USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.112 K(o=-0.11,f=-2) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -4.02! C(o=-4!,f=-5.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 89:sc= 1.09 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 67:sc= 0.058 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.37! C(o=-1.4!,f=-2.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.606 6.156 -13.483 1.00 0.00 N ATOM 2 CA MET A 1 -2.658 7.584 -13.893 1.00 0.00 C ATOM 3 C MET A 1 -4.093 7.998 -14.202 1.00 0.00 C ATOM 4 O MET A 1 -4.645 7.632 -15.240 1.00 0.00 O ATOM 5 CB MET A 1 -1.753 7.762 -15.121 1.00 0.00 C ATOM 6 CG MET A 1 -1.600 9.203 -15.604 1.00 0.00 C ATOM 7 SD MET A 1 -3.129 9.925 -16.234 1.00 0.00 S ATOM 8 CE MET A 1 -2.564 11.562 -16.693 1.00 0.00 C ATOM 0 H1 MET A 1 -1.622 5.890 -13.276 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.188 6.018 -12.632 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.971 5.560 -14.253 1.00 0.00 H new ATOM 0 HA MET A 1 -2.305 8.223 -13.083 1.00 0.00 H new ATOM 0 HB2 MET A 1 -0.765 7.366 -14.886 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.152 7.161 -15.938 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.232 9.815 -14.781 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.844 9.235 -16.388 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.398 12.133 -17.101 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.171 12.071 -15.813 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.779 11.479 -17.445 1.00 0.00 H new ATOM 20 N GLY A 2 -4.692 8.762 -13.294 1.00 0.00 N ATOM 21 CA GLY A 2 -6.057 9.213 -13.488 1.00 0.00 C ATOM 22 C GLY A 2 -7.074 8.243 -12.918 1.00 0.00 C ATOM 23 O GLY A 2 -7.401 7.236 -13.545 1.00 0.00 O ATOM 0 H GLY A 2 -4.256 9.077 -12.427 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.185 10.188 -13.017 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.244 9.347 -14.553 1.00 0.00 H new ATOM 27 N ILE A 3 -7.575 8.549 -11.725 1.00 0.00 N ATOM 28 CA ILE A 3 -8.561 7.696 -11.070 1.00 0.00 C ATOM 29 C ILE A 3 -9.505 8.525 -10.202 1.00 0.00 C ATOM 30 O ILE A 3 -9.415 8.505 -8.974 1.00 0.00 O ATOM 31 CB ILE A 3 -7.880 6.620 -10.198 1.00 0.00 C ATOM 32 CG1 ILE A 3 -6.947 5.756 -11.051 1.00 0.00 C ATOM 33 CG2 ILE A 3 -8.925 5.753 -9.507 1.00 0.00 C ATOM 34 CD1 ILE A 3 -6.234 4.678 -10.266 1.00 0.00 C ATOM 0 H ILE A 3 -7.315 9.380 -11.193 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.133 7.202 -11.855 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.287 7.120 -9.432 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -7.525 5.290 -11.849 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -6.206 6.398 -11.527 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -8.427 5.000 -8.896 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -9.553 6.377 -8.872 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -9.543 5.261 -10.258 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.591 4.106 -10.935 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.628 5.137 -9.485 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.968 4.013 -9.812 1.00 0.00 H new ATOM 46 N ASN A 4 -10.411 9.254 -10.849 1.00 0.00 N ATOM 47 CA ASN A 4 -11.372 10.090 -10.142 1.00 0.00 C ATOM 48 C ASN A 4 -10.666 11.179 -9.338 1.00 0.00 C ATOM 49 O ASN A 4 -10.582 12.328 -9.774 1.00 0.00 O ATOM 50 CB ASN A 4 -12.244 9.231 -9.224 1.00 0.00 C ATOM 51 CG ASN A 4 -13.043 8.195 -9.990 1.00 0.00 C ATOM 52 OD1 ASN A 4 -12.480 7.339 -10.671 1.00 0.00 O ATOM 53 ND2 ASN A 4 -14.365 8.270 -9.883 1.00 0.00 N ATOM 0 H ASN A 4 -10.498 9.281 -11.865 1.00 0.00 H new ATOM 0 HA ASN A 4 -12.008 10.576 -10.881 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.612 8.729 -8.491 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -12.926 9.875 -8.669 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -14.955 7.601 -10.377 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -14.790 8.997 -9.307 1.00 0.00 H new ATOM 60 N THR A 5 -10.155 10.816 -8.165 1.00 0.00 N ATOM 61 CA THR A 5 -9.454 11.767 -7.310 1.00 0.00 C ATOM 62 C THR A 5 -7.983 11.856 -7.702 1.00 0.00 C ATOM 63 O THR A 5 -7.530 12.872 -8.230 1.00 0.00 O ATOM 64 CB THR A 5 -9.583 11.356 -5.841 1.00 0.00 C ATOM 65 OG1 THR A 5 -10.944 11.309 -5.453 1.00 0.00 O ATOM 66 CG2 THR A 5 -8.867 12.292 -4.891 1.00 0.00 C ATOM 0 H THR A 5 -10.213 9.871 -7.786 1.00 0.00 H new ATOM 0 HA THR A 5 -9.909 12.749 -7.442 1.00 0.00 H new ATOM 0 HB THR A 5 -9.118 10.373 -5.774 1.00 0.00 H new ATOM 0 HG1 THR A 5 -11.007 11.043 -4.512 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.999 11.942 -3.867 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.804 12.313 -5.133 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.281 13.296 -4.988 1.00 0.00 H new ATOM 74 N ARG A 6 -7.242 10.782 -7.446 1.00 0.00 N ATOM 75 CA ARG A 6 -5.824 10.732 -7.776 1.00 0.00 C ATOM 76 C ARG A 6 -5.062 11.786 -6.982 1.00 0.00 C ATOM 77 O ARG A 6 -4.900 12.923 -7.428 1.00 0.00 O ATOM 78 CB ARG A 6 -5.630 10.942 -9.286 1.00 0.00 C ATOM 79 CG ARG A 6 -4.201 10.742 -9.794 1.00 0.00 C ATOM 80 CD ARG A 6 -3.218 11.744 -9.207 1.00 0.00 C ATOM 81 NE ARG A 6 -1.880 11.591 -9.774 1.00 0.00 N ATOM 82 CZ ARG A 6 -0.839 12.344 -9.429 1.00 0.00 C ATOM 83 NH1 ARG A 6 -0.976 13.303 -8.523 1.00 0.00 N ATOM 84 NH2 ARG A 6 0.344 12.137 -9.993 1.00 0.00 N ATOM 0 H ARG A 6 -7.602 9.933 -7.010 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.430 9.752 -7.509 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.287 10.255 -9.819 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.951 11.952 -9.540 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.872 9.732 -9.550 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.192 10.826 -10.881 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.577 12.756 -9.392 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.171 11.616 -8.126 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.736 10.864 -10.475 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.883 13.466 -8.087 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.174 13.877 -8.263 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.455 11.401 -10.690 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.143 12.714 -9.729 1.00 0.00 H new ATOM 98 N GLU A 7 -4.591 11.392 -5.808 1.00 0.00 N ATOM 99 CA GLU A 7 -3.831 12.281 -4.942 1.00 0.00 C ATOM 100 C GLU A 7 -2.686 11.516 -4.290 1.00 0.00 C ATOM 101 O GLU A 7 -2.906 10.701 -3.395 1.00 0.00 O ATOM 102 CB GLU A 7 -4.743 12.902 -3.878 1.00 0.00 C ATOM 103 CG GLU A 7 -5.455 11.881 -3.004 1.00 0.00 C ATOM 104 CD GLU A 7 -6.373 12.528 -1.986 1.00 0.00 C ATOM 105 OE1 GLU A 7 -7.308 13.245 -2.400 1.00 0.00 O ATOM 106 OE2 GLU A 7 -6.158 12.318 -0.773 1.00 0.00 O ATOM 0 H GLU A 7 -4.724 10.454 -5.431 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.414 13.089 -5.543 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.149 13.558 -3.242 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.488 13.526 -4.372 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.035 11.208 -3.636 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.714 11.272 -2.485 1.00 0.00 H new ATOM 113 N LEU A 8 -1.462 11.768 -4.763 1.00 0.00 N ATOM 114 CA LEU A 8 -0.269 11.087 -4.250 1.00 0.00 C ATOM 115 C LEU A 8 -0.574 9.630 -3.892 1.00 0.00 C ATOM 116 O LEU A 8 -0.016 9.058 -2.943 1.00 0.00 O ATOM 117 CB LEU A 8 0.356 11.841 -3.059 1.00 0.00 C ATOM 118 CG LEU A 8 -0.553 12.127 -1.854 1.00 0.00 C ATOM 119 CD1 LEU A 8 0.267 12.712 -0.715 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.669 13.098 -2.222 1.00 0.00 C ATOM 0 H LEU A 8 -1.271 12.442 -5.504 1.00 0.00 H new ATOM 0 HA LEU A 8 0.471 11.085 -5.050 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.212 11.266 -2.707 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.740 12.793 -3.426 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.003 11.185 -1.542 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.384 12.912 0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.040 12.002 -0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.733 13.641 -1.042 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.295 13.280 -1.349 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.236 14.039 -2.561 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.275 12.670 -3.020 1.00 0.00 H new ATOM 132 N PHE A 9 -1.466 9.027 -4.681 1.00 0.00 N ATOM 133 CA PHE A 9 -1.856 7.645 -4.470 1.00 0.00 C ATOM 134 C PHE A 9 -0.696 6.689 -4.749 1.00 0.00 C ATOM 135 O PHE A 9 -0.816 5.488 -4.520 1.00 0.00 O ATOM 136 CB PHE A 9 -3.086 7.279 -5.322 1.00 0.00 C ATOM 137 CG PHE A 9 -2.907 7.400 -6.815 1.00 0.00 C ATOM 138 CD1 PHE A 9 -1.728 7.873 -7.367 1.00 0.00 C ATOM 139 CD2 PHE A 9 -3.940 7.038 -7.667 1.00 0.00 C ATOM 140 CE1 PHE A 9 -1.581 7.980 -8.738 1.00 0.00 C ATOM 141 CE2 PHE A 9 -3.799 7.143 -9.037 1.00 0.00 C ATOM 142 CZ PHE A 9 -2.618 7.614 -9.574 1.00 0.00 C ATOM 0 H PHE A 9 -1.928 9.480 -5.470 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.129 7.539 -3.420 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.373 6.253 -5.091 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.916 7.918 -5.021 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.914 8.162 -6.719 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.867 6.669 -7.254 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.656 8.350 -9.155 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.612 6.857 -9.687 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.505 7.696 -10.645 1.00 0.00 H new ATOM 152 N LEU A 10 0.435 7.226 -5.220 1.00 0.00 N ATOM 153 CA LEU A 10 1.606 6.400 -5.495 1.00 0.00 C ATOM 154 C LEU A 10 2.076 5.722 -4.216 1.00 0.00 C ATOM 155 O LEU A 10 1.873 4.522 -4.022 1.00 0.00 O ATOM 156 CB LEU A 10 2.763 7.219 -6.089 1.00 0.00 C ATOM 157 CG LEU A 10 2.518 7.850 -7.465 1.00 0.00 C ATOM 158 CD1 LEU A 10 2.041 6.803 -8.457 1.00 0.00 C ATOM 159 CD2 LEU A 10 1.539 9.010 -7.378 1.00 0.00 C ATOM 0 H LEU A 10 0.560 8.219 -5.416 1.00 0.00 H new ATOM 0 HA LEU A 10 1.309 5.652 -6.230 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.013 8.015 -5.388 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.637 6.572 -6.161 1.00 0.00 H new ATOM 0 HG LEU A 10 3.466 8.251 -7.823 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.873 7.271 -9.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.797 6.024 -8.556 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.110 6.362 -8.101 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.388 9.434 -8.371 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.586 8.653 -6.987 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.940 9.775 -6.714 1.00 0.00 H new ATOM 171 N ASN A 11 2.704 6.497 -3.339 1.00 0.00 N ATOM 172 CA ASN A 11 3.190 5.951 -2.087 1.00 0.00 C ATOM 173 C ASN A 11 2.017 5.495 -1.227 1.00 0.00 C ATOM 174 O ASN A 11 2.123 4.514 -0.495 1.00 0.00 O ATOM 175 CB ASN A 11 4.062 6.966 -1.338 1.00 0.00 C ATOM 176 CG ASN A 11 3.294 8.184 -0.873 1.00 0.00 C ATOM 177 OD1 ASN A 11 2.393 8.078 -0.046 1.00 0.00 O ATOM 178 ND2 ASN A 11 3.648 9.348 -1.405 1.00 0.00 N ATOM 0 H ASN A 11 2.885 7.492 -3.473 1.00 0.00 H new ATOM 0 HA ASN A 11 3.817 5.087 -2.308 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.515 6.479 -0.475 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.877 7.285 -1.988 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.165 10.203 -1.129 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.403 9.387 -2.089 1.00 0.00 H new ATOM 185 N PHE A 12 0.878 6.183 -1.329 1.00 0.00 N ATOM 186 CA PHE A 12 -0.288 5.780 -0.550 1.00 0.00 C ATOM 187 C PHE A 12 -0.775 4.386 -0.945 1.00 0.00 C ATOM 188 O PHE A 12 -1.303 3.658 -0.112 1.00 0.00 O ATOM 189 CB PHE A 12 -1.431 6.791 -0.677 1.00 0.00 C ATOM 190 CG PHE A 12 -1.198 8.067 0.083 1.00 0.00 C ATOM 191 CD1 PHE A 12 -0.101 8.863 -0.186 1.00 0.00 C ATOM 192 CD2 PHE A 12 -2.076 8.456 1.082 1.00 0.00 C ATOM 193 CE1 PHE A 12 0.119 10.026 0.525 1.00 0.00 C ATOM 194 CE2 PHE A 12 -1.864 9.620 1.795 1.00 0.00 C ATOM 195 CZ PHE A 12 -0.764 10.406 1.517 1.00 0.00 C ATOM 0 H PHE A 12 0.741 6.999 -1.926 1.00 0.00 H new ATOM 0 HA PHE A 12 0.029 5.751 0.493 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.579 7.028 -1.731 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.353 6.330 -0.322 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.592 8.572 -0.961 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.936 7.842 1.306 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.981 10.638 0.306 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.558 9.914 2.569 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.594 11.316 2.074 1.00 0.00 H new ATOM 205 N THR A 13 -0.609 4.013 -2.213 1.00 0.00 N ATOM 206 CA THR A 13 -1.066 2.701 -2.666 1.00 0.00 C ATOM 207 C THR A 13 -0.085 1.594 -2.287 1.00 0.00 C ATOM 208 O THR A 13 -0.487 0.457 -2.046 1.00 0.00 O ATOM 209 CB THR A 13 -1.296 2.687 -4.182 1.00 0.00 C ATOM 210 OG1 THR A 13 -1.893 1.465 -4.580 1.00 0.00 O ATOM 211 CG2 THR A 13 -0.025 2.838 -4.991 1.00 0.00 C ATOM 0 H THR A 13 -0.170 4.588 -2.932 1.00 0.00 H new ATOM 0 HA THR A 13 -2.012 2.509 -2.160 1.00 0.00 H new ATOM 0 HB THR A 13 -1.941 3.543 -4.379 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.035 1.471 -5.550 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.266 2.819 -6.054 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.453 3.786 -4.744 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.654 2.018 -4.758 1.00 0.00 H new ATOM 219 N ILE A 14 1.200 1.918 -2.225 1.00 0.00 N ATOM 220 CA ILE A 14 2.196 0.940 -1.872 1.00 0.00 C ATOM 221 C ILE A 14 2.394 0.904 -0.376 1.00 0.00 C ATOM 222 O ILE A 14 2.463 -0.161 0.237 1.00 0.00 O ATOM 223 CB ILE A 14 3.516 1.182 -2.619 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.007 2.632 -2.538 1.00 0.00 C ATOM 225 CG2 ILE A 14 3.404 0.737 -4.068 1.00 0.00 C ATOM 226 CD1 ILE A 14 4.599 3.011 -1.203 1.00 0.00 C ATOM 0 H ILE A 14 1.567 2.850 -2.416 1.00 0.00 H new ATOM 0 HA ILE A 14 1.836 -0.040 -2.185 1.00 0.00 H new ATOM 0 HB ILE A 14 4.266 0.575 -2.112 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.755 2.794 -3.314 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.173 3.299 -2.755 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.350 0.918 -4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.169 -0.327 -4.105 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.612 1.301 -4.562 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.921 4.052 -1.230 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.848 2.884 -0.423 1.00 0.00 H new ATOM 0 HD13 ILE A 14 5.456 2.371 -0.990 1.00 0.00 H new ATOM 238 N VAL A 15 2.423 2.075 0.202 1.00 0.00 N ATOM 239 CA VAL A 15 2.543 2.215 1.643 1.00 0.00 C ATOM 240 C VAL A 15 1.314 1.624 2.315 1.00 0.00 C ATOM 241 O VAL A 15 1.383 1.148 3.448 1.00 0.00 O ATOM 242 CB VAL A 15 2.676 3.688 2.080 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.646 3.806 3.598 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.957 4.306 1.536 1.00 0.00 C ATOM 0 H VAL A 15 2.365 2.959 -0.303 1.00 0.00 H new ATOM 0 HA VAL A 15 3.448 1.686 1.943 1.00 0.00 H new ATOM 0 HB VAL A 15 1.827 4.233 1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.741 4.854 3.883 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.702 3.412 3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.473 3.237 4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.026 5.345 1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.817 3.751 1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.947 4.265 0.447 1.00 0.00 H new ATOM 254 N LEU A 16 0.181 1.657 1.611 1.00 0.00 N ATOM 255 CA LEU A 16 -1.050 1.115 2.174 1.00 0.00 C ATOM 256 C LEU A 16 -0.979 -0.401 2.113 1.00 0.00 C ATOM 257 O LEU A 16 -1.211 -1.082 3.111 1.00 0.00 O ATOM 258 CB LEU A 16 -2.313 1.653 1.469 1.00 0.00 C ATOM 259 CG LEU A 16 -2.700 1.011 0.135 1.00 0.00 C ATOM 260 CD1 LEU A 16 -3.270 -0.385 0.356 1.00 0.00 C ATOM 261 CD2 LEU A 16 -3.706 1.887 -0.598 1.00 0.00 C ATOM 0 H LEU A 16 0.093 2.044 0.672 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.135 1.441 3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.154 1.542 2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.177 2.721 1.302 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.804 0.920 -0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.539 -0.824 -0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.522 -1.010 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.157 -0.320 0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.973 1.419 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.600 2.004 0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.266 2.866 -0.788 1.00 0.00 H new ATOM 273 N ILE A 17 -0.608 -0.930 0.945 1.00 0.00 N ATOM 274 CA ILE A 17 -0.457 -2.365 0.794 1.00 0.00 C ATOM 275 C ILE A 17 0.642 -2.859 1.722 1.00 0.00 C ATOM 276 O ILE A 17 0.690 -4.034 2.088 1.00 0.00 O ATOM 277 CB ILE A 17 -0.098 -2.733 -0.657 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.194 -2.258 -1.605 1.00 0.00 C ATOM 279 CG2 ILE A 17 0.110 -4.235 -0.794 1.00 0.00 C ATOM 280 CD1 ILE A 17 -0.822 -2.389 -3.057 1.00 0.00 C ATOM 0 H ILE A 17 -0.410 -0.388 0.104 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.405 -2.838 1.048 1.00 0.00 H new ATOM 0 HB ILE A 17 0.835 -2.234 -0.921 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.102 -2.831 -1.416 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.425 -1.215 -1.389 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.363 -4.475 -1.827 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.922 -4.551 -0.139 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.806 -4.756 -0.514 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.645 -2.034 -3.677 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.068 -1.793 -3.260 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.619 -3.435 -3.288 1.00 0.00 H new ATOM 292 N THR A 18 1.518 -1.937 2.103 1.00 0.00 N ATOM 293 CA THR A 18 2.628 -2.259 2.995 1.00 0.00 C ATOM 294 C THR A 18 2.164 -2.294 4.447 1.00 0.00 C ATOM 295 O THR A 18 2.363 -3.288 5.146 1.00 0.00 O ATOM 296 CB THR A 18 3.762 -1.243 2.830 1.00 0.00 C ATOM 297 OG1 THR A 18 4.251 -1.251 1.501 1.00 0.00 O ATOM 298 CG2 THR A 18 4.936 -1.498 3.751 1.00 0.00 C ATOM 0 H THR A 18 1.482 -0.961 1.809 1.00 0.00 H new ATOM 0 HA THR A 18 3.000 -3.248 2.727 1.00 0.00 H new ATOM 0 HB THR A 18 3.324 -0.278 3.086 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.734 -0.620 0.958 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.702 -0.742 3.581 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.602 -1.450 4.788 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.350 -2.486 3.548 1.00 0.00 H new ATOM 306 N VAL A 19 1.544 -1.208 4.897 1.00 0.00 N ATOM 307 CA VAL A 19 1.053 -1.127 6.268 1.00 0.00 C ATOM 308 C VAL A 19 0.136 -2.309 6.574 1.00 0.00 C ATOM 309 O VAL A 19 0.282 -2.973 7.601 1.00 0.00 O ATOM 310 CB VAL A 19 0.301 0.193 6.522 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.148 0.284 7.973 1.00 0.00 C ATOM 312 CG2 VAL A 19 1.171 1.385 6.151 1.00 0.00 C ATOM 0 H VAL A 19 1.370 -0.375 4.335 1.00 0.00 H new ATOM 0 HA VAL A 19 1.919 -1.159 6.930 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.587 0.209 5.890 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.677 1.224 8.132 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.812 -0.550 8.201 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.723 0.243 8.627 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.622 2.308 6.337 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.079 1.374 6.754 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.436 1.327 5.095 1.00 0.00 H new ATOM 322 N ILE A 20 -0.794 -2.583 5.662 1.00 0.00 N ATOM 323 CA ILE A 20 -1.710 -3.702 5.828 1.00 0.00 C ATOM 324 C ILE A 20 -0.926 -5.004 5.882 1.00 0.00 C ATOM 325 O ILE A 20 -1.172 -5.864 6.730 1.00 0.00 O ATOM 326 CB ILE A 20 -2.734 -3.765 4.689 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.547 -2.470 4.630 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.655 -4.967 4.855 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.574 -2.449 3.519 1.00 0.00 C ATOM 0 H ILE A 20 -0.931 -2.047 4.805 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.252 -3.556 6.762 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.193 -3.879 3.749 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.053 -2.325 5.584 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.866 -1.629 4.500 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.373 -4.991 4.035 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.064 -5.883 4.846 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.188 -4.889 5.802 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.112 -1.501 3.539 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.073 -2.562 2.558 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.279 -3.269 3.659 1.00 0.00 H new ATOM 341 N LEU A 21 0.040 -5.127 4.977 1.00 0.00 N ATOM 342 CA LEU A 21 0.895 -6.302 4.912 1.00 0.00 C ATOM 343 C LEU A 21 1.580 -6.537 6.259 1.00 0.00 C ATOM 344 O LEU A 21 1.976 -7.657 6.579 1.00 0.00 O ATOM 345 CB LEU A 21 1.924 -6.109 3.784 1.00 0.00 C ATOM 346 CG LEU A 21 2.940 -7.237 3.570 1.00 0.00 C ATOM 347 CD1 LEU A 21 3.717 -7.002 2.283 1.00 0.00 C ATOM 348 CD2 LEU A 21 3.911 -7.331 4.741 1.00 0.00 C ATOM 0 H LEU A 21 0.249 -4.419 4.273 1.00 0.00 H new ATOM 0 HA LEU A 21 0.296 -7.186 4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.380 -5.961 2.851 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.475 -5.189 3.981 1.00 0.00 H new ATOM 0 HG LEU A 21 2.390 -8.176 3.500 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.436 -7.808 2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.026 -6.978 1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.246 -6.051 2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.620 -8.139 4.562 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.452 -6.390 4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.357 -7.531 5.658 1.00 0.00 H new ATOM 360 N MET A 22 1.714 -5.471 7.045 1.00 0.00 N ATOM 361 CA MET A 22 2.353 -5.558 8.354 1.00 0.00 C ATOM 362 C MET A 22 1.399 -6.087 9.423 1.00 0.00 C ATOM 363 O MET A 22 1.783 -6.932 10.229 1.00 0.00 O ATOM 364 CB MET A 22 2.896 -4.189 8.770 1.00 0.00 C ATOM 365 CG MET A 22 3.594 -4.192 10.121 1.00 0.00 C ATOM 366 SD MET A 22 4.222 -2.566 10.581 1.00 0.00 S ATOM 367 CE MET A 22 4.959 -2.924 12.173 1.00 0.00 C ATOM 0 H MET A 22 1.388 -4.537 6.797 1.00 0.00 H new ATOM 0 HA MET A 22 3.177 -6.266 8.267 1.00 0.00 H new ATOM 0 HB2 MET A 22 3.595 -3.840 8.011 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.073 -3.475 8.798 1.00 0.00 H new ATOM 0 HG2 MET A 22 2.897 -4.538 10.885 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.420 -4.903 10.097 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.392 -2.013 12.587 1.00 0.00 H new ATOM 0 HE2 MET A 22 4.194 -3.303 12.851 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.741 -3.674 12.052 1.00 0.00 H new ATOM 377 N TRP A 23 0.159 -5.604 9.435 1.00 0.00 N ATOM 378 CA TRP A 23 -0.805 -6.070 10.424 1.00 0.00 C ATOM 379 C TRP A 23 -1.220 -7.497 10.131 1.00 0.00 C ATOM 380 O TRP A 23 -1.836 -8.160 10.964 1.00 0.00 O ATOM 381 CB TRP A 23 -2.058 -5.197 10.463 1.00 0.00 C ATOM 382 CG TRP A 23 -1.807 -3.757 10.770 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.138 -3.238 11.841 1.00 0.00 C ATOM 384 CD2 TRP A 23 -2.278 -2.647 10.012 1.00 0.00 C ATOM 385 NE1 TRP A 23 -1.146 -1.864 11.777 1.00 0.00 N ATOM 386 CE2 TRP A 23 -1.845 -1.478 10.661 1.00 0.00 C ATOM 387 CE3 TRP A 23 -3.020 -2.537 8.839 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.136 -0.208 10.171 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -3.311 -1.277 8.352 1.00 0.00 C ATOM 390 CH2 TRP A 23 -2.869 -0.125 9.018 1.00 0.00 C ATOM 0 H TRP A 23 -0.196 -4.904 8.784 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.309 -6.012 11.393 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.562 -5.266 9.499 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.742 -5.600 11.210 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.672 -3.820 12.622 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.705 -1.236 12.449 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.362 -3.420 8.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.796 0.680 10.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.888 -1.178 7.444 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.112 0.847 8.613 1.00 0.00 H new ATOM 401 N LEU A 24 -0.898 -7.960 8.933 1.00 0.00 N ATOM 402 CA LEU A 24 -1.260 -9.304 8.527 1.00 0.00 C ATOM 403 C LEU A 24 -0.058 -10.242 8.550 1.00 0.00 C ATOM 404 O LEU A 24 -0.083 -11.271 9.222 1.00 0.00 O ATOM 405 CB LEU A 24 -1.892 -9.278 7.134 1.00 0.00 C ATOM 406 CG LEU A 24 -2.331 -10.640 6.594 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.377 -11.269 7.505 1.00 0.00 C ATOM 408 CD2 LEU A 24 -2.867 -10.502 5.177 1.00 0.00 C ATOM 0 H LEU A 24 -0.389 -7.425 8.229 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.987 -9.687 9.243 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.759 -8.618 7.158 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.178 -8.841 6.436 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.461 -11.297 6.571 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.675 -12.237 7.102 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.957 -11.404 8.502 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.248 -10.616 7.564 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.175 -11.480 4.808 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.723 -9.828 5.176 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.087 -10.099 4.531 1.00 0.00 H new ATOM 420 N LEU A 25 0.994 -9.887 7.819 1.00 0.00 N ATOM 421 CA LEU A 25 2.195 -10.715 7.773 1.00 0.00 C ATOM 422 C LEU A 25 2.691 -10.985 9.183 1.00 0.00 C ATOM 423 O LEU A 25 3.136 -12.087 9.504 1.00 0.00 O ATOM 424 CB LEU A 25 3.278 -10.033 6.924 1.00 0.00 C ATOM 425 CG LEU A 25 4.577 -10.826 6.716 1.00 0.00 C ATOM 426 CD1 LEU A 25 5.496 -10.085 5.758 1.00 0.00 C ATOM 427 CD2 LEU A 25 5.294 -11.070 8.035 1.00 0.00 C ATOM 0 H LEU A 25 1.040 -9.039 7.254 1.00 0.00 H new ATOM 0 HA LEU A 25 1.956 -11.671 7.306 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.854 -9.807 5.945 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.529 -9.080 7.390 1.00 0.00 H new ATOM 0 HG LEU A 25 4.313 -11.793 6.289 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.413 -10.657 5.618 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.996 -9.961 4.797 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.738 -9.106 6.170 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.209 -11.633 7.853 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.542 -10.114 8.496 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.645 -11.637 8.702 1.00 0.00 H new ATOM 439 N VAL A 26 2.593 -9.970 10.018 1.00 0.00 N ATOM 440 CA VAL A 26 3.013 -10.073 11.406 1.00 0.00 C ATOM 441 C VAL A 26 2.061 -10.982 12.138 1.00 0.00 C ATOM 442 O VAL A 26 2.446 -11.908 12.853 1.00 0.00 O ATOM 443 CB VAL A 26 3.011 -8.688 12.088 1.00 0.00 C ATOM 444 CG1 VAL A 26 1.642 -8.267 12.620 1.00 0.00 C ATOM 445 CG2 VAL A 26 4.079 -8.603 13.168 1.00 0.00 C ATOM 0 H VAL A 26 2.223 -9.056 9.759 1.00 0.00 H new ATOM 0 HA VAL A 26 4.026 -10.473 11.436 1.00 0.00 H new ATOM 0 HB VAL A 26 3.256 -7.970 11.305 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.719 -7.284 13.085 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.929 -8.224 11.796 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.300 -8.992 13.358 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.052 -7.616 13.629 1.00 0.00 H new ATOM 0 HG22 VAL A 26 3.891 -9.363 13.926 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.060 -8.769 12.723 1.00 0.00 H new ATOM 455 N ARG A 27 0.809 -10.671 11.931 1.00 0.00 N ATOM 456 CA ARG A 27 -0.295 -11.407 12.540 1.00 0.00 C ATOM 457 C ARG A 27 -0.252 -12.880 12.149 1.00 0.00 C ATOM 458 O ARG A 27 -0.650 -13.751 12.924 1.00 0.00 O ATOM 459 CB ARG A 27 -1.634 -10.792 12.126 1.00 0.00 C ATOM 460 CG ARG A 27 -2.840 -11.495 12.728 1.00 0.00 C ATOM 461 CD ARG A 27 -2.810 -11.446 14.247 1.00 0.00 C ATOM 462 NE ARG A 27 -2.806 -10.076 14.752 1.00 0.00 N ATOM 463 CZ ARG A 27 -2.779 -9.762 16.045 1.00 0.00 C ATOM 464 NH1 ARG A 27 -2.753 -10.717 16.967 1.00 0.00 N ATOM 465 NH2 ARG A 27 -2.779 -8.490 16.419 1.00 0.00 N ATOM 0 H ARG A 27 0.513 -9.899 11.334 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.191 -11.338 13.623 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.650 -9.743 12.423 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.715 -10.817 11.039 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.755 -11.026 12.365 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.861 -12.533 12.396 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.676 -11.976 14.644 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.924 -11.968 14.609 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.825 -9.315 14.074 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.754 -11.697 16.686 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.732 -10.470 17.956 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.800 -7.752 15.716 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.758 -8.250 17.410 1.00 0.00 H new ATOM 479 N SER A 28 0.234 -13.154 10.943 1.00 0.00 N ATOM 480 CA SER A 28 0.330 -14.523 10.448 1.00 0.00 C ATOM 481 C SER A 28 -1.040 -15.196 10.417 1.00 0.00 C ATOM 482 O SER A 28 -1.137 -16.421 10.477 1.00 0.00 O ATOM 483 CB SER A 28 1.289 -15.334 11.322 1.00 0.00 C ATOM 484 OG SER A 28 2.588 -14.766 11.317 1.00 0.00 O ATOM 0 H SER A 28 0.568 -12.446 10.290 1.00 0.00 H new ATOM 0 HA SER A 28 0.715 -14.486 9.429 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.910 -15.374 12.343 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.336 -16.361 10.959 1.00 0.00 H new ATOM 0 HG SER A 28 2.565 -13.893 11.761 1.00 0.00 H new ATOM 490 N TYR A 29 -2.095 -14.384 10.323 1.00 0.00 N ATOM 491 CA TYR A 29 -3.475 -14.878 10.279 1.00 0.00 C ATOM 492 C TYR A 29 -3.978 -15.210 11.668 1.00 0.00 C ATOM 493 O TYR A 29 -5.082 -14.834 12.060 1.00 0.00 O ATOM 494 CB TYR A 29 -3.598 -16.129 9.396 1.00 0.00 C ATOM 495 CG TYR A 29 -5.027 -16.556 9.129 1.00 0.00 C ATOM 496 CD1 TYR A 29 -5.865 -16.962 10.164 1.00 0.00 C ATOM 497 CD2 TYR A 29 -5.539 -16.549 7.838 1.00 0.00 C ATOM 498 CE1 TYR A 29 -7.170 -17.347 9.915 1.00 0.00 C ATOM 499 CE2 TYR A 29 -6.841 -16.933 7.582 1.00 0.00 C ATOM 500 CZ TYR A 29 -7.652 -17.331 8.624 1.00 0.00 C ATOM 501 OH TYR A 29 -8.950 -17.713 8.373 1.00 0.00 O ATOM 0 H TYR A 29 -2.018 -13.368 10.275 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.081 -14.079 9.852 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.102 -15.939 8.444 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.067 -16.952 9.874 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.490 -16.977 11.177 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.908 -16.238 7.019 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.808 -17.659 10.729 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.222 -16.922 6.571 1.00 0.00 H new ATOM 0 HH TYR A 29 -9.132 -17.643 7.413 1.00 0.00 H new ATOM 511 N GLN A 30 -3.166 -15.954 12.383 1.00 0.00 N ATOM 512 CA GLN A 30 -3.506 -16.405 13.719 1.00 0.00 C ATOM 513 C GLN A 30 -3.178 -15.321 14.757 1.00 0.00 C ATOM 514 O GLN A 30 -3.611 -14.178 14.612 1.00 0.00 O ATOM 515 CB GLN A 30 -2.752 -17.706 13.996 1.00 0.00 C ATOM 516 CG GLN A 30 -3.367 -18.555 15.089 1.00 0.00 C ATOM 517 CD GLN A 30 -4.795 -18.931 14.751 1.00 0.00 C ATOM 518 OE1 GLN A 30 -5.702 -18.101 14.816 1.00 0.00 O ATOM 519 NE2 GLN A 30 -4.985 -20.163 14.305 1.00 0.00 N ATOM 0 H GLN A 30 -2.251 -16.265 12.058 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.577 -16.594 13.792 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.708 -18.291 13.077 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.725 -17.467 14.271 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.773 -19.458 15.229 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.345 -18.010 16.033 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.204 -20.818 14.268 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.912 -20.457 13.998 1.00 0.00 H new ATOM 528 N TYR A 31 -2.421 -15.668 15.800 1.00 0.00 N ATOM 529 CA TYR A 31 -2.061 -14.701 16.831 1.00 0.00 C ATOM 530 C TYR A 31 -0.587 -14.320 16.729 1.00 0.00 C ATOM 531 O TYR A 31 0.229 -15.202 16.391 1.00 0.00 O ATOM 532 CB TYR A 31 -2.358 -15.269 18.219 1.00 0.00 C ATOM 533 CG TYR A 31 -3.815 -15.607 18.438 1.00 0.00 C ATOM 534 CD1 TYR A 31 -4.797 -14.629 18.345 1.00 0.00 C ATOM 535 CD2 TYR A 31 -4.210 -16.905 18.739 1.00 0.00 C ATOM 536 CE1 TYR A 31 -6.129 -14.934 18.545 1.00 0.00 C ATOM 537 CE2 TYR A 31 -5.540 -17.218 18.939 1.00 0.00 C ATOM 538 CZ TYR A 31 -6.496 -16.229 18.842 1.00 0.00 C ATOM 539 OH TYR A 31 -7.822 -16.536 19.041 1.00 0.00 O ATOM 540 OXT TYR A 31 -0.263 -13.141 16.987 1.00 0.00 O ATOM 0 H TYR A 31 -2.049 -16.606 15.950 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.661 -13.804 16.678 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.759 -16.167 18.370 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.045 -14.546 18.972 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.514 -13.613 18.112 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.464 -17.682 18.818 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.880 -14.161 18.469 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.830 -18.232 19.170 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.910 -17.492 19.240 1.00 0.00 H new TER 550 TYR A 31