USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 22 TYR OH : rot -120:sc= -2.15 USER MOD Single : A 23 TYR OH : rot -43:sc= 0.348 USER MOD Single : A 26 HIS : no HD1:sc= -0.0472 X(o=-0.047,f=-0.25) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.988 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 82 N LEU A 7 1.959 8.203 -4.868 1.00 0.00 N ATOM 83 CA LEU A 7 1.601 7.658 -3.563 1.00 0.00 C ATOM 84 C LEU A 7 2.817 7.595 -2.641 1.00 0.00 C ATOM 85 O LEU A 7 3.764 6.856 -2.908 1.00 0.00 O ATOM 86 CB LEU A 7 0.996 6.255 -3.700 1.00 0.00 C ATOM 87 CG LEU A 7 1.247 5.551 -5.040 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.540 4.069 -4.831 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.051 5.730 -5.961 1.00 0.00 C ATOM 0 HA LEU A 7 0.858 8.326 -3.127 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.393 5.628 -2.901 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.080 6.327 -3.544 1.00 0.00 H new ATOM 0 HG LEU A 7 2.121 6.006 -5.506 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.714 3.593 -5.796 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.426 3.958 -4.206 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.689 3.595 -4.341 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.242 5.226 -6.908 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.835 5.301 -5.494 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.113 6.792 -6.142 1.00 0.00 H new ATOM 101 N PRO A 8 2.804 8.353 -1.530 1.00 0.00 N ATOM 102 CA PRO A 8 3.912 8.345 -0.573 1.00 0.00 C ATOM 103 C PRO A 8 4.203 6.930 -0.084 1.00 0.00 C ATOM 104 O PRO A 8 3.322 6.072 -0.102 1.00 0.00 O ATOM 105 CB PRO A 8 3.408 9.219 0.579 1.00 0.00 C ATOM 106 CG PRO A 8 2.351 10.079 -0.026 1.00 0.00 C ATOM 107 CD PRO A 8 1.715 9.252 -1.108 1.00 0.00 C ATOM 0 HA PRO A 8 4.842 8.710 -1.009 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.007 8.611 1.390 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.214 9.820 1.000 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.615 10.377 0.721 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.779 10.994 -0.435 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.855 8.695 -0.736 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.362 9.871 -1.933 1.00 0.00 H new ATOM 115 N PRO A 9 5.441 6.657 0.354 1.00 0.00 N ATOM 116 CA PRO A 9 5.822 5.329 0.836 1.00 0.00 C ATOM 117 C PRO A 9 4.815 4.769 1.837 1.00 0.00 C ATOM 118 O PRO A 9 4.890 5.041 3.036 1.00 0.00 O ATOM 119 CB PRO A 9 7.175 5.567 1.503 1.00 0.00 C ATOM 120 CG PRO A 9 7.739 6.753 0.796 1.00 0.00 C ATOM 121 CD PRO A 9 6.565 7.613 0.410 1.00 0.00 C ATOM 0 HA PRO A 9 5.858 4.595 0.031 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.063 5.758 2.570 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.826 4.698 1.401 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.426 7.300 1.442 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.304 6.448 -0.085 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.386 8.400 1.142 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.724 8.102 -0.551 1.00 0.00 H new ATOM 129 N GLY A 10 3.870 3.992 1.325 1.00 0.00 N ATOM 130 CA GLY A 10 2.843 3.398 2.160 1.00 0.00 C ATOM 131 C GLY A 10 1.682 2.897 1.326 1.00 0.00 C ATOM 132 O GLY A 10 1.463 1.692 1.212 1.00 0.00 O ATOM 0 H GLY A 10 3.796 3.760 0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.267 2.572 2.731 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.486 4.134 2.881 1.00 0.00 H new ATOM 136 N TRP A 11 0.953 3.829 0.723 1.00 0.00 N ATOM 137 CA TRP A 11 -0.173 3.482 -0.130 1.00 0.00 C ATOM 138 C TRP A 11 0.339 2.933 -1.453 1.00 0.00 C ATOM 139 O TRP A 11 1.000 3.644 -2.206 1.00 0.00 O ATOM 140 CB TRP A 11 -1.042 4.716 -0.388 1.00 0.00 C ATOM 141 CG TRP A 11 -2.344 4.403 -1.054 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.560 4.256 -0.452 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.559 4.196 -2.452 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.520 3.972 -1.394 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.928 3.929 -2.630 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.723 4.212 -3.569 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.479 3.682 -3.885 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.270 3.965 -4.813 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.636 3.704 -4.962 1.00 0.00 C ATOM 0 H TRP A 11 1.123 4.831 0.810 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.775 2.724 0.371 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.240 5.216 0.560 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.486 5.418 -1.009 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.741 4.349 0.609 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.510 3.818 -1.205 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.667 4.414 -3.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.533 3.480 -4.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.633 3.974 -5.685 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.034 3.516 -5.948 1.00 0.00 H new ATOM 160 N GLU A 12 0.056 1.667 -1.733 1.00 0.00 N ATOM 161 CA GLU A 12 0.526 1.058 -2.973 1.00 0.00 C ATOM 162 C GLU A 12 -0.533 0.164 -3.609 1.00 0.00 C ATOM 163 O GLU A 12 -0.651 -1.013 -3.272 1.00 0.00 O ATOM 164 CB GLU A 12 1.799 0.255 -2.709 1.00 0.00 C ATOM 165 CG GLU A 12 2.731 0.199 -3.904 1.00 0.00 C ATOM 166 CD GLU A 12 3.780 1.293 -3.880 1.00 0.00 C ATOM 167 OE1 GLU A 12 3.554 2.316 -3.199 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.827 1.127 -4.541 1.00 0.00 O ATOM 0 H GLU A 12 -0.488 1.050 -1.130 1.00 0.00 H new ATOM 0 HA GLU A 12 0.739 1.864 -3.675 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.329 0.694 -1.864 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.527 -0.760 -2.421 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.225 -0.772 -3.929 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.146 0.282 -4.820 1.00 0.00 H new ATOM 175 N ARG A 13 -1.286 0.728 -4.548 1.00 0.00 N ATOM 176 CA ARG A 13 -2.320 -0.023 -5.252 1.00 0.00 C ATOM 177 C ARG A 13 -1.861 -0.344 -6.667 1.00 0.00 C ATOM 178 O ARG A 13 -1.849 0.522 -7.540 1.00 0.00 O ATOM 179 CB ARG A 13 -3.629 0.766 -5.291 1.00 0.00 C ATOM 180 CG ARG A 13 -4.854 -0.103 -5.529 1.00 0.00 C ATOM 181 CD ARG A 13 -5.789 0.516 -6.555 1.00 0.00 C ATOM 182 NE ARG A 13 -6.752 -0.451 -7.074 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.453 -0.273 -8.192 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.301 0.833 -8.909 1.00 0.00 N ATOM 185 NH2 ARG A 13 -8.309 -1.203 -8.592 1.00 0.00 N ATOM 0 H ARG A 13 -1.200 1.702 -4.839 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.495 -0.955 -4.715 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.750 1.301 -4.349 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.568 1.517 -6.078 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.540 -1.089 -5.870 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.388 -0.246 -4.589 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.323 1.351 -6.101 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.204 0.922 -7.380 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.896 -1.314 -6.549 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.645 1.552 -8.605 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.840 0.964 -9.765 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.430 -2.054 -8.043 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.846 -1.067 -9.448 1.00 0.00 H new ATOM 199 N ARG A 14 -1.465 -1.593 -6.882 1.00 0.00 N ATOM 200 CA ARG A 14 -0.983 -2.023 -8.184 1.00 0.00 C ATOM 201 C ARG A 14 -1.454 -3.442 -8.498 1.00 0.00 C ATOM 202 O ARG A 14 -2.290 -4.001 -7.789 1.00 0.00 O ATOM 203 CB ARG A 14 0.547 -1.958 -8.228 1.00 0.00 C ATOM 204 CG ARG A 14 1.173 -1.183 -7.073 1.00 0.00 C ATOM 205 CD ARG A 14 1.083 -1.948 -5.759 1.00 0.00 C ATOM 206 NE ARG A 14 1.070 -3.399 -5.953 1.00 0.00 N ATOM 207 CZ ARG A 14 1.989 -4.230 -5.461 1.00 0.00 C ATOM 208 NH1 ARG A 14 3.010 -3.768 -4.746 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.887 -5.534 -5.685 1.00 0.00 N ATOM 0 H ARG A 14 -1.469 -2.324 -6.170 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.392 -1.350 -8.938 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.943 -2.974 -8.226 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.853 -1.498 -9.168 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.218 -0.974 -7.300 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.672 -0.221 -6.968 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.928 -1.677 -5.126 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.179 -1.648 -5.229 1.00 0.00 H new ATOM 0 HE ARG A 14 0.308 -3.800 -6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.097 -2.767 -4.568 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.707 -4.414 -4.375 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.107 -5.898 -6.232 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.589 -6.172 -5.310 1.00 0.00 H new ATOM 223 N VAL A 15 -0.906 -4.017 -9.565 1.00 0.00 N ATOM 224 CA VAL A 15 -1.264 -5.370 -9.974 1.00 0.00 C ATOM 225 C VAL A 15 -0.188 -6.369 -9.557 1.00 0.00 C ATOM 226 O VAL A 15 1.005 -6.067 -9.603 1.00 0.00 O ATOM 227 CB VAL A 15 -1.472 -5.461 -11.499 1.00 0.00 C ATOM 228 CG1 VAL A 15 -1.995 -6.836 -11.887 1.00 0.00 C ATOM 229 CG2 VAL A 15 -2.417 -4.370 -11.975 1.00 0.00 C ATOM 0 H VAL A 15 -0.212 -3.566 -10.162 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.201 -5.616 -9.474 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.509 -5.314 -11.987 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.135 -6.880 -12.967 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.277 -7.598 -11.583 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.948 -7.016 -11.390 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.552 -4.450 -13.054 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.381 -4.482 -11.480 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.997 -3.394 -11.734 1.00 0.00 H new ATOM 239 N ASP A 16 -0.617 -7.558 -9.150 1.00 0.00 N ATOM 240 CA ASP A 16 0.310 -8.601 -8.724 1.00 0.00 C ATOM 241 C ASP A 16 -0.095 -9.953 -9.298 1.00 0.00 C ATOM 242 O ASP A 16 -1.245 -10.373 -9.175 1.00 0.00 O ATOM 243 CB ASP A 16 0.357 -8.673 -7.197 1.00 0.00 C ATOM 244 CG ASP A 16 1.711 -8.280 -6.639 1.00 0.00 C ATOM 245 OD1 ASP A 16 2.451 -7.554 -7.335 1.00 0.00 O ATOM 246 OD2 ASP A 16 2.030 -8.700 -5.507 1.00 0.00 O ATOM 0 H ASP A 16 -1.601 -7.824 -9.106 1.00 0.00 H new ATOM 0 HA ASP A 16 1.302 -8.351 -9.100 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.408 -8.017 -6.782 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.116 -9.687 -6.877 1.00 0.00 H new ATOM 289 N ARG A 20 -5.605 -9.149 -9.583 1.00 0.00 N ATOM 290 CA ARG A 20 -6.469 -8.006 -9.310 1.00 0.00 C ATOM 291 C ARG A 20 -5.678 -6.866 -8.677 1.00 0.00 C ATOM 292 O ARG A 20 -4.723 -7.096 -7.937 1.00 0.00 O ATOM 293 CB ARG A 20 -7.620 -8.418 -8.390 1.00 0.00 C ATOM 294 CG ARG A 20 -8.924 -8.677 -9.125 1.00 0.00 C ATOM 295 CD ARG A 20 -9.653 -7.380 -9.440 1.00 0.00 C ATOM 296 NE ARG A 20 -11.034 -7.614 -9.856 1.00 0.00 N ATOM 297 CZ ARG A 20 -11.384 -8.004 -11.079 1.00 0.00 C ATOM 298 NH1 ARG A 20 -10.459 -8.205 -12.009 1.00 0.00 N ATOM 299 NH2 ARG A 20 -12.663 -8.194 -11.373 1.00 0.00 N ATOM 0 HA ARG A 20 -6.879 -7.657 -10.258 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.335 -9.318 -7.846 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.780 -7.635 -7.649 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.720 -9.215 -10.051 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.564 -9.317 -8.518 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.644 -6.736 -8.560 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.122 -6.848 -10.230 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.773 -7.470 -9.168 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.474 -8.061 -11.788 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.733 -8.504 -12.945 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.378 -8.041 -10.662 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.932 -8.493 -12.310 1.00 0.00 H new ATOM 313 N ILE A 21 -6.084 -5.635 -8.973 1.00 0.00 N ATOM 314 CA ILE A 21 -5.415 -4.459 -8.431 1.00 0.00 C ATOM 315 C ILE A 21 -5.908 -4.153 -7.022 1.00 0.00 C ATOM 316 O ILE A 21 -7.085 -3.860 -6.816 1.00 0.00 O ATOM 317 CB ILE A 21 -5.637 -3.221 -9.323 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.397 -3.569 -10.795 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.726 -2.083 -8.885 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.594 -3.306 -11.681 1.00 0.00 C ATOM 0 H ILE A 21 -6.873 -5.427 -9.585 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.349 -4.685 -8.401 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.672 -2.896 -9.214 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.549 -2.991 -11.163 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.123 -4.621 -10.871 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.894 -1.216 -9.524 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.945 -1.819 -7.850 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.686 -2.398 -8.967 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.352 -3.575 -12.709 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.439 -3.904 -11.339 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.856 -2.249 -11.635 1.00 0.00 H new ATOM 332 N TYR A 22 -5.000 -4.227 -6.056 1.00 0.00 N ATOM 333 CA TYR A 22 -5.343 -3.960 -4.664 1.00 0.00 C ATOM 334 C TYR A 22 -4.335 -3.002 -4.030 1.00 0.00 C ATOM 335 O TYR A 22 -3.173 -2.951 -4.428 1.00 0.00 O ATOM 336 CB TYR A 22 -5.419 -5.273 -3.874 1.00 0.00 C ATOM 337 CG TYR A 22 -4.352 -6.293 -4.230 1.00 0.00 C ATOM 338 CD1 TYR A 22 -3.061 -5.907 -4.588 1.00 0.00 C ATOM 339 CD2 TYR A 22 -4.643 -7.650 -4.207 1.00 0.00 C ATOM 340 CE1 TYR A 22 -2.101 -6.848 -4.910 1.00 0.00 C ATOM 341 CE2 TYR A 22 -3.687 -8.594 -4.527 1.00 0.00 C ATOM 342 CZ TYR A 22 -2.417 -8.189 -4.877 1.00 0.00 C ATOM 343 OH TYR A 22 -1.464 -9.127 -5.195 1.00 0.00 O ATOM 0 H TYR A 22 -4.021 -4.469 -6.211 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.322 -3.483 -4.635 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.344 -5.046 -2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.399 -5.722 -4.036 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.807 -4.858 -4.614 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.636 -7.974 -3.934 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.106 -6.533 -5.187 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.934 -9.645 -4.503 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.768 -9.654 -5.963 1.00 0.00 H new ATOM 353 N TYR A 23 -4.794 -2.232 -3.048 1.00 0.00 N ATOM 354 CA TYR A 23 -3.936 -1.270 -2.365 1.00 0.00 C ATOM 355 C TYR A 23 -3.210 -1.936 -1.201 1.00 0.00 C ATOM 356 O TYR A 23 -3.779 -2.133 -0.127 1.00 0.00 O ATOM 357 CB TYR A 23 -4.776 -0.063 -1.904 1.00 0.00 C ATOM 358 CG TYR A 23 -4.361 0.566 -0.584 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.024 0.675 -0.217 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.321 1.059 0.291 1.00 0.00 C ATOM 361 CE1 TYR A 23 -2.660 1.249 0.987 1.00 0.00 C ATOM 362 CE2 TYR A 23 -4.964 1.635 1.494 1.00 0.00 C ATOM 363 CZ TYR A 23 -3.634 1.728 1.838 1.00 0.00 C ATOM 364 OH TYR A 23 -3.273 2.302 3.036 1.00 0.00 O ATOM 0 H TYR A 23 -5.755 -2.256 -2.708 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.174 -0.907 -3.054 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.734 0.702 -2.679 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.816 -0.378 -1.824 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.258 0.306 -0.883 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.366 0.990 0.025 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.618 1.322 1.260 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.725 2.011 2.162 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.572 1.763 3.459 1.00 0.00 H new ATOM 374 N VAL A 24 -1.946 -2.282 -1.430 1.00 0.00 N ATOM 375 CA VAL A 24 -1.131 -2.926 -0.411 1.00 0.00 C ATOM 376 C VAL A 24 -0.274 -1.910 0.331 1.00 0.00 C ATOM 377 O VAL A 24 0.398 -1.079 -0.279 1.00 0.00 O ATOM 378 CB VAL A 24 -0.232 -4.025 -1.019 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.603 -3.467 -2.158 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.657 -4.651 0.048 1.00 0.00 C ATOM 0 H VAL A 24 -1.465 -2.125 -2.316 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.815 -3.392 0.298 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.877 -4.806 -1.421 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.229 -4.258 -2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.055 -3.080 -2.936 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.236 -2.662 -1.785 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.281 -5.422 -0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.292 -3.883 0.489 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.035 -5.097 0.824 1.00 0.00 H new ATOM 390 N ASP A 25 -0.312 -1.983 1.658 1.00 0.00 N ATOM 391 CA ASP A 25 0.454 -1.074 2.499 1.00 0.00 C ATOM 392 C ASP A 25 1.912 -1.508 2.580 1.00 0.00 C ATOM 393 O ASP A 25 2.280 -2.333 3.416 1.00 0.00 O ATOM 394 CB ASP A 25 -0.155 -1.017 3.901 1.00 0.00 C ATOM 395 CG ASP A 25 -0.062 0.366 4.515 1.00 0.00 C ATOM 396 OD1 ASP A 25 1.069 0.823 4.783 1.00 0.00 O ATOM 397 OD2 ASP A 25 -1.122 0.993 4.727 1.00 0.00 O ATOM 0 H ASP A 25 -0.868 -2.665 2.174 1.00 0.00 H new ATOM 0 HA ASP A 25 0.417 -0.081 2.052 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.201 -1.321 3.853 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.355 -1.733 4.545 1.00 0.00 H new ATOM 402 N HIS A 26 2.739 -0.945 1.705 1.00 0.00 N ATOM 403 CA HIS A 26 4.161 -1.269 1.675 1.00 0.00 C ATOM 404 C HIS A 26 4.797 -1.079 3.050 1.00 0.00 C ATOM 405 O HIS A 26 5.817 -1.696 3.362 1.00 0.00 O ATOM 406 CB HIS A 26 4.877 -0.397 0.641 1.00 0.00 C ATOM 407 CG HIS A 26 5.894 -1.140 -0.168 1.00 0.00 C ATOM 408 ND1 HIS A 26 5.605 -2.296 -0.863 1.00 0.00 N ATOM 409 CD2 HIS A 26 7.204 -0.886 -0.393 1.00 0.00 C ATOM 410 CE1 HIS A 26 6.694 -2.721 -1.479 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.677 -1.882 -1.211 1.00 0.00 N ATOM 0 H HIS A 26 2.448 -0.261 1.006 1.00 0.00 H new ATOM 0 HA HIS A 26 4.264 -2.317 1.394 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.137 0.037 -0.031 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.367 0.431 1.153 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.772 -0.055 -0.002 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.767 -3.604 -2.096 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.634 -1.961 -1.556 1.00 0.00 H new ATOM 420 N PHE A 27 4.191 -0.223 3.866 1.00 0.00 N ATOM 421 CA PHE A 27 4.698 0.050 5.205 1.00 0.00 C ATOM 422 C PHE A 27 4.597 -1.187 6.096 1.00 0.00 C ATOM 423 O PHE A 27 5.357 -1.335 7.053 1.00 0.00 O ATOM 424 CB PHE A 27 3.930 1.212 5.836 1.00 0.00 C ATOM 425 CG PHE A 27 4.810 2.200 6.547 1.00 0.00 C ATOM 426 CD1 PHE A 27 5.673 1.785 7.548 1.00 0.00 C ATOM 427 CD2 PHE A 27 4.776 3.545 6.212 1.00 0.00 C ATOM 428 CE1 PHE A 27 6.484 2.692 8.204 1.00 0.00 C ATOM 429 CE2 PHE A 27 5.584 4.456 6.864 1.00 0.00 C ATOM 430 CZ PHE A 27 6.440 4.029 7.861 1.00 0.00 C ATOM 0 H PHE A 27 3.346 0.294 3.622 1.00 0.00 H new ATOM 0 HA PHE A 27 5.750 0.322 5.116 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.370 1.731 5.058 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.201 0.814 6.542 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.713 0.740 7.819 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.110 3.884 5.432 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.151 2.356 8.984 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.547 5.501 6.595 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.074 4.740 8.371 1.00 0.00 H new ATOM 440 N THR A 28 3.653 -2.071 5.781 1.00 0.00 N ATOM 441 CA THR A 28 3.460 -3.287 6.564 1.00 0.00 C ATOM 442 C THR A 28 3.612 -4.536 5.694 1.00 0.00 C ATOM 443 O THR A 28 4.704 -5.095 5.589 1.00 0.00 O ATOM 444 CB THR A 28 2.086 -3.271 7.240 1.00 0.00 C ATOM 445 OG1 THR A 28 1.158 -2.527 6.471 1.00 0.00 O ATOM 446 CG2 THR A 28 2.110 -2.677 8.633 1.00 0.00 C ATOM 0 H THR A 28 3.013 -1.968 4.993 1.00 0.00 H new ATOM 0 HA THR A 28 4.231 -3.319 7.333 1.00 0.00 H new ATOM 0 HB THR A 28 1.789 -4.317 7.315 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.286 -2.530 6.918 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.105 -2.696 9.054 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.780 -3.260 9.266 1.00 0.00 H new ATOM 0 HG23 THR A 28 2.463 -1.647 8.583 1.00 0.00 H new ATOM 454 N ARG A 29 2.516 -4.975 5.076 1.00 0.00 N ATOM 455 CA ARG A 29 2.538 -6.160 4.221 1.00 0.00 C ATOM 456 C ARG A 29 1.132 -6.537 3.762 1.00 0.00 C ATOM 457 O ARG A 29 0.953 -7.080 2.672 1.00 0.00 O ATOM 458 CB ARG A 29 3.171 -7.343 4.960 1.00 0.00 C ATOM 459 CG ARG A 29 2.640 -7.530 6.373 1.00 0.00 C ATOM 460 CD ARG A 29 3.754 -7.458 7.407 1.00 0.00 C ATOM 461 NE ARG A 29 3.234 -7.461 8.771 1.00 0.00 N ATOM 462 CZ ARG A 29 2.703 -8.529 9.362 1.00 0.00 C ATOM 463 NH1 ARG A 29 2.618 -9.683 8.710 1.00 0.00 N ATOM 464 NH2 ARG A 29 2.253 -8.444 10.607 1.00 0.00 N ATOM 0 H ARG A 29 1.602 -4.528 5.152 1.00 0.00 H new ATOM 0 HA ARG A 29 3.137 -5.921 3.342 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.993 -8.255 4.390 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.251 -7.199 5.002 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.895 -6.763 6.586 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.136 -8.493 6.448 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.428 -8.304 7.274 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.342 -6.554 7.245 1.00 0.00 H new ATOM 0 HE ARG A 29 3.280 -6.592 9.303 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.961 -9.754 7.752 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.210 -10.498 9.167 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.314 -7.560 11.112 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.846 -9.263 11.059 1.00 0.00 H new ATOM 478 N THR A 30 0.136 -6.248 4.596 1.00 0.00 N ATOM 479 CA THR A 30 -1.248 -6.563 4.261 1.00 0.00 C ATOM 480 C THR A 30 -1.738 -5.675 3.129 1.00 0.00 C ATOM 481 O THR A 30 -1.088 -4.692 2.773 1.00 0.00 O ATOM 482 CB THR A 30 -2.151 -6.380 5.481 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.545 -6.924 6.640 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.512 -7.027 5.320 1.00 0.00 C ATOM 0 H THR A 30 0.261 -5.799 5.503 1.00 0.00 H new ATOM 0 HA THR A 30 -1.289 -7.604 3.941 1.00 0.00 H new ATOM 0 HB THR A 30 -2.290 -5.304 5.580 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.137 -6.795 7.410 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.103 -6.860 6.221 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.024 -6.589 4.463 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.389 -8.098 5.160 1.00 0.00 H new ATOM 492 N THR A 31 -2.886 -6.024 2.559 1.00 0.00 N ATOM 493 CA THR A 31 -3.446 -5.250 1.464 1.00 0.00 C ATOM 494 C THR A 31 -4.884 -4.856 1.731 1.00 0.00 C ATOM 495 O THR A 31 -5.565 -5.446 2.571 1.00 0.00 O ATOM 496 CB THR A 31 -3.400 -6.040 0.162 1.00 0.00 C ATOM 497 OG1 THR A 31 -2.152 -6.690 0.004 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.638 -5.182 -1.062 1.00 0.00 C ATOM 0 H THR A 31 -3.442 -6.833 2.837 1.00 0.00 H new ATOM 0 HA THR A 31 -2.838 -4.349 1.378 1.00 0.00 H new ATOM 0 HB THR A 31 -4.207 -6.769 0.238 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.149 -7.191 -0.838 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.593 -5.803 -1.956 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.621 -4.715 -0.994 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.872 -4.408 -1.118 1.00 0.00 H new ATOM 506 N THR A 32 -5.345 -3.869 0.980 1.00 0.00 N ATOM 507 CA THR A 32 -6.708 -3.404 1.098 1.00 0.00 C ATOM 508 C THR A 32 -7.309 -3.183 -0.288 1.00 0.00 C ATOM 509 O THR A 32 -6.724 -2.518 -1.143 1.00 0.00 O ATOM 510 CB THR A 32 -6.776 -2.126 1.935 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.543 -2.334 3.106 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.376 -0.952 1.197 1.00 0.00 C ATOM 0 H THR A 32 -4.789 -3.376 0.281 1.00 0.00 H new ATOM 0 HA THR A 32 -7.293 -4.167 1.610 1.00 0.00 H new ATOM 0 HB THR A 32 -5.740 -1.888 2.176 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.573 -1.506 3.629 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.392 -0.081 1.852 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.775 -0.732 0.314 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.394 -1.196 0.892 1.00 0.00 H new ATOM 520 N TRP A 33 -8.469 -3.773 -0.495 1.00 0.00 N ATOM 521 CA TRP A 33 -9.176 -3.692 -1.755 1.00 0.00 C ATOM 522 C TRP A 33 -10.527 -4.396 -1.633 1.00 0.00 C ATOM 523 O TRP A 33 -11.504 -4.023 -2.281 1.00 0.00 O ATOM 524 CB TRP A 33 -8.334 -4.358 -2.838 1.00 0.00 C ATOM 525 CG TRP A 33 -8.458 -5.852 -2.844 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.992 -6.632 -3.827 1.00 0.00 C ATOM 527 CD2 TRP A 33 -8.050 -6.740 -1.800 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.943 -7.955 -3.458 1.00 0.00 N ATOM 529 CE2 TRP A 33 -8.368 -8.045 -2.215 1.00 0.00 C ATOM 530 CE3 TRP A 33 -7.447 -6.557 -0.552 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -8.101 -9.160 -1.426 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -7.185 -7.660 0.227 1.00 0.00 C ATOM 533 CH2 TRP A 33 -7.511 -8.944 -0.209 1.00 0.00 C ATOM 0 H TRP A 33 -8.951 -4.327 0.213 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.348 -2.648 -2.018 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.633 -3.971 -3.812 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.288 -4.087 -2.695 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.395 -6.264 -4.759 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.279 -8.740 -4.016 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.191 -5.567 -0.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.349 -10.156 -1.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.719 -7.530 1.193 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.293 -9.788 0.428 1.00 0.00 H new ATOM 544 N GLN A 34 -10.552 -5.427 -0.789 1.00 0.00 N ATOM 545 CA GLN A 34 -11.754 -6.214 -0.554 1.00 0.00 C ATOM 546 C GLN A 34 -12.474 -5.736 0.704 1.00 0.00 C ATOM 547 O GLN A 34 -11.908 -5.000 1.513 1.00 0.00 O ATOM 548 CB GLN A 34 -11.390 -7.700 -0.423 1.00 0.00 C ATOM 549 CG GLN A 34 -11.796 -8.531 -1.629 1.00 0.00 C ATOM 550 CD GLN A 34 -13.101 -9.275 -1.414 1.00 0.00 C ATOM 551 OE1 GLN A 34 -13.109 -10.490 -1.210 1.00 0.00 O ATOM 552 NE2 GLN A 34 -14.210 -8.549 -1.456 1.00 0.00 N ATOM 0 H GLN A 34 -9.741 -5.736 -0.253 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.425 -6.085 -1.403 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -10.314 -7.791 -0.274 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.870 -8.107 0.467 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.892 -7.880 -2.498 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.006 -9.248 -1.854 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.156 -7.545 -1.628 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -15.117 -8.995 -1.316 1.00 0.00 H new