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.839 0.842 -3.858 1.00 0.00 H new ATOM 0 HG LEU A 42 0.387 3.853 -4.110 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.658 3.809 -5.110 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.680 3.173 -3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.747 2.053 -4.830 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.642 3.478 -6.549 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.731 1.722 -6.269 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.773 2.606 -5.913 1.00 0.00 H new ATOM 177 N GLY A 43 -1.901 0.897 -1.474 1.00 0.00 N ATOM 178 CA GLY A 43 -2.389 -0.101 -0.483 1.00 0.00 C ATOM 179 C GLY A 43 -3.659 -0.766 -1.017 1.00 0.00 C ATOM 180 O GLY A 43 -3.984 -1.882 -0.662 1.00 0.00 O ATOM 0 H GLY A 43 -1.772 1.841 -1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.621 -0.853 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.593 0.386 0.470 1.00 0.00 H new ATOM 184 N GLN A 44 -4.379 -0.090 -1.869 1.00 0.00 N ATOM 185 CA GLN A 44 -5.626 -0.685 -2.428 1.00 0.00 C ATOM 186 C GLN A 44 -5.298 -1.976 -3.178 1.00 0.00 C ATOM 187 O GLN A 44 -6.064 -2.920 -3.175 1.00 0.00 O ATOM 188 CB GLN A 44 -6.176 0.372 -3.386 1.00 0.00 C ATOM 189 CG GLN A 44 -6.571 1.621 -2.594 1.00 0.00 C ATOM 190 CD GLN A 44 -7.084 2.695 -3.556 1.00 0.00 C ATOM 191 OE1 GLN A 44 -6.884 2.603 -4.751 1.00 0.00 O ATOM 192 NE2 GLN A 44 -7.743 3.716 -3.081 1.00 0.00 N ATOM 0 H GLN A 44 -4.158 0.848 -2.202 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.348 -0.942 -1.653 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.426 0.625 -4.135 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.040 -0.021 -3.921 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.342 1.373 -1.864 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.713 1.997 -2.036 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.911 3.793 -2.078 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.091 4.437 -3.713 1.00 0.00 H new ATOM 201 N HIS A 45 -4.160 -2.032 -3.816 1.00 0.00 N ATOM 202 CA HIS A 45 -3.785 -3.269 -4.554 1.00 0.00 C ATOM 203 C HIS A 45 -3.754 -4.452 -3.586 1.00 0.00 C ATOM 204 O HIS A 45 -4.163 -5.548 -3.911 1.00 0.00 O ATOM 205 CB HIS A 45 -2.390 -2.994 -5.116 1.00 0.00 C ATOM 206 CG HIS A 45 -2.483 -1.942 -6.187 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.484 -0.588 -5.895 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.579 -2.030 -7.554 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.579 0.079 -7.059 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.640 -0.753 -8.102 1.00 0.00 N ATOM 0 H HIS A 45 -3.476 -1.276 -3.857 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.493 -3.516 -5.346 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.724 -2.661 -4.320 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.964 -3.910 -5.526 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.603 -2.951 -8.118 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.603 1.156 -7.140 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.715 -0.505 -9.089 1.00 0.00 H new ATOM 218 N ILE A 46 -3.282 -4.230 -2.389 1.00 0.00 N ATOM 219 CA ILE A 46 -3.235 -5.332 -1.389 1.00 0.00 C ATOM 220 C ILE A 46 -4.653 -5.827 -1.105 1.00 0.00 C ATOM 221 O ILE A 46 -4.885 -7.000 -0.888 1.00 0.00 O ATOM 222 CB ILE A 46 -2.627 -4.705 -0.135 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.200 -4.239 -0.433 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.602 -5.740 0.990 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.663 -3.448 0.761 1.00 0.00 C ATOM 0 H ILE A 46 -2.927 -3.332 -2.061 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.654 -6.187 -1.735 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.229 -3.849 0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.559 -5.098 -0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.188 -3.619 -1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.168 -5.294 1.885 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.619 -6.069 1.204 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -2.001 -6.596 0.684 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.353 -3.116 0.550 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.299 -2.581 0.939 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.660 -4.083 1.647 1.00 0.00 H new ATOM 237 N TYR A 47 -5.602 -4.933 -1.107 1.00 0.00 N ATOM 238 CA TYR A 47 -7.012 -5.334 -0.842 1.00 0.00 C ATOM 239 C TYR A 47 -7.488 -6.323 -1.907 1.00 0.00 C ATOM 240 O TYR A 47 -8.286 -7.200 -1.643 1.00 0.00 O ATOM 241 CB TYR A 47 -7.811 -4.032 -0.920 1.00 0.00 C ATOM 242 CG TYR A 47 -9.261 -4.313 -0.602 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.706 -4.279 0.724 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.159 -4.606 -1.635 1.00 0.00 C ATOM 245 CE1 TYR A 47 -11.050 -4.540 1.019 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.503 -4.867 -1.341 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.948 -4.833 -0.014 1.00 0.00 C ATOM 248 OH TYR A 47 -13.273 -5.089 0.276 1.00 0.00 O ATOM 0 H TYR A 47 -5.461 -3.938 -1.281 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.130 -5.828 0.123 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.408 -3.303 -0.217 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.723 -3.598 -1.916 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -9.013 -4.051 1.520 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.815 -4.631 -2.659 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.393 -4.515 2.043 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.196 -5.094 -2.138 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.760 -5.273 -0.554 1.00 0.00 H new ATOM 258 N GLU A 48 -7.003 -6.187 -3.110 1.00 0.00 N ATOM 259 CA GLU A 48 -7.426 -7.119 -4.195 1.00 0.00 C ATOM 260 C GLU A 48 -6.836 -8.511 -3.951 1.00 0.00 C ATOM 261 O GLU A 48 -7.383 -9.510 -4.373 1.00 0.00 O ATOM 262 CB GLU A 48 -6.861 -6.514 -5.480 1.00 0.00 C ATOM 263 CG GLU A 48 -7.550 -5.177 -5.760 1.00 0.00 C ATOM 264 CD GLU A 48 -7.005 -4.584 -7.061 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.048 -5.131 -7.582 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.556 -3.594 -7.515 1.00 0.00 O ATOM 0 H GLU A 48 -6.332 -5.471 -3.390 1.00 0.00 H new ATOM 0 HA GLU A 48 -8.509 -7.235 -4.243 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.785 -6.368 -5.383 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.016 -7.197 -6.315 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.628 -5.320 -5.837 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.378 -4.487 -4.934 1.00 0.00 H new ATOM 273 N THR A 49 -5.725 -8.581 -3.273 1.00 0.00 N ATOM 274 CA THR A 49 -5.101 -9.907 -3.000 1.00 0.00 C ATOM 275 C THR A 49 -6.043 -10.769 -2.157 1.00 0.00 C ATOM 276 O THR A 49 -6.124 -11.969 -2.329 1.00 0.00 O ATOM 277 CB THR A 49 -3.823 -9.590 -2.221 1.00 0.00 C ATOM 278 OG1 THR A 49 -3.029 -8.679 -2.968 1.00 0.00 O ATOM 279 CG2 THR A 49 -3.035 -10.880 -1.983 1.00 0.00 C ATOM 0 H THR A 49 -5.222 -7.778 -2.896 1.00 0.00 H new ATOM 0 HA THR A 49 -4.894 -10.463 -3.914 1.00 0.00 H new ATOM 0 HB THR A 49 -4.083 -9.144 -1.261 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.211 -8.473 -2.470 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.125 -10.653 -1.428 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.645 -11.578 -1.410 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.773 -11.329 -2.941 1.00 0.00 H new ATOM 287 N TYR A 50 -6.759 -10.165 -1.248 1.00 0.00 N ATOM 288 CA TYR A 50 -7.699 -10.950 -0.397 1.00 0.00 C ATOM 289 C TYR A 50 -8.839 -11.513 -1.250 1.00 0.00 C ATOM 290 O TYR A 50 -9.373 -12.567 -0.970 1.00 0.00 O ATOM 291 CB TYR A 50 -8.237 -9.949 0.626 1.00 0.00 C ATOM 292 CG TYR A 50 -7.094 -9.401 1.447 1.00 0.00 C ATOM 293 CD1 TYR A 50 -6.620 -10.117 2.552 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.510 -8.175 1.103 1.00 0.00 C ATOM 295 CE1 TYR A 50 -5.561 -9.609 3.313 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.451 -7.667 1.865 1.00 0.00 C ATOM 297 CZ TYR A 50 -4.977 -8.384 2.970 1.00 0.00 C ATOM 298 OH TYR A 50 -3.933 -7.882 3.722 1.00 0.00 O ATOM 0 H TYR A 50 -6.734 -9.163 -1.058 1.00 0.00 H new ATOM 0 HA TYR A 50 -7.212 -11.799 0.082 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.755 -9.136 0.117 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.965 -10.434 1.276 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -7.071 -11.062 2.818 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.876 -7.622 0.251 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.194 -10.162 4.165 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.000 -6.722 1.600 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.643 -7.024 3.348 1.00 0.00 H new ATOM 308 N GLY A 51 -9.214 -10.816 -2.287 1.00 0.00 N ATOM 309 CA GLY A 51 -10.318 -11.310 -3.157 1.00 0.00 C ATOM 310 C GLY A 51 -9.729 -12.050 -4.360 1.00 0.00 C ATOM 311 O GLY A 51 -9.813 -13.259 -4.450 1.00 0.00 O ATOM 0 H GLY A 51 -8.804 -9.926 -2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -10.971 -11.975 -2.592 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -10.930 -10.474 -3.495 1.00 0.00 H new HETATM 315 N NH2 A 52 -9.130 -11.368 -5.297 1.00 0.00 N TER 318 NH2 A 52