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= -0.887 K(o=-0.89,f=-4.2!) USER MOD Single : A 41 ASN : amide:sc= -1.82 K(o=-1.8,f=-0.068) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 45 HIS : no HD1:sc= -0.469 K(o=-0.47,f=-2.5) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00332 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 18.072 -3.557 5.813 1.00 0.00 C HETATM 2 O ACE A 33 18.034 -2.623 5.037 1.00 0.00 O HETATM 3 CH3 ACE A 33 17.896 -3.345 7.319 1.00 0.00 C HETATM 0 H1 ACE A 33 17.030 -3.908 7.667 1.00 0.00 H new HETATM 0 H2 ACE A 33 18.788 -3.691 7.842 1.00 0.00 H new HETATM 0 H3 ACE A 33 17.745 -2.285 7.522 1.00 0.00 H new ATOM 7 N PHE A 34 18.265 -4.777 5.394 1.00 0.00 N ATOM 8 CA PHE A 34 18.442 -5.048 3.939 1.00 0.00 C ATOM 9 C PHE A 34 17.135 -4.786 3.189 1.00 0.00 C ATOM 10 O PHE A 34 16.061 -4.972 3.728 1.00 0.00 O ATOM 11 CB PHE A 34 18.821 -6.527 3.855 1.00 0.00 C ATOM 12 CG PHE A 34 20.284 -6.690 4.192 1.00 0.00 C ATOM 13 CD1 PHE A 34 20.711 -6.589 5.520 1.00 0.00 C ATOM 14 CD2 PHE A 34 21.212 -6.943 3.174 1.00 0.00 C ATOM 15 CE1 PHE A 34 22.068 -6.741 5.833 1.00 0.00 C ATOM 16 CE2 PHE A 34 22.569 -7.095 3.487 1.00 0.00 C ATOM 17 CZ PHE A 34 22.996 -6.994 4.815 1.00 0.00 C ATOM 0 H PHE A 34 18.308 -5.599 5.997 1.00 0.00 H new ATOM 0 HA PHE A 34 19.200 -4.407 3.489 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.211 -7.110 4.545 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.623 -6.908 2.853 1.00 0.00 H new ATOM 0 HD1 PHE A 34 19.995 -6.394 6.304 1.00 0.00 H new ATOM 0 HD2 PHE A 34 20.882 -7.021 2.149 1.00 0.00 H new ATOM 0 HE1 PHE A 34 22.398 -6.663 6.858 1.00 0.00 H new ATOM 0 HE2 PHE A 34 23.285 -7.290 2.703 1.00 0.00 H new ATOM 0 HZ PHE A 34 24.042 -7.111 5.056 1.00 0.00 H new ATOM 27 N PRO A 35 17.271 -4.361 1.963 1.00 0.00 N ATOM 28 CA PRO A 35 16.054 -4.079 1.157 1.00 0.00 C ATOM 29 C PRO A 35 15.078 -5.257 1.232 1.00 0.00 C ATOM 30 O PRO A 35 13.895 -5.112 0.994 1.00 0.00 O ATOM 31 CB PRO A 35 16.582 -3.904 -0.262 1.00 0.00 C ATOM 32 CG PRO A 35 17.861 -4.672 -0.289 1.00 0.00 C ATOM 33 CD PRO A 35 18.437 -4.605 1.099 1.00 0.00 C ATOM 0 HA PRO A 35 15.507 -3.204 1.509 1.00 0.00 H new ATOM 0 HB2 PRO A 35 15.875 -4.287 -0.998 1.00 0.00 H new ATOM 0 HB3 PRO A 35 16.747 -2.852 -0.496 1.00 0.00 H new ATOM 0 HG2 PRO A 35 17.685 -5.706 -0.585 1.00 0.00 H new ATOM 0 HG3 PRO A 35 18.553 -4.246 -1.016 1.00 0.00 H new ATOM 0 HD2 PRO A 35 18.943 -5.533 1.365 1.00 0.00 H new ATOM 0 HD3 PRO A 35 19.172 -3.805 1.187 1.00 0.00 H new ATOM 41 N ARG A 36 15.564 -6.423 1.559 1.00 0.00 N ATOM 42 CA ARG A 36 14.664 -7.609 1.647 1.00 0.00 C ATOM 43 C ARG A 36 13.436 -7.287 2.502 1.00 0.00 C ATOM 44 O ARG A 36 12.341 -7.734 2.226 1.00 0.00 O ATOM 45 CB ARG A 36 15.507 -8.700 2.309 1.00 0.00 C ATOM 46 CG ARG A 36 14.720 -10.011 2.328 1.00 0.00 C ATOM 47 CD ARG A 36 14.687 -10.607 0.920 1.00 0.00 C ATOM 48 NE ARG A 36 13.879 -11.852 1.052 1.00 0.00 N ATOM 49 CZ ARG A 36 13.047 -12.193 0.105 1.00 0.00 C ATOM 50 NH1 ARG A 36 11.826 -11.732 0.114 1.00 0.00 N ATOM 51 NH2 ARG A 36 13.436 -12.994 -0.848 1.00 0.00 N ATOM 0 H ARG A 36 16.545 -6.606 1.769 1.00 0.00 H new ATOM 0 HA ARG A 36 14.294 -7.916 0.669 1.00 0.00 H new ATOM 0 HB2 ARG A 36 16.442 -8.833 1.765 1.00 0.00 H new ATOM 0 HB3 ARG A 36 15.769 -8.406 3.325 1.00 0.00 H new ATOM 0 HG2 ARG A 36 15.181 -10.714 3.021 1.00 0.00 H new ATOM 0 HG3 ARG A 36 13.705 -9.833 2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 36 14.235 -9.916 0.208 1.00 0.00 H new ATOM 0 HD3 ARG A 36 15.692 -10.824 0.559 1.00 0.00 H new ATOM 0 HE ARG A 36 13.976 -12.438 1.882 1.00 0.00 H new ATOM 0 HH11 ARG A 36 11.523 -11.106 0.860 1.00 0.00 H new ATOM 0 HH12 ARG A 36 11.175 -11.998 -0.625 1.00 0.00 H new ATOM 0 HH21 ARG A 36 14.390 -13.354 -0.854 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.786 -13.260 -1.588 1.00 0.00 H new ATOM 65 N ILE A 37 13.609 -6.514 3.538 1.00 0.00 N ATOM 66 CA ILE A 37 12.450 -6.165 4.410 1.00 0.00 C ATOM 67 C ILE A 37 11.538 -5.160 3.701 1.00 0.00 C ATOM 68 O ILE A 37 10.464 -4.841 4.169 1.00 0.00 O ATOM 69 CB ILE A 37 13.064 -5.541 5.666 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.540 -4.119 5.358 1.00 0.00 C ATOM 71 CG2 ILE A 37 14.252 -6.387 6.128 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.968 -3.432 6.655 1.00 0.00 C ATOM 0 H ILE A 37 14.502 -6.109 3.819 1.00 0.00 H new ATOM 0 HA ILE A 37 11.839 -7.036 4.648 1.00 0.00 H new ATOM 0 HB ILE A 37 12.312 -5.506 6.454 1.00 0.00 H new ATOM 0 HG12 ILE A 37 14.374 -4.147 4.657 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.741 -3.552 4.880 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.689 -5.943 7.022 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.913 -7.398 6.354 1.00 0.00 H new ATOM 0 HG23 ILE A 37 15.002 -6.424 5.338 1.00 0.00 H new ATOM 0 HD11 ILE A 37 14.307 -2.420 6.436 1.00 0.00 H new ATOM 0 HD12 ILE A 37 13.122 -3.391 7.341 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.781 -3.995 7.114 1.00 0.00 H new ATOM 84 N TRP A 38 11.964 -4.657 2.575 1.00 0.00 N ATOM 85 CA TRP A 38 11.128 -3.670 1.834 1.00 0.00 C ATOM 86 C TRP A 38 9.816 -4.316 1.379 1.00 0.00 C ATOM 87 O TRP A 38 8.818 -3.647 1.194 1.00 0.00 O ATOM 88 CB TRP A 38 11.974 -3.265 0.629 1.00 0.00 C ATOM 89 CG TRP A 38 11.256 -2.209 -0.149 1.00 0.00 C ATOM 90 CD1 TRP A 38 11.435 -0.877 0.002 1.00 0.00 C ATOM 91 CD2 TRP A 38 10.252 -2.372 -1.191 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.606 -0.212 -0.882 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.857 -1.089 -1.640 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.653 -3.497 -1.784 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.900 -0.929 -2.642 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.689 -3.339 -2.794 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.313 -2.057 -3.221 1.00 0.00 C ATOM 0 H TRP A 38 12.855 -4.887 2.136 1.00 0.00 H new ATOM 0 HA TRP A 38 10.858 -2.813 2.451 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.943 -2.893 0.960 1.00 0.00 H new ATOM 0 HB3 TRP A 38 12.165 -4.132 -0.003 1.00 0.00 H new ATOM 0 HD1 TRP A 38 12.114 -0.409 0.699 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.554 0.803 -0.964 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.935 -4.488 -1.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.615 0.060 -2.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.235 -4.210 -3.244 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.570 -1.942 -3.997 1.00 0.00 H new ATOM 108 N LEU A 39 9.807 -5.608 1.198 1.00 0.00 N ATOM 109 CA LEU A 39 8.555 -6.286 0.754 1.00 0.00 C ATOM 110 C LEU A 39 7.488 -6.190 1.846 1.00 0.00 C ATOM 111 O LEU A 39 6.305 -6.149 1.570 1.00 0.00 O ATOM 112 CB LEU A 39 8.950 -7.744 0.516 1.00 0.00 C ATOM 113 CG LEU A 39 7.740 -8.518 -0.014 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.510 -8.157 -1.482 1.00 0.00 C ATOM 115 CD2 LEU A 39 8.003 -10.021 0.106 1.00 0.00 C ATOM 0 H LEU A 39 10.609 -6.222 1.338 1.00 0.00 H new ATOM 0 HA LEU A 39 8.136 -5.829 -0.142 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.772 -7.798 -0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.305 -8.192 1.444 1.00 0.00 H new ATOM 0 HG LEU A 39 6.857 -8.256 0.569 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.649 -8.707 -1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.324 -7.087 -1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.393 -8.420 -2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.142 -10.572 -0.271 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.886 -10.284 -0.477 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.169 -10.279 1.152 1.00 0.00 H new ATOM 127 N HIS A 40 7.895 -6.150 3.083 1.00 0.00 N ATOM 128 CA HIS A 40 6.904 -6.052 4.192 1.00 0.00 C ATOM 129 C HIS A 40 6.112 -4.748 4.077 1.00 0.00 C ATOM 130 O HIS A 40 4.938 -4.693 4.386 1.00 0.00 O ATOM 131 CB HIS A 40 7.740 -6.061 5.473 1.00 0.00 C ATOM 132 CG HIS A 40 8.399 -7.402 5.628 1.00 0.00 C ATOM 133 ND1 HIS A 40 9.568 -7.733 4.962 1.00 0.00 N ATOM 134 CD2 HIS A 40 8.065 -8.508 6.371 1.00 0.00 C ATOM 135 CE1 HIS A 40 9.893 -8.991 5.314 1.00 0.00 C ATOM 136 NE2 HIS A 40 9.010 -9.510 6.171 1.00 0.00 N ATOM 0 H HIS A 40 8.872 -6.181 3.375 1.00 0.00 H new ATOM 0 HA HIS A 40 6.180 -6.867 4.173 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.494 -5.275 5.434 1.00 0.00 H new ATOM 0 HB3 HIS A 40 7.107 -5.853 6.335 1.00 0.00 H new ATOM 0 HD2 HIS A 40 7.200 -8.588 7.013 1.00 0.00 H new ATOM 0 HE1 HIS A 40 10.762 -9.517 4.948 1.00 0.00 H new ATOM 0 HE2 HIS A 40 9.025 -10.440 6.589 1.00 0.00 H new ATOM 144 N ASN A 41 6.746 -3.697 3.632 1.00 0.00 N ATOM 145 CA ASN A 41 6.029 -2.396 3.495 1.00 0.00 C ATOM 146 C ASN A 41 4.822 -2.555 2.568 1.00 0.00 C ATOM 147 O ASN A 41 3.766 -2.003 2.806 1.00 0.00 O ATOM 148 CB ASN A 41 7.056 -1.446 2.881 1.00 0.00 C ATOM 149 CG ASN A 41 8.126 -1.089 3.919 1.00 0.00 C ATOM 150 OD1 ASN A 41 8.943 -0.221 3.687 1.00 0.00 O ATOM 151 ND2 ASN A 41 8.162 -1.722 5.062 1.00 0.00 N ATOM 0 H ASN A 41 7.728 -3.683 3.358 1.00 0.00 H new ATOM 0 HA ASN A 41 5.650 -2.027 4.448 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.521 -1.912 2.013 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.562 -0.540 2.530 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.874 -1.486 5.753 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.478 -2.452 5.262 1.00 0.00 H new ATOM 158 N LEU A 42 4.974 -3.307 1.514 1.00 0.00 N ATOM 159 CA LEU A 42 3.839 -3.507 0.569 1.00 0.00 C ATOM 160 C LEU A 42 2.640 -4.113 1.305 1.00 0.00 C ATOM 161 O LEU A 42 1.503 -3.909 0.932 1.00 0.00 O ATOM 162 CB LEU A 42 4.368 -4.482 -0.483 1.00 0.00 C ATOM 163 CG LEU A 42 5.615 -3.895 -1.148 1.00 0.00 C ATOM 164 CD1 LEU A 42 6.056 -4.810 -2.292 1.00 0.00 C ATOM 165 CD2 LEU A 42 5.296 -2.504 -1.700 1.00 0.00 C ATOM 0 H LEU A 42 5.836 -3.793 1.265 1.00 0.00 H new ATOM 0 HA LEU A 42 3.501 -2.571 0.125 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.608 -5.439 -0.019 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.601 -4.675 -1.233 1.00 0.00 H new ATOM 0 HG LEU A 42 6.416 -3.816 -0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.944 -4.395 -2.768 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.285 -5.800 -1.898 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.254 -4.888 -3.026 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.185 -2.088 -2.173 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.495 -2.579 -2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.980 -1.853 -0.885 1.00 0.00 H new ATOM 177 N GLY A 43 2.889 -4.858 2.348 1.00 0.00 N ATOM 178 CA GLY A 43 1.768 -5.480 3.105 1.00 0.00 C ATOM 179 C GLY A 43 0.849 -4.388 3.654 1.00 0.00 C ATOM 180 O GLY A 43 -0.327 -4.605 3.872 1.00 0.00 O ATOM 0 H GLY A 43 3.821 -5.062 2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.205 -6.150 2.455 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.160 -6.084 3.923 1.00 0.00 H new ATOM 184 N GLN A 44 1.372 -3.214 3.880 1.00 0.00 N ATOM 185 CA GLN A 44 0.520 -2.113 4.417 1.00 0.00 C ATOM 186 C GLN A 44 -0.493 -1.663 3.362 1.00 0.00 C ATOM 187 O GLN A 44 -1.578 -1.217 3.681 1.00 0.00 O ATOM 188 CB GLN A 44 1.492 -0.981 4.747 1.00 0.00 C ATOM 189 CG GLN A 44 0.740 0.140 5.468 1.00 0.00 C ATOM 190 CD GLN A 44 1.672 1.338 5.660 1.00 0.00 C ATOM 191 OE1 GLN A 44 2.273 1.813 4.716 1.00 0.00 O ATOM 192 NE2 GLN A 44 1.817 1.851 6.851 1.00 0.00 N ATOM 0 H GLN A 44 2.349 -2.969 3.717 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.052 -2.425 5.291 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.302 -1.353 5.375 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.947 -0.599 3.833 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.135 0.436 4.890 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.379 -0.212 6.434 1.00 0.00 H new ATOM 0 HE21 GLN A 44 1.313 1.452 7.643 1.00 0.00 H new ATOM 0 HE22 GLN A 44 2.435 2.651 6.990 1.00 0.00 H new ATOM 201 N HIS A 45 -0.151 -1.776 2.109 1.00 0.00 N ATOM 202 CA HIS A 45 -1.099 -1.355 1.037 1.00 0.00 C ATOM 203 C HIS A 45 -2.299 -2.305 0.998 1.00 0.00 C ATOM 204 O HIS A 45 -3.437 -1.879 0.984 1.00 0.00 O ATOM 205 CB HIS A 45 -0.296 -1.442 -0.262 1.00 0.00 C ATOM 206 CG HIS A 45 0.783 -0.392 -0.253 1.00 0.00 C ATOM 207 ND1 HIS A 45 2.003 -0.591 0.377 1.00 0.00 N ATOM 208 CD2 HIS A 45 0.840 0.870 -0.789 1.00 0.00 C ATOM 209 CE1 HIS A 45 2.733 0.527 0.207 1.00 0.00 C ATOM 210 NE2 HIS A 45 2.071 1.449 -0.498 1.00 0.00 N ATOM 0 H HIS A 45 0.743 -2.141 1.780 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.493 -0.352 1.200 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.146 -2.433 -0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.953 -1.297 -1.119 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.049 1.342 -1.352 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.732 0.662 0.593 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.398 2.378 -0.765 1.00 0.00 H new ATOM 218 N ILE A 46 -2.057 -3.587 0.990 1.00 0.00 N ATOM 219 CA ILE A 46 -3.189 -4.556 0.964 1.00 0.00 C ATOM 220 C ILE A 46 -3.911 -4.538 2.312 1.00 0.00 C ATOM 221 O ILE A 46 -5.090 -4.820 2.404 1.00 0.00 O ATOM 222 CB ILE A 46 -2.543 -5.920 0.708 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.792 -6.376 1.961 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.563 -5.806 -0.460 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.392 -7.845 1.805 1.00 0.00 C ATOM 0 H ILE A 46 -1.127 -4.005 1.000 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.929 -4.317 0.201 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.317 -6.648 0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.906 -5.760 2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.421 -6.250 2.842 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.102 -6.776 -0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.098 -5.483 -1.353 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.790 -5.077 -0.217 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.857 -8.173 2.696 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.287 -8.454 1.674 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.747 -7.956 0.933 1.00 0.00 H new ATOM 237 N TYR A 47 -3.208 -4.198 3.359 1.00 0.00 N ATOM 238 CA TYR A 47 -3.842 -4.148 4.705 1.00 0.00 C ATOM 239 C TYR A 47 -4.998 -3.146 4.699 1.00 0.00 C ATOM 240 O TYR A 47 -6.084 -3.427 5.165 1.00 0.00 O ATOM 241 CB TYR A 47 -2.730 -3.681 5.644 1.00 0.00 C ATOM 242 CG TYR A 47 -3.210 -3.755 7.073 1.00 0.00 C ATOM 243 CD1 TYR A 47 -3.095 -4.953 7.789 1.00 0.00 C ATOM 244 CD2 TYR A 47 -3.769 -2.626 7.684 1.00 0.00 C ATOM 245 CE1 TYR A 47 -3.539 -5.023 9.114 1.00 0.00 C ATOM 246 CE2 TYR A 47 -4.214 -2.696 9.011 1.00 0.00 C ATOM 247 CZ TYR A 47 -4.098 -3.894 9.725 1.00 0.00 C ATOM 248 OH TYR A 47 -4.536 -3.964 11.032 1.00 0.00 O ATOM 0 H TYR A 47 -2.218 -3.952 3.338 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.255 -5.110 5.010 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.845 -4.304 5.514 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.439 -2.659 5.400 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.663 -5.824 7.318 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.857 -1.701 7.133 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.451 -5.948 9.665 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.646 -1.826 9.482 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.896 -3.094 11.304 1.00 0.00 H new ATOM 258 N GLU A 48 -4.768 -1.981 4.165 1.00 0.00 N ATOM 259 CA GLU A 48 -5.846 -0.954 4.113 1.00 0.00 C ATOM 260 C GLU A 48 -7.042 -1.506 3.337 1.00 0.00 C ATOM 261 O GLU A 48 -8.182 -1.209 3.636 1.00 0.00 O ATOM 262 CB GLU A 48 -5.225 0.232 3.373 1.00 0.00 C ATOM 263 CG GLU A 48 -5.921 1.524 3.803 1.00 0.00 C ATOM 264 CD GLU A 48 -5.510 2.663 2.868 1.00 0.00 C ATOM 265 OE1 GLU A 48 -4.498 2.520 2.202 1.00 0.00 O ATOM 266 OE2 GLU A 48 -6.214 3.658 2.834 1.00 0.00 O ATOM 0 H GLU A 48 -3.877 -1.694 3.760 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.205 -0.670 5.102 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.159 0.292 3.590 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.324 0.094 2.296 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.003 1.392 3.778 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.653 1.769 4.831 1.00 0.00 H new ATOM 273 N THR A 49 -6.786 -2.313 2.343 1.00 0.00 N ATOM 274 CA THR A 49 -7.903 -2.895 1.549 1.00 0.00 C ATOM 275 C THR A 49 -8.859 -3.650 2.475 1.00 0.00 C ATOM 276 O THR A 49 -10.056 -3.665 2.272 1.00 0.00 O ATOM 277 CB THR A 49 -7.231 -3.858 0.568 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.236 -3.160 -0.170 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.277 -4.426 -0.392 1.00 0.00 C ATOM 0 H THR A 49 -5.851 -2.594 2.047 1.00 0.00 H new ATOM 0 HA THR A 49 -8.489 -2.135 1.033 1.00 0.00 H new ATOM 0 HB THR A 49 -6.768 -4.676 1.120 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.803 -3.775 -0.798 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.796 -5.112 -1.090 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.039 -4.961 0.175 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.742 -3.611 -0.947 1.00 0.00 H new ATOM 287 N TYR A 50 -8.335 -4.273 3.495 1.00 0.00 N ATOM 288 CA TYR A 50 -9.212 -5.023 4.441 1.00 0.00 C ATOM 289 C TYR A 50 -10.061 -4.044 5.255 1.00 0.00 C ATOM 290 O TYR A 50 -11.239 -4.253 5.466 1.00 0.00 O ATOM 291 CB TYR A 50 -8.259 -5.783 5.364 1.00 0.00 C ATOM 292 CG TYR A 50 -7.534 -6.854 4.585 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.138 -8.101 4.383 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.257 -6.604 4.073 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.462 -9.097 3.666 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.580 -7.599 3.358 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.184 -8.846 3.154 1.00 0.00 C ATOM 298 OH TYR A 50 -5.517 -9.827 2.451 1.00 0.00 O ATOM 0 H TYR A 50 -7.339 -4.296 3.715 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.894 -5.694 3.919 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.540 -5.093 5.806 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.816 -6.233 6.186 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.124 -8.295 4.779 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.792 -5.642 4.229 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.927 -10.059 3.508 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.593 -7.405 2.964 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.643 -9.488 2.165 1.00 0.00 H new ATOM 308 N GLY A 51 -9.467 -2.977 5.715 1.00 0.00 N ATOM 309 CA GLY A 51 -10.235 -1.985 6.518 1.00 0.00 C ATOM 310 C GLY A 51 -9.343 -0.781 6.830 1.00 0.00 C ATOM 311 O GLY A 51 -9.725 0.351 6.614 1.00 0.00 O ATOM 0 H GLY A 51 -8.483 -2.750 5.569 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.120 -1.663 5.969 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -10.584 -2.442 7.444 1.00 0.00 H new HETATM 315 N NH2 A 52 -8.157 -0.983 7.336 1.00 0.00 N TER 318 NH2 A 52