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= -0.884 K(o=-0.88,f=-4.8!) USER MOD Single : A 41 ASN : amide:sc= -1.62 K(o=-1.6,f=-2.4!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 45 HIS : no HD1:sc= -0.502 K(o=-0.5,f=-2.7) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0092 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 19.630 -1.779 6.678 1.00 0.00 C HETATM 2 O ACE A 33 20.513 -2.555 6.367 1.00 0.00 O HETATM 3 CH3 ACE A 33 19.951 -0.358 7.143 1.00 0.00 C HETATM 0 H1 ACE A 33 19.480 0.360 6.471 1.00 0.00 H new HETATM 0 H2 ACE A 33 19.571 -0.212 8.154 1.00 0.00 H new HETATM 0 H3 ACE A 33 21.031 -0.208 7.136 1.00 0.00 H new ATOM 7 N PHE A 34 18.374 -2.127 6.627 1.00 0.00 N ATOM 8 CA PHE A 34 17.996 -3.499 6.181 1.00 0.00 C ATOM 9 C PHE A 34 16.915 -3.423 5.101 1.00 0.00 C ATOM 10 O PHE A 34 15.785 -3.804 5.327 1.00 0.00 O ATOM 11 CB PHE A 34 17.456 -4.189 7.434 1.00 0.00 C ATOM 12 CG PHE A 34 18.588 -4.435 8.402 1.00 0.00 C ATOM 13 CD1 PHE A 34 19.164 -3.362 9.094 1.00 0.00 C ATOM 14 CD2 PHE A 34 19.063 -5.737 8.609 1.00 0.00 C ATOM 15 CE1 PHE A 34 20.215 -3.591 9.992 1.00 0.00 C ATOM 16 CE2 PHE A 34 20.112 -5.965 9.507 1.00 0.00 C ATOM 17 CZ PHE A 34 20.687 -4.892 10.198 1.00 0.00 C ATOM 0 H PHE A 34 17.592 -1.521 6.875 1.00 0.00 H new ATOM 0 HA PHE A 34 18.838 -4.040 5.750 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.691 -3.569 7.902 1.00 0.00 H new ATOM 0 HB3 PHE A 34 16.981 -5.133 7.166 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.798 -2.358 8.935 1.00 0.00 H new ATOM 0 HD2 PHE A 34 18.620 -6.565 8.075 1.00 0.00 H new ATOM 0 HE1 PHE A 34 20.660 -2.764 10.525 1.00 0.00 H new ATOM 0 HE2 PHE A 34 20.478 -6.969 9.667 1.00 0.00 H new ATOM 0 HZ PHE A 34 21.496 -5.069 10.891 1.00 0.00 H new ATOM 27 N PRO A 35 17.304 -2.933 3.957 1.00 0.00 N ATOM 28 CA PRO A 35 16.325 -2.819 2.843 1.00 0.00 C ATOM 29 C PRO A 35 15.517 -4.113 2.698 1.00 0.00 C ATOM 30 O PRO A 35 14.426 -4.116 2.162 1.00 0.00 O ATOM 31 CB PRO A 35 17.193 -2.585 1.612 1.00 0.00 C ATOM 32 CG PRO A 35 18.519 -3.174 1.959 1.00 0.00 C ATOM 33 CD PRO A 35 18.682 -3.032 3.448 1.00 0.00 C ATOM 0 HA PRO A 35 15.598 -2.022 3.002 1.00 0.00 H new ATOM 0 HB2 PRO A 35 16.766 -3.064 0.731 1.00 0.00 H new ATOM 0 HB3 PRO A 35 17.280 -1.522 1.386 1.00 0.00 H new ATOM 0 HG2 PRO A 35 18.566 -4.222 1.663 1.00 0.00 H new ATOM 0 HG3 PRO A 35 19.321 -2.658 1.431 1.00 0.00 H new ATOM 0 HD2 PRO A 35 19.203 -3.889 3.875 1.00 0.00 H new ATOM 0 HD3 PRO A 35 19.264 -2.146 3.702 1.00 0.00 H new ATOM 41 N ARG A 36 16.043 -5.212 3.165 1.00 0.00 N ATOM 42 CA ARG A 36 15.303 -6.502 3.045 1.00 0.00 C ATOM 43 C ARG A 36 13.907 -6.386 3.662 1.00 0.00 C ATOM 44 O ARG A 36 12.971 -7.027 3.224 1.00 0.00 O ATOM 45 CB ARG A 36 16.148 -7.514 3.821 1.00 0.00 C ATOM 46 CG ARG A 36 17.510 -7.669 3.142 1.00 0.00 C ATOM 47 CD ARG A 36 18.301 -8.780 3.834 1.00 0.00 C ATOM 48 NE ARG A 36 18.385 -8.356 5.261 1.00 0.00 N ATOM 49 CZ ARG A 36 19.453 -7.745 5.698 1.00 0.00 C ATOM 50 NH1 ARG A 36 19.688 -6.511 5.346 1.00 0.00 N ATOM 51 NH2 ARG A 36 20.281 -8.368 6.490 1.00 0.00 N ATOM 0 H ARG A 36 16.952 -5.273 3.624 1.00 0.00 H new ATOM 0 HA ARG A 36 15.160 -6.795 2.005 1.00 0.00 H new ATOM 0 HB2 ARG A 36 16.279 -7.181 4.851 1.00 0.00 H new ATOM 0 HB3 ARG A 36 15.637 -8.476 3.860 1.00 0.00 H new ATOM 0 HG2 ARG A 36 17.377 -7.906 2.086 1.00 0.00 H new ATOM 0 HG3 ARG A 36 18.062 -6.730 3.191 1.00 0.00 H new ATOM 0 HD2 ARG A 36 17.799 -9.743 3.736 1.00 0.00 H new ATOM 0 HD3 ARG A 36 19.293 -8.892 3.395 1.00 0.00 H new ATOM 0 HE ARG A 36 17.609 -8.543 5.895 1.00 0.00 H new ATOM 0 HH11 ARG A 36 19.038 -6.024 4.730 1.00 0.00 H new ATOM 0 HH12 ARG A 36 20.522 -6.033 5.687 1.00 0.00 H new ATOM 0 HH21 ARG A 36 20.094 -9.332 6.767 1.00 0.00 H new ATOM 0 HH22 ARG A 36 21.116 -7.892 6.832 1.00 0.00 H new ATOM 65 N ILE A 37 13.756 -5.580 4.676 1.00 0.00 N ATOM 66 CA ILE A 37 12.415 -5.437 5.317 1.00 0.00 C ATOM 67 C ILE A 37 11.513 -4.529 4.475 1.00 0.00 C ATOM 68 O ILE A 37 10.360 -4.315 4.795 1.00 0.00 O ATOM 69 CB ILE A 37 12.686 -4.811 6.689 1.00 0.00 C ATOM 70 CG1 ILE A 37 12.976 -3.315 6.529 1.00 0.00 C ATOM 71 CG2 ILE A 37 13.891 -5.498 7.334 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.026 -2.653 7.907 1.00 0.00 C ATOM 0 H ILE A 37 14.499 -5.015 5.089 1.00 0.00 H new ATOM 0 HA ILE A 37 11.901 -6.394 5.405 1.00 0.00 H new ATOM 0 HB ILE A 37 11.809 -4.941 7.323 1.00 0.00 H new ATOM 0 HG12 ILE A 37 13.924 -3.171 6.010 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.204 -2.848 5.917 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.084 -5.053 8.310 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.682 -6.561 7.455 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.766 -5.370 6.697 1.00 0.00 H new ATOM 0 HD11 ILE A 37 13.232 -1.589 7.792 1.00 0.00 H new ATOM 0 HD12 ILE A 37 12.067 -2.785 8.409 1.00 0.00 H new ATOM 0 HD13 ILE A 37 13.814 -3.113 8.503 1.00 0.00 H new ATOM 84 N TRP A 38 12.028 -3.990 3.406 1.00 0.00 N ATOM 85 CA TRP A 38 11.201 -3.092 2.549 1.00 0.00 C ATOM 86 C TRP A 38 10.030 -3.867 1.935 1.00 0.00 C ATOM 87 O TRP A 38 8.962 -3.328 1.719 1.00 0.00 O ATOM 88 CB TRP A 38 12.154 -2.607 1.458 1.00 0.00 C ATOM 89 CG TRP A 38 11.467 -1.585 0.612 1.00 0.00 C ATOM 90 CD1 TRP A 38 11.627 -0.246 0.727 1.00 0.00 C ATOM 91 CD2 TRP A 38 10.517 -1.791 -0.473 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.838 0.381 -0.219 1.00 0.00 N ATOM 93 CE2 TRP A 38 10.134 -0.528 -0.983 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.955 -2.940 -1.060 1.00 0.00 C ATOM 95 CZ2 TRP A 38 9.227 -0.408 -2.037 1.00 0.00 C ATOM 96 CZ3 TRP A 38 9.042 -2.824 -2.120 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.679 -1.560 -2.608 1.00 0.00 C ATOM 0 H TRP A 38 12.986 -4.132 3.087 1.00 0.00 H new ATOM 0 HA TRP A 38 10.768 -2.266 3.114 1.00 0.00 H new ATOM 0 HB2 TRP A 38 13.050 -2.179 1.907 1.00 0.00 H new ATOM 0 HB3 TRP A 38 12.476 -3.447 0.842 1.00 0.00 H new ATOM 0 HD1 TRP A 38 12.267 0.251 1.441 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.783 1.393 -0.338 1.00 0.00 H new ATOM 0 HE3 TRP A 38 10.228 -3.918 -0.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.951 0.568 -2.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.617 -3.713 -2.562 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.977 -1.477 -3.424 1.00 0.00 H new ATOM 108 N LEU A 39 10.223 -5.124 1.646 1.00 0.00 N ATOM 109 CA LEU A 39 9.122 -5.930 1.039 1.00 0.00 C ATOM 110 C LEU A 39 7.903 -5.959 1.964 1.00 0.00 C ATOM 111 O LEU A 39 6.775 -6.034 1.518 1.00 0.00 O ATOM 112 CB LEU A 39 9.704 -7.333 0.874 1.00 0.00 C ATOM 113 CG LEU A 39 8.684 -8.229 0.166 1.00 0.00 C ATOM 114 CD1 LEU A 39 8.611 -7.848 -1.313 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.114 -9.692 0.295 1.00 0.00 C ATOM 0 H LEU A 39 11.095 -5.630 1.803 1.00 0.00 H new ATOM 0 HA LEU A 39 8.784 -5.512 0.091 1.00 0.00 H new ATOM 0 HB2 LEU A 39 10.628 -7.289 0.297 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.956 -7.751 1.849 1.00 0.00 H new ATOM 0 HG LEU A 39 7.704 -8.096 0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.885 -8.486 -1.818 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.305 -6.806 -1.406 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.591 -7.981 -1.772 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.388 -10.330 -0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 39 10.094 -9.825 -0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.166 -9.964 1.349 1.00 0.00 H new ATOM 127 N HIS A 40 8.119 -5.906 3.248 1.00 0.00 N ATOM 128 CA HIS A 40 6.971 -5.937 4.203 1.00 0.00 C ATOM 129 C HIS A 40 6.072 -4.714 3.999 1.00 0.00 C ATOM 130 O HIS A 40 4.885 -4.755 4.255 1.00 0.00 O ATOM 131 CB HIS A 40 7.611 -5.907 5.591 1.00 0.00 C ATOM 132 CG HIS A 40 8.398 -7.170 5.802 1.00 0.00 C ATOM 133 ND1 HIS A 40 9.695 -7.318 5.336 1.00 0.00 N ATOM 134 CD2 HIS A 40 8.086 -8.352 6.424 1.00 0.00 C ATOM 135 CE1 HIS A 40 10.112 -8.549 5.683 1.00 0.00 C ATOM 136 NE2 HIS A 40 9.170 -9.222 6.348 1.00 0.00 N ATOM 0 H HIS A 40 9.041 -5.842 3.680 1.00 0.00 H new ATOM 0 HA HIS A 40 6.342 -6.816 4.061 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.263 -5.039 5.685 1.00 0.00 H new ATOM 0 HB3 HIS A 40 6.841 -5.812 6.357 1.00 0.00 H new ATOM 0 HD2 HIS A 40 7.143 -8.574 6.900 1.00 0.00 H new ATOM 0 HE1 HIS A 40 11.090 -8.945 5.452 1.00 0.00 H new ATOM 0 HE2 HIS A 40 9.231 -10.170 6.720 1.00 0.00 H new ATOM 144 N ASN A 41 6.627 -3.625 3.543 1.00 0.00 N ATOM 145 CA ASN A 41 5.802 -2.401 3.326 1.00 0.00 C ATOM 146 C ASN A 41 4.623 -2.714 2.402 1.00 0.00 C ATOM 147 O ASN A 41 3.511 -2.277 2.625 1.00 0.00 O ATOM 148 CB ASN A 41 6.750 -1.404 2.664 1.00 0.00 C ATOM 149 CG ASN A 41 7.841 -1.005 3.660 1.00 0.00 C ATOM 150 OD1 ASN A 41 9.007 -0.965 3.319 1.00 0.00 O ATOM 151 ND2 ASN A 41 7.511 -0.707 4.888 1.00 0.00 N ATOM 0 H ASN A 41 7.616 -3.529 3.311 1.00 0.00 H new ATOM 0 HA ASN A 41 5.382 -2.014 4.254 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.198 -1.846 1.774 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.199 -0.522 2.338 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.231 -0.441 5.559 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.533 -0.740 5.176 1.00 0.00 H new ATOM 158 N LEU A 42 4.859 -3.467 1.364 1.00 0.00 N ATOM 159 CA LEU A 42 3.757 -3.811 0.420 1.00 0.00 C ATOM 160 C LEU A 42 2.564 -4.393 1.183 1.00 0.00 C ATOM 161 O LEU A 42 1.422 -4.168 0.835 1.00 0.00 O ATOM 162 CB LEU A 42 4.351 -4.862 -0.518 1.00 0.00 C ATOM 163 CG LEU A 42 5.576 -4.284 -1.230 1.00 0.00 C ATOM 164 CD1 LEU A 42 6.034 -5.256 -2.319 1.00 0.00 C ATOM 165 CD2 LEU A 42 5.212 -2.941 -1.864 1.00 0.00 C ATOM 0 H LEU A 42 5.770 -3.860 1.127 1.00 0.00 H new ATOM 0 HA LEU A 42 3.393 -2.937 -0.121 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.632 -5.750 0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.606 -5.173 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 42 6.381 -4.137 -0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.907 -4.847 -2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.293 -6.213 -1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.229 -5.401 -3.039 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.085 -2.530 -2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.408 -3.085 -2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.884 -2.249 -1.088 1.00 0.00 H new ATOM 177 N GLY A 43 2.821 -5.145 2.219 1.00 0.00 N ATOM 178 CA GLY A 43 1.705 -5.749 3.000 1.00 0.00 C ATOM 179 C GLY A 43 0.830 -4.644 3.596 1.00 0.00 C ATOM 180 O GLY A 43 -0.318 -4.860 3.931 1.00 0.00 O ATOM 0 H GLY A 43 3.757 -5.367 2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.105 -6.392 2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.105 -6.378 3.796 1.00 0.00 H new ATOM 184 N GLN A 44 1.359 -3.458 3.735 1.00 0.00 N ATOM 185 CA GLN A 44 0.548 -2.349 4.313 1.00 0.00 C ATOM 186 C GLN A 44 -0.455 -1.828 3.281 1.00 0.00 C ATOM 187 O GLN A 44 -1.490 -1.292 3.623 1.00 0.00 O ATOM 188 CB GLN A 44 1.557 -1.260 4.676 1.00 0.00 C ATOM 189 CG GLN A 44 0.822 -0.087 5.325 1.00 0.00 C ATOM 190 CD GLN A 44 1.808 1.051 5.596 1.00 0.00 C ATOM 191 OE1 GLN A 44 3.002 0.890 5.426 1.00 0.00 O ATOM 192 NE2 GLN A 44 1.358 2.202 6.013 1.00 0.00 N ATOM 0 H GLN A 44 2.314 -3.210 3.474 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.029 -2.674 5.179 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.308 -1.657 5.359 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.084 -0.924 3.783 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.022 0.260 4.671 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.356 -0.408 6.257 1.00 0.00 H new ATOM 0 HE21 GLN A 44 0.357 2.337 6.155 1.00 0.00 H new ATOM 0 HE22 GLN A 44 2.007 2.967 6.197 1.00 0.00 H new ATOM 201 N HIS A 45 -0.160 -1.982 2.019 1.00 0.00 N ATOM 202 CA HIS A 45 -1.101 -1.496 0.970 1.00 0.00 C ATOM 203 C HIS A 45 -2.349 -2.380 0.934 1.00 0.00 C ATOM 204 O HIS A 45 -3.462 -1.896 0.880 1.00 0.00 O ATOM 205 CB HIS A 45 -0.325 -1.607 -0.343 1.00 0.00 C ATOM 206 CG HIS A 45 0.800 -0.610 -0.348 1.00 0.00 C ATOM 207 ND1 HIS A 45 2.033 -0.883 0.225 1.00 0.00 N ATOM 208 CD2 HIS A 45 0.896 0.664 -0.851 1.00 0.00 C ATOM 209 CE1 HIS A 45 2.810 0.201 0.052 1.00 0.00 C ATOM 210 NE2 HIS A 45 2.166 1.174 -0.598 1.00 0.00 N ATOM 0 H HIS A 45 0.691 -2.423 1.669 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.438 -0.476 1.156 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.069 -2.616 -0.460 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.990 -1.425 -1.187 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.106 1.191 -1.365 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.831 0.276 0.397 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.527 2.093 -0.854 1.00 0.00 H new ATOM 218 N ILE A 46 -2.175 -3.673 0.968 1.00 0.00 N ATOM 219 CA ILE A 46 -3.355 -4.584 0.940 1.00 0.00 C ATOM 220 C ILE A 46 -4.057 -4.573 2.300 1.00 0.00 C ATOM 221 O ILE A 46 -5.237 -4.843 2.405 1.00 0.00 O ATOM 222 CB ILE A 46 -2.778 -5.968 0.641 1.00 0.00 C ATOM 223 CG1 ILE A 46 -2.055 -6.501 1.880 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.789 -5.866 -0.522 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.678 -7.967 1.657 1.00 0.00 C ATOM 0 H ILE A 46 -1.268 -4.138 1.014 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.095 -4.285 0.198 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.587 -6.648 0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.160 -5.910 2.075 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.696 -6.408 2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.377 -6.852 -0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.304 -5.488 -1.405 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.981 -5.185 -0.254 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.163 -8.348 2.539 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.581 -8.552 1.483 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.021 -8.046 0.791 1.00 0.00 H new ATOM 237 N TYR A 47 -3.336 -4.263 3.343 1.00 0.00 N ATOM 238 CA TYR A 47 -3.955 -4.232 4.699 1.00 0.00 C ATOM 239 C TYR A 47 -5.021 -3.138 4.767 1.00 0.00 C ATOM 240 O TYR A 47 -6.105 -3.340 5.277 1.00 0.00 O ATOM 241 CB TYR A 47 -2.801 -3.920 5.652 1.00 0.00 C ATOM 242 CG TYR A 47 -3.283 -4.026 7.078 1.00 0.00 C ATOM 243 CD1 TYR A 47 -3.276 -5.266 7.727 1.00 0.00 C ATOM 244 CD2 TYR A 47 -3.740 -2.886 7.752 1.00 0.00 C ATOM 245 CE1 TYR A 47 -3.725 -5.368 9.049 1.00 0.00 C ATOM 246 CE2 TYR A 47 -4.190 -2.988 9.074 1.00 0.00 C ATOM 247 CZ TYR A 47 -4.182 -4.229 9.722 1.00 0.00 C ATOM 248 OH TYR A 47 -4.625 -4.329 11.025 1.00 0.00 O ATOM 0 H TYR A 47 -2.343 -4.030 3.315 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.449 -5.170 4.951 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.978 -4.614 5.483 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.418 -2.918 5.460 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.924 -6.145 7.207 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.745 -1.929 7.252 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.719 -6.325 9.549 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.543 -2.110 9.594 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.906 -3.446 11.344 1.00 0.00 H new ATOM 258 N GLU A 48 -4.718 -1.980 4.253 1.00 0.00 N ATOM 259 CA GLU A 48 -5.706 -0.864 4.278 1.00 0.00 C ATOM 260 C GLU A 48 -6.962 -1.259 3.502 1.00 0.00 C ATOM 261 O GLU A 48 -8.063 -0.872 3.843 1.00 0.00 O ATOM 262 CB GLU A 48 -4.999 0.306 3.593 1.00 0.00 C ATOM 263 CG GLU A 48 -5.555 1.626 4.132 1.00 0.00 C ATOM 264 CD GLU A 48 -5.053 2.784 3.267 1.00 0.00 C ATOM 265 OE1 GLU A 48 -4.083 2.587 2.553 1.00 0.00 O ATOM 266 OE2 GLU A 48 -5.647 3.847 3.333 1.00 0.00 O ATOM 0 H GLU A 48 -3.825 -1.756 3.814 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.022 -0.612 5.290 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.925 0.251 3.773 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.145 0.251 2.514 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.645 1.602 4.129 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.242 1.769 5.166 1.00 0.00 H new ATOM 273 N THR A 49 -6.807 -2.031 2.461 1.00 0.00 N ATOM 274 CA THR A 49 -7.993 -2.455 1.666 1.00 0.00 C ATOM 275 C THR A 49 -8.996 -3.167 2.573 1.00 0.00 C ATOM 276 O THR A 49 -10.195 -3.052 2.405 1.00 0.00 O ATOM 277 CB THR A 49 -7.442 -3.415 0.612 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.382 -2.784 -0.093 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.553 -3.793 -0.369 1.00 0.00 C ATOM 0 H THR A 49 -5.911 -2.386 2.127 1.00 0.00 H new ATOM 0 HA THR A 49 -8.514 -1.613 1.211 1.00 0.00 H new ATOM 0 HB THR A 49 -7.070 -4.315 1.101 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.026 -3.399 -0.768 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.158 -4.478 -1.120 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.366 -4.277 0.171 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.927 -2.894 -0.859 1.00 0.00 H new ATOM 287 N TYR A 50 -8.515 -3.901 3.539 1.00 0.00 N ATOM 288 CA TYR A 50 -9.442 -4.617 4.464 1.00 0.00 C ATOM 289 C TYR A 50 -10.159 -3.609 5.365 1.00 0.00 C ATOM 290 O TYR A 50 -11.350 -3.699 5.590 1.00 0.00 O ATOM 291 CB TYR A 50 -8.550 -5.532 5.304 1.00 0.00 C ATOM 292 CG TYR A 50 -7.921 -6.585 4.423 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.641 -7.735 4.082 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.615 -6.411 3.953 1.00 0.00 C ATOM 295 CE1 TYR A 50 -8.055 -8.713 3.269 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.028 -7.388 3.140 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.748 -8.538 2.799 1.00 0.00 C ATOM 298 OH TYR A 50 -6.168 -9.502 1.998 1.00 0.00 O ATOM 0 H TYR A 50 -7.522 -4.036 3.728 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.206 -5.178 3.926 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.774 -4.946 5.796 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.138 -6.006 6.090 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.649 -7.869 4.446 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.060 -5.523 4.217 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.610 -9.601 3.005 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.020 -7.254 2.776 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.259 -9.225 1.758 1.00 0.00 H new ATOM 308 N GLY A 51 -9.440 -2.652 5.886 1.00 0.00 N ATOM 309 CA GLY A 51 -10.080 -1.640 6.775 1.00 0.00 C ATOM 310 C GLY A 51 -10.513 -0.432 5.943 1.00 0.00 C ATOM 311 O GLY A 51 -11.651 -0.337 5.527 1.00 0.00 O ATOM 0 H GLY A 51 -8.439 -2.527 5.735 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -10.943 -2.076 7.279 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -9.381 -1.329 7.552 1.00 0.00 H new HETATM 315 N NH2 A 52 -9.645 0.507 5.682 1.00 0.00 N TER 318 NH2 A 52