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 Set 1.1: A 41 ASN : amide:sc= -1.07 K(o=-2.1,f=-4.7!) USER MOD Set 1.2: A 44 GLN : amide:sc= -1.08 K(o=-2.1,f=-5.2) USER MOD Single : A 40 HIS : no HD1:sc= -0.438 K(o=-0.44,f=-1.2) USER MOD Single : A 45 HIS : no HD1:sc= -1.77 K(o=-1.8,f=-7.1!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00044 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 19.770 -3.441 4.338 1.00 0.00 C HETATM 2 O ACE A 33 20.303 -4.532 4.299 1.00 0.00 O HETATM 3 CH3 ACE A 33 20.585 -2.155 4.202 1.00 0.00 C HETATM 0 H1 ACE A 33 20.238 -1.594 3.334 1.00 0.00 H new HETATM 0 H2 ACE A 33 20.460 -1.549 5.099 1.00 0.00 H new HETATM 0 H3 ACE A 33 21.639 -2.404 4.076 1.00 0.00 H new ATOM 7 N PHE A 34 18.480 -3.322 4.496 1.00 0.00 N ATOM 8 CA PHE A 34 17.629 -4.538 4.634 1.00 0.00 C ATOM 9 C PHE A 34 16.476 -4.493 3.629 1.00 0.00 C ATOM 10 O PHE A 34 15.331 -4.363 4.006 1.00 0.00 O ATOM 11 CB PHE A 34 17.095 -4.487 6.067 1.00 0.00 C ATOM 12 CG PHE A 34 18.250 -4.556 7.036 1.00 0.00 C ATOM 13 CD1 PHE A 34 19.123 -3.469 7.165 1.00 0.00 C ATOM 14 CD2 PHE A 34 18.446 -5.708 7.809 1.00 0.00 C ATOM 15 CE1 PHE A 34 20.194 -3.534 8.064 1.00 0.00 C ATOM 16 CE2 PHE A 34 19.517 -5.772 8.708 1.00 0.00 C ATOM 17 CZ PHE A 34 20.390 -4.686 8.836 1.00 0.00 C ATOM 0 H PHE A 34 17.978 -2.435 4.536 1.00 0.00 H new ATOM 0 HA PHE A 34 18.184 -5.455 4.439 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.529 -3.568 6.223 1.00 0.00 H new ATOM 0 HB3 PHE A 34 16.410 -5.317 6.241 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.970 -2.580 6.571 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.771 -6.546 7.711 1.00 0.00 H new ATOM 0 HE1 PHE A 34 20.869 -2.696 8.162 1.00 0.00 H new ATOM 0 HE2 PHE A 34 19.670 -6.660 9.303 1.00 0.00 H new ATOM 0 HZ PHE A 34 21.216 -4.736 9.531 1.00 0.00 H new ATOM 27 N PRO A 35 16.822 -4.602 2.376 1.00 0.00 N ATOM 28 CA PRO A 35 15.765 -4.568 1.329 1.00 0.00 C ATOM 29 C PRO A 35 14.709 -5.647 1.592 1.00 0.00 C ATOM 30 O PRO A 35 13.626 -5.615 1.040 1.00 0.00 O ATOM 31 CB PRO A 35 16.518 -4.851 0.034 1.00 0.00 C ATOM 32 CG PRO A 35 17.735 -5.604 0.456 1.00 0.00 C ATOM 33 CD PRO A 35 18.088 -5.124 1.838 1.00 0.00 C ATOM 0 HA PRO A 35 15.229 -3.619 1.302 1.00 0.00 H new ATOM 0 HB2 PRO A 35 15.911 -5.436 -0.657 1.00 0.00 H new ATOM 0 HB3 PRO A 35 16.783 -3.927 -0.479 1.00 0.00 H new ATOM 0 HG2 PRO A 35 17.544 -6.677 0.457 1.00 0.00 H new ATOM 0 HG3 PRO A 35 18.558 -5.427 -0.236 1.00 0.00 H new ATOM 0 HD2 PRO A 35 18.477 -5.935 2.453 1.00 0.00 H new ATOM 0 HD3 PRO A 35 18.856 -4.351 1.807 1.00 0.00 H new ATOM 41 N ARG A 36 15.012 -6.603 2.427 1.00 0.00 N ATOM 42 CA ARG A 36 14.023 -7.680 2.719 1.00 0.00 C ATOM 43 C ARG A 36 12.763 -7.095 3.359 1.00 0.00 C ATOM 44 O ARG A 36 11.666 -7.568 3.135 1.00 0.00 O ATOM 45 CB ARG A 36 14.732 -8.616 3.698 1.00 0.00 C ATOM 46 CG ARG A 36 15.950 -9.241 3.017 1.00 0.00 C ATOM 47 CD ARG A 36 16.607 -10.241 3.969 1.00 0.00 C ATOM 48 NE ARG A 36 16.932 -9.450 5.190 1.00 0.00 N ATOM 49 CZ ARG A 36 17.260 -10.061 6.295 1.00 0.00 C ATOM 50 NH1 ARG A 36 16.411 -10.866 6.872 1.00 0.00 N ATOM 51 NH2 ARG A 36 18.436 -9.865 6.824 1.00 0.00 N ATOM 0 H ARG A 36 15.901 -6.685 2.920 1.00 0.00 H new ATOM 0 HA ARG A 36 13.705 -8.197 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 36 15.042 -8.064 4.585 1.00 0.00 H new ATOM 0 HB3 ARG A 36 14.048 -9.397 4.031 1.00 0.00 H new ATOM 0 HG2 ARG A 36 15.649 -9.742 2.097 1.00 0.00 H new ATOM 0 HG3 ARG A 36 16.663 -8.465 2.739 1.00 0.00 H new ATOM 0 HD2 ARG A 36 15.934 -11.067 4.201 1.00 0.00 H new ATOM 0 HD3 ARG A 36 17.505 -10.675 3.529 1.00 0.00 H new ATOM 0 HE ARG A 36 16.898 -8.431 5.162 1.00 0.00 H new ATOM 0 HH11 ARG A 36 15.491 -11.018 6.459 1.00 0.00 H new ATOM 0 HH12 ARG A 36 16.667 -11.344 7.736 1.00 0.00 H new ATOM 0 HH21 ARG A 36 19.099 -9.234 6.374 1.00 0.00 H new ATOM 0 HH22 ARG A 36 18.693 -10.343 7.688 1.00 0.00 H new ATOM 65 N ILE A 37 12.907 -6.072 4.155 1.00 0.00 N ATOM 66 CA ILE A 37 11.709 -5.466 4.807 1.00 0.00 C ATOM 67 C ILE A 37 10.881 -4.692 3.777 1.00 0.00 C ATOM 68 O ILE A 37 9.755 -4.315 4.032 1.00 0.00 O ATOM 69 CB ILE A 37 12.260 -4.522 5.884 1.00 0.00 C ATOM 70 CG1 ILE A 37 12.749 -3.222 5.235 1.00 0.00 C ATOM 71 CG2 ILE A 37 13.424 -5.197 6.614 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.141 -2.224 6.326 1.00 0.00 C ATOM 0 H ILE A 37 13.798 -5.630 4.382 1.00 0.00 H new ATOM 0 HA ILE A 37 11.052 -6.222 5.238 1.00 0.00 H new ATOM 0 HB ILE A 37 11.468 -4.293 6.597 1.00 0.00 H new ATOM 0 HG12 ILE A 37 13.603 -3.424 4.588 1.00 0.00 H new ATOM 0 HG13 ILE A 37 11.966 -2.800 4.606 1.00 0.00 H new ATOM 0 HG21 ILE A 37 13.813 -4.524 7.378 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.075 -6.116 7.084 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.214 -5.431 5.901 1.00 0.00 H new ATOM 0 HD11 ILE A 37 13.489 -1.299 5.865 1.00 0.00 H new ATOM 0 HD12 ILE A 37 12.276 -2.013 6.954 1.00 0.00 H new ATOM 0 HD13 ILE A 37 13.938 -2.647 6.937 1.00 0.00 H new ATOM 84 N TRP A 38 11.430 -4.451 2.618 1.00 0.00 N ATOM 85 CA TRP A 38 10.669 -3.699 1.581 1.00 0.00 C ATOM 86 C TRP A 38 9.368 -4.431 1.247 1.00 0.00 C ATOM 87 O TRP A 38 8.374 -3.823 0.902 1.00 0.00 O ATOM 88 CB TRP A 38 11.591 -3.648 0.363 1.00 0.00 C ATOM 89 CG TRP A 38 10.829 -3.151 -0.828 1.00 0.00 C ATOM 90 CD1 TRP A 38 11.069 -3.527 -2.106 1.00 0.00 C ATOM 91 CD2 TRP A 38 9.721 -2.201 -0.882 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.181 -2.874 -2.939 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.331 -2.045 -2.235 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.021 -1.467 0.095 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.289 -1.193 -2.604 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.972 -0.609 -0.274 1.00 0.00 C ATOM 97 CH2 TRP A 38 7.607 -0.473 -1.620 1.00 0.00 C ATOM 0 H TRP A 38 12.369 -4.741 2.345 1.00 0.00 H new ATOM 0 HA TRP A 38 10.392 -2.700 1.917 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.438 -2.993 0.564 1.00 0.00 H new ATOM 0 HB3 TRP A 38 11.996 -4.639 0.160 1.00 0.00 H new ATOM 0 HD1 TRP A 38 11.831 -4.224 -2.423 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.156 -2.990 -3.952 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.293 -1.565 1.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.012 -1.091 -3.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.443 -0.051 0.484 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.799 0.188 -1.897 1.00 0.00 H new ATOM 108 N LEU A 39 9.361 -5.732 1.353 1.00 0.00 N ATOM 109 CA LEU A 39 8.117 -6.491 1.048 1.00 0.00 C ATOM 110 C LEU A 39 7.072 -6.220 2.130 1.00 0.00 C ATOM 111 O LEU A 39 5.884 -6.222 1.877 1.00 0.00 O ATOM 112 CB LEU A 39 8.530 -7.964 1.046 1.00 0.00 C ATOM 113 CG LEU A 39 7.335 -8.834 0.638 1.00 0.00 C ATOM 114 CD1 LEU A 39 6.659 -8.231 -0.596 1.00 0.00 C ATOM 115 CD2 LEU A 39 7.818 -10.248 0.309 1.00 0.00 C ATOM 0 H LEU A 39 10.160 -6.299 1.636 1.00 0.00 H new ATOM 0 HA LEU A 39 7.676 -6.202 0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.358 -8.119 0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.883 -8.254 2.036 1.00 0.00 H new ATOM 0 HG LEU A 39 6.622 -8.874 1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.810 -8.850 -0.885 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.312 -7.224 -0.365 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.373 -8.189 -1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.967 -10.865 0.019 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.533 -10.206 -0.513 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.299 -10.682 1.186 1.00 0.00 H new ATOM 127 N HIS A 40 7.509 -5.970 3.335 1.00 0.00 N ATOM 128 CA HIS A 40 6.542 -5.682 4.430 1.00 0.00 C ATOM 129 C HIS A 40 5.766 -4.409 4.097 1.00 0.00 C ATOM 130 O HIS A 40 4.558 -4.355 4.216 1.00 0.00 O ATOM 131 CB HIS A 40 7.402 -5.478 5.679 1.00 0.00 C ATOM 132 CG HIS A 40 8.046 -6.780 6.066 1.00 0.00 C ATOM 133 ND1 HIS A 40 9.203 -6.833 6.827 1.00 0.00 N ATOM 134 CD2 HIS A 40 7.708 -8.085 5.808 1.00 0.00 C ATOM 135 CE1 HIS A 40 9.517 -8.130 6.999 1.00 0.00 C ATOM 136 NE2 HIS A 40 8.637 -8.936 6.398 1.00 0.00 N ATOM 0 H HIS A 40 8.492 -5.953 3.607 1.00 0.00 H new ATOM 0 HA HIS A 40 5.815 -6.481 4.572 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.167 -4.725 5.487 1.00 0.00 H new ATOM 0 HB3 HIS A 40 6.788 -5.107 6.499 1.00 0.00 H new ATOM 0 HD2 HIS A 40 6.850 -8.403 5.234 1.00 0.00 H new ATOM 0 HE1 HIS A 40 10.375 -8.477 7.555 1.00 0.00 H new ATOM 0 HE2 HIS A 40 8.645 -9.956 6.376 1.00 0.00 H new ATOM 144 N ASN A 41 6.453 -3.385 3.668 1.00 0.00 N ATOM 145 CA ASN A 41 5.754 -2.119 3.314 1.00 0.00 C ATOM 146 C ASN A 41 4.623 -2.421 2.330 1.00 0.00 C ATOM 147 O ASN A 41 3.502 -1.985 2.500 1.00 0.00 O ATOM 148 CB ASN A 41 6.821 -1.246 2.653 1.00 0.00 C ATOM 149 CG ASN A 41 6.395 0.223 2.721 1.00 0.00 C ATOM 150 OD1 ASN A 41 5.274 0.526 3.075 1.00 0.00 O ATOM 151 ND2 ASN A 41 7.250 1.153 2.393 1.00 0.00 N ATOM 0 H ASN A 41 7.466 -3.371 3.548 1.00 0.00 H new ATOM 0 HA ASN A 41 5.312 -1.626 4.180 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.779 -1.381 3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.960 -1.547 1.615 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.976 2.135 2.434 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.192 0.898 2.096 1.00 0.00 H new ATOM 158 N LEU A 42 4.911 -3.179 1.307 1.00 0.00 N ATOM 159 CA LEU A 42 3.857 -3.526 0.313 1.00 0.00 C ATOM 160 C LEU A 42 2.667 -4.173 1.027 1.00 0.00 C ATOM 161 O LEU A 42 1.526 -3.963 0.669 1.00 0.00 O ATOM 162 CB LEU A 42 4.524 -4.524 -0.634 1.00 0.00 C ATOM 163 CG LEU A 42 3.573 -4.850 -1.788 1.00 0.00 C ATOM 164 CD1 LEU A 42 3.477 -3.646 -2.726 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.110 -6.057 -2.561 1.00 0.00 C ATOM 0 H LEU A 42 5.832 -3.573 1.117 1.00 0.00 H new ATOM 0 HA LEU A 42 3.477 -2.654 -0.219 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.454 -4.107 -1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.784 -5.435 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 42 2.584 -5.080 -1.392 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.800 -3.878 -3.548 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.098 -2.785 -2.175 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.465 -3.415 -3.124 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.435 -6.292 -3.384 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.098 -5.825 -2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.180 -6.915 -1.893 1.00 0.00 H new ATOM 177 N GLY A 43 2.929 -4.953 2.042 1.00 0.00 N ATOM 178 CA GLY A 43 1.817 -5.607 2.786 1.00 0.00 C ATOM 179 C GLY A 43 0.952 -4.531 3.442 1.00 0.00 C ATOM 180 O GLY A 43 -0.238 -4.697 3.619 1.00 0.00 O ATOM 0 H GLY A 43 3.865 -5.165 2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.215 -6.211 2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.217 -6.281 3.543 1.00 0.00 H new ATOM 184 N GLN A 44 1.542 -3.424 3.802 1.00 0.00 N ATOM 185 CA GLN A 44 0.750 -2.335 4.443 1.00 0.00 C ATOM 186 C GLN A 44 -0.276 -1.784 3.452 1.00 0.00 C ATOM 187 O GLN A 44 -1.328 -1.307 3.831 1.00 0.00 O ATOM 188 CB GLN A 44 1.777 -1.264 4.811 1.00 0.00 C ATOM 189 CG GLN A 44 2.777 -1.842 5.814 1.00 0.00 C ATOM 190 CD GLN A 44 3.853 -0.801 6.124 1.00 0.00 C ATOM 191 OE1 GLN A 44 4.024 0.151 5.390 1.00 0.00 O ATOM 192 NE2 GLN A 44 4.591 -0.943 7.190 1.00 0.00 N ATOM 0 H GLN A 44 2.535 -3.226 3.681 1.00 0.00 H new ATOM 0 HA GLN A 44 0.195 -2.680 5.316 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.298 -0.922 3.917 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.276 -0.396 5.239 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.262 -2.132 6.730 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.235 -2.743 5.407 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.448 -1.743 7.807 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.312 -0.254 7.407 1.00 0.00 H new ATOM 201 N HIS A 45 0.018 -1.853 2.182 1.00 0.00 N ATOM 202 CA HIS A 45 -0.943 -1.342 1.164 1.00 0.00 C ATOM 203 C HIS A 45 -2.164 -2.262 1.095 1.00 0.00 C ATOM 204 O HIS A 45 -3.293 -1.814 1.125 1.00 0.00 O ATOM 205 CB HIS A 45 -0.174 -1.364 -0.159 1.00 0.00 C ATOM 206 CG HIS A 45 0.989 -0.412 -0.079 1.00 0.00 C ATOM 207 ND1 HIS A 45 2.199 -0.769 0.497 1.00 0.00 N ATOM 208 CD2 HIS A 45 1.143 0.885 -0.501 1.00 0.00 C ATOM 209 CE1 HIS A 45 3.019 0.294 0.407 1.00 0.00 C ATOM 210 NE2 HIS A 45 2.426 1.329 -0.193 1.00 0.00 N ATOM 0 H HIS A 45 0.883 -2.241 1.806 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.308 -0.342 1.400 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.182 -2.373 -0.368 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.833 -1.082 -0.980 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.384 1.472 -0.997 1.00 0.00 H new ATOM 0 HE1 HIS A 45 4.034 0.308 0.776 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.827 2.247 -0.384 1.00 0.00 H new ATOM 218 N ILE A 46 -1.947 -3.547 1.010 1.00 0.00 N ATOM 219 CA ILE A 46 -3.098 -4.491 0.949 1.00 0.00 C ATOM 220 C ILE A 46 -3.799 -4.540 2.309 1.00 0.00 C ATOM 221 O ILE A 46 -4.988 -4.777 2.399 1.00 0.00 O ATOM 222 CB ILE A 46 -2.484 -5.851 0.602 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.745 -6.412 1.819 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.499 -5.683 -0.557 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.404 -7.884 1.574 1.00 0.00 C ATOM 0 H ILE A 46 -1.025 -3.982 0.980 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.846 -4.192 0.214 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.277 -6.541 0.313 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.834 -5.842 2.000 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.364 -6.314 2.711 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.061 -6.650 -0.805 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.024 -5.288 -1.427 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.709 -4.991 -0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.878 -8.285 2.440 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.323 -8.449 1.415 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.769 -7.968 0.692 1.00 0.00 H new ATOM 237 N TYR A 47 -3.071 -4.311 3.370 1.00 0.00 N ATOM 238 CA TYR A 47 -3.693 -4.339 4.724 1.00 0.00 C ATOM 239 C TYR A 47 -4.803 -3.290 4.810 1.00 0.00 C ATOM 240 O TYR A 47 -5.844 -3.516 5.394 1.00 0.00 O ATOM 241 CB TYR A 47 -2.560 -4.000 5.691 1.00 0.00 C ATOM 242 CG TYR A 47 -3.080 -4.051 7.108 1.00 0.00 C ATOM 243 CD1 TYR A 47 -3.036 -5.251 7.826 1.00 0.00 C ATOM 244 CD2 TYR A 47 -3.607 -2.898 7.702 1.00 0.00 C ATOM 245 CE1 TYR A 47 -3.520 -5.300 9.139 1.00 0.00 C ATOM 246 CE2 TYR A 47 -4.091 -2.946 9.015 1.00 0.00 C ATOM 247 CZ TYR A 47 -4.048 -4.147 9.734 1.00 0.00 C ATOM 248 OH TYR A 47 -4.526 -4.195 11.027 1.00 0.00 O ATOM 0 H TYR A 47 -2.072 -4.106 3.356 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.145 -5.304 4.953 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.738 -4.705 5.568 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.164 -3.008 5.472 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.629 -6.140 7.367 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.640 -1.972 7.148 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.486 -6.227 9.693 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.498 -2.057 9.473 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.856 -3.309 11.287 1.00 0.00 H new ATOM 258 N GLU A 48 -4.588 -2.147 4.225 1.00 0.00 N ATOM 259 CA GLU A 48 -5.630 -1.081 4.261 1.00 0.00 C ATOM 260 C GLU A 48 -6.833 -1.512 3.424 1.00 0.00 C ATOM 261 O GLU A 48 -7.960 -1.162 3.709 1.00 0.00 O ATOM 262 CB GLU A 48 -4.963 0.152 3.651 1.00 0.00 C ATOM 263 CG GLU A 48 -3.816 0.611 4.553 1.00 0.00 C ATOM 264 CD GLU A 48 -3.148 1.844 3.942 1.00 0.00 C ATOM 265 OE1 GLU A 48 -3.476 2.172 2.813 1.00 0.00 O ATOM 266 OE2 GLU A 48 -2.320 2.438 4.612 1.00 0.00 O ATOM 0 H GLU A 48 -3.735 -1.903 3.722 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.991 -0.883 5.270 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.586 -0.081 2.655 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.692 0.954 3.536 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.193 0.845 5.549 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.087 -0.191 4.669 1.00 0.00 H new ATOM 273 N THR A 49 -6.598 -2.278 2.394 1.00 0.00 N ATOM 274 CA THR A 49 -7.726 -2.743 1.540 1.00 0.00 C ATOM 275 C THR A 49 -8.711 -3.555 2.382 1.00 0.00 C ATOM 276 O THR A 49 -9.912 -3.460 2.219 1.00 0.00 O ATOM 277 CB THR A 49 -7.077 -3.622 0.471 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.069 -2.879 -0.201 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.137 -4.071 -0.535 1.00 0.00 C ATOM 0 H THR A 49 -5.674 -2.601 2.107 1.00 0.00 H new ATOM 0 HA THR A 49 -8.285 -1.918 1.099 1.00 0.00 H new ATOM 0 HB THR A 49 -6.632 -4.499 0.941 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.650 -3.441 -0.886 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.673 -4.698 -1.297 1.00 0.00 H new ATOM 0 HG22 THR A 49 -8.911 -4.640 -0.019 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.584 -3.196 -1.007 1.00 0.00 H new ATOM 287 N TYR A 50 -8.211 -4.351 3.289 1.00 0.00 N ATOM 288 CA TYR A 50 -9.119 -5.163 4.148 1.00 0.00 C ATOM 289 C TYR A 50 -9.945 -4.241 5.046 1.00 0.00 C ATOM 290 O TYR A 50 -11.131 -4.434 5.229 1.00 0.00 O ATOM 291 CB TYR A 50 -8.193 -6.036 4.995 1.00 0.00 C ATOM 292 CG TYR A 50 -7.462 -7.015 4.107 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.109 -8.173 3.660 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.137 -6.764 3.732 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.429 -9.081 2.838 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.457 -7.672 2.911 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.104 -8.830 2.464 1.00 0.00 C ATOM 298 OH TYR A 50 -5.434 -9.725 1.655 1.00 0.00 O ATOM 0 H TYR A 50 -7.215 -4.474 3.472 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.818 -5.760 3.563 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.478 -5.411 5.530 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.771 -6.574 5.746 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.132 -8.366 3.949 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.639 -5.870 4.076 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.927 -9.975 2.493 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.434 -7.479 2.623 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.525 -9.399 1.490 1.00 0.00 H new ATOM 308 N GLY A 51 -9.326 -3.238 5.607 1.00 0.00 N ATOM 309 CA GLY A 51 -10.073 -2.302 6.492 1.00 0.00 C ATOM 310 C GLY A 51 -11.418 -1.955 5.851 1.00 0.00 C ATOM 311 O GLY A 51 -11.495 -1.695 4.666 1.00 0.00 O ATOM 0 H GLY A 51 -8.335 -3.027 5.490 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -10.231 -2.758 7.470 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -9.491 -1.395 6.653 1.00 0.00 H new HETATM 315 N NH2 A 52 -12.493 -1.939 6.590 1.00 0.00 N TER 318 NH2 A 52