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= -11.8! C(o=-12!,f=-20!) USER MOD Single : A 41 ASN : amide:sc= -6.08! C(o=-6.1!,f=-6!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) 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 3.248 -1.369 12.948 1.00 0.00 C HETATM 2 O ACE A 33 4.242 -1.073 12.315 1.00 0.00 O HETATM 3 CH3 ACE A 33 3.350 -2.063 14.307 1.00 0.00 C HETATM 0 H1 ACE A 33 2.883 -1.440 15.070 1.00 0.00 H new HETATM 0 H2 ACE A 33 2.841 -3.026 14.263 1.00 0.00 H new HETATM 0 H3 ACE A 33 4.399 -2.218 14.558 1.00 0.00 H new ATOM 7 N PHE A 34 2.054 -1.107 12.493 1.00 0.00 N ATOM 8 CA PHE A 34 1.890 -0.433 11.173 1.00 0.00 C ATOM 9 C PHE A 34 2.719 0.853 11.128 1.00 0.00 C ATOM 10 O PHE A 34 3.366 1.139 10.140 1.00 0.00 O ATOM 11 CB PHE A 34 0.396 -0.124 11.069 1.00 0.00 C ATOM 12 CG PHE A 34 -0.349 -1.361 10.616 1.00 0.00 C ATOM 13 CD1 PHE A 34 0.211 -2.632 10.811 1.00 0.00 C ATOM 14 CD2 PHE A 34 -1.599 -1.237 10.000 1.00 0.00 C ATOM 15 CE1 PHE A 34 -0.480 -3.774 10.388 1.00 0.00 C ATOM 16 CE2 PHE A 34 -2.291 -2.380 9.578 1.00 0.00 C ATOM 17 CZ PHE A 34 -1.730 -3.647 9.772 1.00 0.00 C ATOM 0 H PHE A 34 1.185 -1.330 12.978 1.00 0.00 H new ATOM 0 HA PHE A 34 2.232 -1.054 10.345 1.00 0.00 H new ATOM 0 HB2 PHE A 34 0.015 0.209 12.035 1.00 0.00 H new ATOM 0 HB3 PHE A 34 0.231 0.691 10.364 1.00 0.00 H new ATOM 0 HD1 PHE A 34 1.175 -2.730 11.287 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -2.031 -0.259 9.850 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -0.048 -4.753 10.537 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -3.256 -2.283 9.104 1.00 0.00 H new ATOM 0 HZ PHE A 34 -2.262 -4.528 9.446 1.00 0.00 H new ATOM 27 N PRO A 35 2.686 1.586 12.209 1.00 0.00 N ATOM 28 CA PRO A 35 3.481 2.841 12.228 1.00 0.00 C ATOM 29 C PRO A 35 4.961 2.532 12.473 1.00 0.00 C ATOM 30 O PRO A 35 5.760 3.422 12.693 1.00 0.00 O ATOM 31 CB PRO A 35 2.891 3.643 13.382 1.00 0.00 C ATOM 32 CG PRO A 35 2.282 2.625 14.285 1.00 0.00 C ATOM 33 CD PRO A 35 1.858 1.466 13.421 1.00 0.00 C ATOM 0 HA PRO A 35 3.435 3.384 11.284 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.660 4.218 13.897 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.145 4.354 13.028 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.999 2.301 15.040 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.427 3.043 14.816 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.027 0.514 13.924 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.796 1.517 13.182 1.00 0.00 H new ATOM 41 N ARG A 36 5.339 1.281 12.430 1.00 0.00 N ATOM 42 CA ARG A 36 6.768 0.929 12.652 1.00 0.00 C ATOM 43 C ARG A 36 7.624 1.466 11.501 1.00 0.00 C ATOM 44 O ARG A 36 8.710 1.968 11.708 1.00 0.00 O ATOM 45 CB ARG A 36 6.802 -0.598 12.685 1.00 0.00 C ATOM 46 CG ARG A 36 8.219 -1.064 13.019 1.00 0.00 C ATOM 47 CD ARG A 36 8.225 -2.580 13.218 1.00 0.00 C ATOM 48 NE ARG A 36 7.874 -3.142 11.883 1.00 0.00 N ATOM 49 CZ ARG A 36 6.978 -4.086 11.787 1.00 0.00 C ATOM 50 NH1 ARG A 36 7.155 -5.219 12.409 1.00 0.00 N ATOM 51 NH2 ARG A 36 5.904 -3.897 11.068 1.00 0.00 N ATOM 0 H ARG A 36 4.719 0.491 12.251 1.00 0.00 H new ATOM 0 HA ARG A 36 7.164 1.360 13.571 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.099 -0.973 13.429 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.492 -1.001 11.721 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.902 -0.790 12.215 1.00 0.00 H new ATOM 0 HG3 ARG A 36 8.573 -0.567 13.922 1.00 0.00 H new ATOM 0 HD2 ARG A 36 9.202 -2.931 13.550 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.503 -2.882 13.976 1.00 0.00 H new ATOM 0 HE ARG A 36 8.334 -2.789 11.044 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.994 -5.367 12.970 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.455 -5.957 12.334 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.765 -3.011 10.581 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.204 -4.635 10.993 1.00 0.00 H new ATOM 65 N ILE A 37 7.142 1.371 10.290 1.00 0.00 N ATOM 66 CA ILE A 37 7.931 1.886 9.135 1.00 0.00 C ATOM 67 C ILE A 37 7.120 2.927 8.355 1.00 0.00 C ATOM 68 O ILE A 37 5.972 2.715 8.015 1.00 0.00 O ATOM 69 CB ILE A 37 8.254 0.653 8.287 1.00 0.00 C ATOM 70 CG1 ILE A 37 9.273 1.029 7.198 1.00 0.00 C ATOM 71 CG2 ILE A 37 6.971 0.106 7.659 1.00 0.00 C ATOM 72 CD1 ILE A 37 8.556 1.568 5.958 1.00 0.00 C ATOM 0 H ILE A 37 6.239 0.960 10.052 1.00 0.00 H new ATOM 0 HA ILE A 37 8.844 2.394 9.445 1.00 0.00 H new ATOM 0 HB ILE A 37 8.688 -0.122 8.919 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.964 1.780 7.581 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.868 0.156 6.931 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.206 -0.771 7.056 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.270 -0.172 8.446 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.521 0.871 7.026 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.292 1.829 5.197 1.00 0.00 H new ATOM 0 HD12 ILE A 37 7.884 0.805 5.566 1.00 0.00 H new ATOM 0 HD13 ILE A 37 7.981 2.454 6.227 1.00 0.00 H new ATOM 84 N TRP A 38 7.709 4.069 8.099 1.00 0.00 N ATOM 85 CA TRP A 38 6.988 5.158 7.372 1.00 0.00 C ATOM 86 C TRP A 38 6.372 4.656 6.059 1.00 0.00 C ATOM 87 O TRP A 38 5.215 4.904 5.782 1.00 0.00 O ATOM 88 CB TRP A 38 8.050 6.233 7.109 1.00 0.00 C ATOM 89 CG TRP A 38 9.076 5.720 6.148 1.00 0.00 C ATOM 90 CD1 TRP A 38 10.258 5.161 6.499 1.00 0.00 C ATOM 91 CD2 TRP A 38 9.036 5.711 4.690 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.944 4.807 5.351 1.00 0.00 N ATOM 93 CE2 TRP A 38 10.232 5.123 4.211 1.00 0.00 C ATOM 94 CE3 TRP A 38 8.087 6.147 3.749 1.00 0.00 C ATOM 95 CZ2 TRP A 38 10.476 4.975 2.846 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.331 5.999 2.374 1.00 0.00 C ATOM 97 CH2 TRP A 38 9.522 5.415 1.924 1.00 0.00 C ATOM 0 H TRP A 38 8.667 4.295 8.365 1.00 0.00 H new ATOM 0 HA TRP A 38 6.152 5.542 7.957 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.579 7.129 6.705 1.00 0.00 H new ATOM 0 HB3 TRP A 38 8.529 6.519 8.046 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.608 5.015 7.510 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.864 4.366 5.347 1.00 0.00 H new ATOM 0 HE3 TRP A 38 7.165 6.598 4.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.396 4.524 2.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.596 6.338 1.659 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.703 5.305 0.865 1.00 0.00 H new ATOM 108 N LEU A 39 7.118 3.961 5.244 1.00 0.00 N ATOM 109 CA LEU A 39 6.537 3.471 3.960 1.00 0.00 C ATOM 110 C LEU A 39 5.190 2.805 4.232 1.00 0.00 C ATOM 111 O LEU A 39 4.305 2.805 3.400 1.00 0.00 O ATOM 112 CB LEU A 39 7.538 2.455 3.413 1.00 0.00 C ATOM 113 CG LEU A 39 7.282 2.246 1.921 1.00 0.00 C ATOM 114 CD1 LEU A 39 8.588 1.847 1.231 1.00 0.00 C ATOM 115 CD2 LEU A 39 6.247 1.134 1.736 1.00 0.00 C ATOM 0 H LEU A 39 8.094 3.713 5.408 1.00 0.00 H new ATOM 0 HA LEU A 39 6.367 4.279 3.248 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.557 2.809 3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.442 1.509 3.946 1.00 0.00 H new ATOM 0 HG LEU A 39 6.907 3.170 1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.406 1.698 0.167 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.327 2.637 1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.963 0.922 1.668 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.062 0.982 0.673 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.624 0.210 2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.317 1.417 2.229 1.00 0.00 H new ATOM 127 N HIS A 40 5.025 2.244 5.397 1.00 0.00 N ATOM 128 CA HIS A 40 3.731 1.586 5.721 1.00 0.00 C ATOM 129 C HIS A 40 2.602 2.617 5.695 1.00 0.00 C ATOM 130 O HIS A 40 1.460 2.293 5.443 1.00 0.00 O ATOM 131 CB HIS A 40 3.901 1.021 7.129 1.00 0.00 C ATOM 132 CG HIS A 40 2.657 0.258 7.491 1.00 0.00 C ATOM 133 ND1 HIS A 40 2.328 -0.943 6.882 1.00 0.00 N ATOM 134 CD2 HIS A 40 1.642 0.518 8.379 1.00 0.00 C ATOM 135 CE1 HIS A 40 1.160 -1.356 7.405 1.00 0.00 C ATOM 136 NE2 HIS A 40 0.698 -0.502 8.322 1.00 0.00 N ATOM 0 H HIS A 40 5.728 2.213 6.136 1.00 0.00 H new ATOM 0 HA HIS A 40 3.477 0.806 5.003 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.772 0.367 7.172 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.072 1.827 7.842 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.585 1.383 9.023 1.00 0.00 H new ATOM 0 HE1 HIS A 40 0.657 -2.268 7.118 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.162 -0.581 8.864 1.00 0.00 H new ATOM 144 N ASN A 41 2.915 3.856 5.952 1.00 0.00 N ATOM 145 CA ASN A 41 1.858 4.907 5.936 1.00 0.00 C ATOM 146 C ASN A 41 1.365 5.112 4.503 1.00 0.00 C ATOM 147 O ASN A 41 0.225 5.461 4.268 1.00 0.00 O ATOM 148 CB ASN A 41 2.536 6.178 6.458 1.00 0.00 C ATOM 149 CG ASN A 41 3.450 5.837 7.638 1.00 0.00 C ATOM 150 OD1 ASN A 41 4.365 6.577 7.946 1.00 0.00 O ATOM 151 ND2 ASN A 41 3.241 4.744 8.321 1.00 0.00 N ATOM 0 H ASN A 41 3.854 4.187 6.172 1.00 0.00 H new ATOM 0 HA ASN A 41 0.995 4.638 6.545 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.116 6.644 5.661 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.782 6.901 6.769 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.844 4.513 9.110 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.475 4.121 8.065 1.00 0.00 H new ATOM 158 N LEU A 42 2.222 4.891 3.544 1.00 0.00 N ATOM 159 CA LEU A 42 1.814 5.063 2.121 1.00 0.00 C ATOM 160 C LEU A 42 0.845 3.950 1.717 1.00 0.00 C ATOM 161 O LEU A 42 -0.022 4.137 0.887 1.00 0.00 O ATOM 162 CB LEU A 42 3.113 4.962 1.320 1.00 0.00 C ATOM 163 CG LEU A 42 3.908 6.260 1.470 1.00 0.00 C ATOM 164 CD1 LEU A 42 4.630 6.265 2.820 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.937 6.363 0.342 1.00 0.00 C ATOM 0 H LEU A 42 3.189 4.598 3.685 1.00 0.00 H new ATOM 0 HA LEU A 42 1.304 6.010 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.705 4.118 1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.891 4.779 0.269 1.00 0.00 H new ATOM 0 HG LEU A 42 3.227 7.109 1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.196 7.190 2.926 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.898 6.193 3.624 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.310 5.415 2.872 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.503 7.288 0.449 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.618 5.513 0.392 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.424 6.361 -0.620 1.00 0.00 H new ATOM 177 N GLY A 43 0.986 2.793 2.302 1.00 0.00 N ATOM 178 CA GLY A 43 0.073 1.666 1.957 1.00 0.00 C ATOM 179 C GLY A 43 -1.376 2.098 2.188 1.00 0.00 C ATOM 180 O GLY A 43 -2.267 1.737 1.446 1.00 0.00 O ATOM 0 H GLY A 43 1.694 2.579 3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.215 1.373 0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.306 0.794 2.568 1.00 0.00 H new ATOM 184 N GLN A 44 -1.618 2.871 3.213 1.00 0.00 N ATOM 185 CA GLN A 44 -3.010 3.327 3.489 1.00 0.00 C ATOM 186 C GLN A 44 -3.630 3.924 2.224 1.00 0.00 C ATOM 187 O GLN A 44 -4.797 3.734 1.944 1.00 0.00 O ATOM 188 CB GLN A 44 -2.869 4.398 4.573 1.00 0.00 C ATOM 189 CG GLN A 44 -2.361 3.753 5.864 1.00 0.00 C ATOM 190 CD GLN A 44 -2.269 4.814 6.962 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.356 5.995 6.690 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.094 4.440 8.200 1.00 0.00 N ATOM 0 H GLN A 44 -0.913 3.206 3.870 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.657 2.509 3.806 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.177 5.174 4.245 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.830 4.881 4.749 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.034 2.953 6.172 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.383 3.301 5.697 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.021 3.448 8.428 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.030 5.139 8.940 1.00 0.00 H new ATOM 201 N HIS A 45 -2.858 4.642 1.456 1.00 0.00 N ATOM 202 CA HIS A 45 -3.407 5.246 0.210 1.00 0.00 C ATOM 203 C HIS A 45 -3.938 4.148 -0.716 1.00 0.00 C ATOM 204 O HIS A 45 -4.935 4.319 -1.389 1.00 0.00 O ATOM 205 CB HIS A 45 -2.229 5.972 -0.437 1.00 0.00 C ATOM 206 CG HIS A 45 -2.707 6.712 -1.655 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.576 7.788 -1.572 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.446 6.542 -2.993 1.00 0.00 C ATOM 209 CE1 HIS A 45 -3.807 8.221 -2.825 1.00 0.00 C ATOM 210 NE2 HIS A 45 -3.143 7.497 -3.730 1.00 0.00 N ATOM 0 H HIS A 45 -1.873 4.836 1.637 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.237 5.923 0.411 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.782 6.668 0.273 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.454 5.257 -0.713 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.799 5.784 -3.410 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.451 9.053 -3.069 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.146 7.617 -4.743 1.00 0.00 H new ATOM 218 N ILE A 46 -3.280 3.021 -0.755 1.00 0.00 N ATOM 219 CA ILE A 46 -3.753 1.916 -1.636 1.00 0.00 C ATOM 220 C ILE A 46 -5.114 1.409 -1.154 1.00 0.00 C ATOM 221 O ILE A 46 -5.983 1.094 -1.942 1.00 0.00 O ATOM 222 CB ILE A 46 -2.694 0.820 -1.506 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.329 1.373 -1.922 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.064 -0.354 -2.413 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.464 2.136 -3.241 1.00 0.00 C ATOM 0 H ILE A 46 -2.438 2.818 -0.216 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.879 2.236 -2.670 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.648 0.482 -0.471 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.941 2.033 -1.146 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.614 0.558 -2.033 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.310 -1.136 -2.322 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.036 -0.750 -2.117 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.110 -0.014 -3.448 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.491 2.529 -3.535 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.833 1.463 -4.015 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.165 2.961 -3.114 1.00 0.00 H new ATOM 237 N TYR A 47 -5.309 1.338 0.135 1.00 0.00 N ATOM 238 CA TYR A 47 -6.617 0.862 0.665 1.00 0.00 C ATOM 239 C TYR A 47 -7.760 1.557 -0.080 1.00 0.00 C ATOM 240 O TYR A 47 -8.684 0.925 -0.553 1.00 0.00 O ATOM 241 CB TYR A 47 -6.614 1.264 2.140 1.00 0.00 C ATOM 242 CG TYR A 47 -7.860 0.741 2.813 1.00 0.00 C ATOM 243 CD1 TYR A 47 -7.905 -0.580 3.276 1.00 0.00 C ATOM 244 CD2 TYR A 47 -8.971 1.579 2.980 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.060 -1.063 3.904 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.125 1.095 3.606 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.169 -0.226 4.070 1.00 0.00 C ATOM 248 OH TYR A 47 -11.306 -0.703 4.690 1.00 0.00 O ATOM 0 H TYR A 47 -4.619 1.589 0.843 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.755 -0.212 0.538 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.728 0.865 2.634 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.568 2.349 2.231 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.049 -1.226 3.149 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.936 2.599 2.625 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.095 -2.082 4.260 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -10.982 1.740 3.731 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.981 0.006 4.725 1.00 0.00 H new ATOM 258 N GLU A 48 -7.698 2.855 -0.190 1.00 0.00 N ATOM 259 CA GLU A 48 -8.776 3.594 -0.908 1.00 0.00 C ATOM 260 C GLU A 48 -8.865 3.110 -2.358 1.00 0.00 C ATOM 261 O GLU A 48 -9.937 3.005 -2.923 1.00 0.00 O ATOM 262 CB GLU A 48 -8.353 5.062 -0.859 1.00 0.00 C ATOM 263 CG GLU A 48 -8.376 5.552 0.591 1.00 0.00 C ATOM 264 CD GLU A 48 -8.072 7.050 0.628 1.00 0.00 C ATOM 265 OE1 GLU A 48 -7.714 7.588 -0.406 1.00 0.00 O ATOM 266 OE2 GLU A 48 -8.203 7.635 1.692 1.00 0.00 O ATOM 0 H GLU A 48 -6.949 3.436 0.186 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.756 3.439 -0.457 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.353 5.177 -1.277 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -9.025 5.666 -1.469 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -9.352 5.357 1.036 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.641 5.006 1.182 1.00 0.00 H new ATOM 273 N THR A 49 -7.748 2.813 -2.964 1.00 0.00 N ATOM 274 CA THR A 49 -7.770 2.335 -4.376 1.00 0.00 C ATOM 275 C THR A 49 -8.446 0.964 -4.455 1.00 0.00 C ATOM 276 O THR A 49 -9.175 0.672 -5.382 1.00 0.00 O ATOM 277 CB THR A 49 -6.299 2.235 -4.783 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.676 3.499 -4.608 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.202 1.813 -6.250 1.00 0.00 C ATOM 0 H THR A 49 -6.821 2.881 -2.543 1.00 0.00 H new ATOM 0 HA THR A 49 -8.328 3.003 -5.032 1.00 0.00 H new ATOM 0 HB THR A 49 -5.797 1.493 -4.161 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.733 3.437 -4.866 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.154 1.742 -6.540 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.682 0.843 -6.382 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.702 2.553 -6.875 1.00 0.00 H new ATOM 287 N TYR A 50 -8.209 0.120 -3.488 1.00 0.00 N ATOM 288 CA TYR A 50 -8.838 -1.230 -3.507 1.00 0.00 C ATOM 289 C TYR A 50 -9.947 -1.312 -2.453 1.00 0.00 C ATOM 290 O TYR A 50 -10.427 -2.378 -2.124 1.00 0.00 O ATOM 291 CB TYR A 50 -7.705 -2.202 -3.169 1.00 0.00 C ATOM 292 CG TYR A 50 -6.657 -2.151 -4.256 1.00 0.00 C ATOM 293 CD1 TYR A 50 -6.845 -2.867 -5.442 1.00 0.00 C ATOM 294 CD2 TYR A 50 -5.496 -1.387 -4.075 1.00 0.00 C ATOM 295 CE1 TYR A 50 -5.874 -2.822 -6.450 1.00 0.00 C ATOM 296 CE2 TYR A 50 -4.525 -1.342 -5.083 1.00 0.00 C ATOM 297 CZ TYR A 50 -4.714 -2.059 -6.270 1.00 0.00 C ATOM 298 OH TYR A 50 -3.757 -2.013 -7.264 1.00 0.00 O ATOM 0 H TYR A 50 -7.607 0.307 -2.686 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.296 -1.457 -4.469 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.261 -1.940 -2.209 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.097 -3.215 -3.074 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -7.740 -3.455 -5.581 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.350 -0.834 -3.159 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.020 -3.376 -7.366 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.630 -0.754 -4.944 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.017 -1.438 -6.979 1.00 0.00 H new ATOM 308 N GLY A 51 -10.357 -0.192 -1.923 1.00 0.00 N ATOM 309 CA GLY A 51 -11.433 -0.205 -0.893 1.00 0.00 C ATOM 310 C GLY A 51 -10.875 -0.754 0.422 1.00 0.00 C ATOM 311 O GLY A 51 -10.316 -0.024 1.216 1.00 0.00 O ATOM 0 H GLY A 51 -9.993 0.731 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.820 0.803 -0.743 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -12.267 -0.820 -1.231 1.00 0.00 H new HETATM 315 N NH2 A 52 -11.007 -2.025 0.690 1.00 0.00 N TER 318 NH2 A 52