USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 Set 1.1: A 3 THR OG1 : rot 28:sc= 0.844 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -1.49 K(o=-0.64,f=-1.8) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0467 X(o=-0.047,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N THR A 3 -6.172 -4.587 -2.307 1.00 0.00 N ATOM 29 CA THR A 3 -5.549 -3.349 -2.753 1.00 0.00 C ATOM 30 C THR A 3 -6.174 -2.135 -2.073 1.00 0.00 C ATOM 31 O THR A 3 -5.466 -1.183 -1.756 1.00 0.00 O ATOM 32 CB THR A 3 -5.658 -3.277 -4.285 1.00 0.00 C ATOM 33 OG1 THR A 3 -4.802 -2.260 -4.764 1.00 0.00 O ATOM 34 CG2 THR A 3 -7.079 -2.969 -4.774 1.00 0.00 C ATOM 0 HA THR A 3 -4.496 -3.340 -2.470 1.00 0.00 H new ATOM 0 HB THR A 3 -5.377 -4.259 -4.666 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.049 -2.148 -4.146 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.089 -2.932 -5.863 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.759 -3.749 -4.431 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.401 -2.007 -4.375 1.00 0.00 H new ATOM 42 N THR A 4 -7.481 -2.174 -1.797 1.00 0.00 N ATOM 43 CA THR A 4 -8.108 -1.172 -0.950 1.00 0.00 C ATOM 44 C THR A 4 -7.542 -1.310 0.466 1.00 0.00 C ATOM 45 O THR A 4 -7.412 -0.317 1.180 1.00 0.00 O ATOM 46 CB THR A 4 -9.632 -1.364 -0.966 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.080 -1.463 -2.303 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.338 -0.176 -0.302 1.00 0.00 C ATOM 0 H THR A 4 -8.118 -2.888 -2.149 1.00 0.00 H new ATOM 0 HA THR A 4 -7.896 -0.168 -1.318 1.00 0.00 H new ATOM 0 HB THR A 4 -9.868 -2.274 -0.415 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.052 -1.587 -2.314 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.416 -0.334 -0.325 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.006 -0.088 0.733 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.094 0.740 -0.841 1.00 0.00 H new ATOM 56 N PHE A 5 -7.168 -2.539 0.846 1.00 0.00 N ATOM 57 CA PHE A 5 -6.547 -2.807 2.127 1.00 0.00 C ATOM 58 C PHE A 5 -5.219 -2.083 2.250 1.00 0.00 C ATOM 59 O PHE A 5 -5.043 -1.347 3.221 1.00 0.00 O ATOM 60 CB PHE A 5 -6.415 -4.325 2.345 1.00 0.00 C ATOM 61 CG PHE A 5 -5.414 -4.623 3.444 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.627 -4.024 4.701 1.00 0.00 C ATOM 63 CD2 PHE A 5 -4.107 -4.988 3.070 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.537 -3.649 5.500 1.00 0.00 C ATOM 65 CE2 PHE A 5 -3.018 -4.639 3.883 1.00 0.00 C ATOM 66 CZ PHE A 5 -3.226 -3.941 5.085 1.00 0.00 C ATOM 0 H PHE A 5 -7.292 -3.368 0.265 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.185 -2.418 2.921 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.386 -4.746 2.607 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.099 -4.804 1.419 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.634 -3.853 5.051 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.942 -5.538 2.155 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.705 -3.135 6.435 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.016 -4.908 3.584 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.384 -3.631 5.686 1.00 0.00 H new ATOM 76 N HIS A 6 -4.285 -2.287 1.322 1.00 0.00 N ATOM 77 CA HIS A 6 -2.935 -1.803 1.633 1.00 0.00 C ATOM 78 C HIS A 6 -2.882 -0.277 1.637 1.00 0.00 C ATOM 79 O HIS A 6 -2.122 0.319 2.393 1.00 0.00 O ATOM 80 CB HIS A 6 -1.841 -2.381 0.727 1.00 0.00 C ATOM 81 CG HIS A 6 -2.156 -2.461 -0.738 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.750 -3.544 -1.517 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.585 -1.464 -1.559 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.952 -3.152 -2.778 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.466 -1.912 -2.858 1.00 0.00 N ATOM 0 H HIS A 6 -4.414 -2.745 0.420 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.719 -2.170 2.636 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.942 -1.777 0.850 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.601 -3.384 1.079 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.380 -4.438 -1.195 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.952 -0.497 -1.249 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.727 -3.764 -3.639 1.00 0.00 H new ATOM 94 N GLN A 7 -3.816 0.331 0.928 1.00 0.00 N ATOM 95 CA GLN A 7 -4.177 1.731 0.873 1.00 0.00 C ATOM 96 C GLN A 7 -4.515 2.273 2.289 1.00 0.00 C ATOM 97 O GLN A 7 -5.040 3.372 2.392 1.00 0.00 O ATOM 98 CB GLN A 7 -5.429 1.891 -0.040 1.00 0.00 C ATOM 99 CG GLN A 7 -5.146 3.018 -0.996 1.00 0.00 C ATOM 100 CD GLN A 7 -6.389 3.530 -1.715 1.00 0.00 C ATOM 101 OE1 GLN A 7 -6.443 3.524 -2.943 1.00 0.00 O ATOM 102 NE2 GLN A 7 -7.384 3.983 -0.955 1.00 0.00 N ATOM 0 H GLN A 7 -4.409 -0.214 0.303 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.333 2.295 0.476 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.629 0.967 -0.583 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.315 2.107 0.557 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.687 3.842 -0.449 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.420 2.683 -1.736 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.297 3.969 0.061 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.234 4.344 -1.389 1.00 0.00 H new ATOM 111 N ALA A 8 -4.433 1.480 3.366 1.00 0.00 N ATOM 112 CA ALA A 8 -4.562 1.878 4.755 1.00 0.00 C ATOM 113 C ALA A 8 -3.304 1.733 5.593 1.00 0.00 C ATOM 114 O ALA A 8 -3.466 1.615 6.808 1.00 0.00 O ATOM 115 CB ALA A 8 -5.635 0.977 5.359 1.00 0.00 C ATOM 0 H ALA A 8 -4.263 0.479 3.272 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.799 2.942 4.766 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.776 1.232 6.409 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.573 1.118 4.822 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.324 -0.064 5.277 1.00 0.00 H new ATOM 121 N LEU A 9 -2.089 1.650 5.036 1.00 0.00 N ATOM 122 CA LEU A 9 -1.055 1.012 5.838 1.00 0.00 C ATOM 123 C LEU A 9 -0.709 1.905 7.016 1.00 0.00 C ATOM 124 O LEU A 9 -0.820 1.518 8.178 1.00 0.00 O ATOM 125 CB LEU A 9 0.155 0.633 4.953 1.00 0.00 C ATOM 126 CG LEU A 9 0.011 -0.815 4.413 1.00 0.00 C ATOM 127 CD1 LEU A 9 0.629 -0.988 3.029 1.00 0.00 C ATOM 128 CD2 LEU A 9 0.763 -1.830 5.277 1.00 0.00 C ATOM 0 H LEU A 9 -1.817 1.987 4.112 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.416 0.072 6.256 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.234 1.331 4.119 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.075 0.721 5.530 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.066 -0.985 4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.500 -2.019 2.699 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.137 -0.317 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.692 -0.751 3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.634 -2.829 4.861 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.823 -1.579 5.294 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.368 -1.806 6.293 1.00 0.00 H new ATOM 140 N LEU A 10 -0.382 3.128 6.654 1.00 0.00 N ATOM 141 CA LEU A 10 -0.222 4.290 7.517 1.00 0.00 C ATOM 142 C LEU A 10 -1.051 5.480 7.023 1.00 0.00 C ATOM 143 O LEU A 10 -0.908 6.592 7.529 1.00 0.00 O ATOM 144 CB LEU A 10 1.245 4.698 7.577 1.00 0.00 C ATOM 145 CG LEU A 10 2.074 3.456 7.895 1.00 0.00 C ATOM 146 CD1 LEU A 10 2.699 2.933 6.616 1.00 0.00 C ATOM 147 CD2 LEU A 10 3.163 3.791 8.910 1.00 0.00 C ATOM 0 H LEU A 10 -0.207 3.358 5.676 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.575 4.011 8.510 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.558 5.131 6.627 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.396 5.461 8.340 1.00 0.00 H new ATOM 0 HG LEU A 10 1.427 2.691 8.324 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.292 2.046 6.837 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.913 2.676 5.906 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.341 3.701 6.185 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.746 2.896 9.127 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.818 4.560 8.500 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.704 4.157 9.829 1.00 0.00 H new ATOM 159 N ASP A 11 -1.883 5.246 6.006 1.00 0.00 N ATOM 160 CA ASP A 11 -2.552 6.267 5.193 1.00 0.00 C ATOM 161 C ASP A 11 -3.191 5.540 4.004 1.00 0.00 C ATOM 162 O ASP A 11 -2.929 4.350 3.848 1.00 0.00 O ATOM 163 CB ASP A 11 -1.531 7.296 4.657 1.00 0.00 C ATOM 164 CG ASP A 11 -1.916 8.751 4.912 1.00 0.00 C ATOM 165 OD1 ASP A 11 -1.945 9.541 3.972 1.00 0.00 O ATOM 166 OD2 ASP A 11 -2.193 9.085 6.205 1.00 0.00 O ATOM 0 H ASP A 11 -2.120 4.298 5.713 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.291 6.799 5.792 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.562 7.103 5.117 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.411 7.146 3.584 1.00 0.00 H new ATOM 172 N PRO A 12 -3.918 6.260 3.127 1.00 0.00 N ATOM 173 CA PRO A 12 -3.989 6.051 1.676 1.00 0.00 C ATOM 174 C PRO A 12 -2.738 5.506 1.030 1.00 0.00 C ATOM 175 O PRO A 12 -2.386 4.357 1.294 1.00 0.00 O ATOM 176 CB PRO A 12 -4.451 7.413 1.145 1.00 0.00 C ATOM 177 CG PRO A 12 -5.445 7.839 2.218 1.00 0.00 C ATOM 178 CD PRO A 12 -4.726 7.414 3.495 1.00 0.00 C ATOM 0 HA PRO A 12 -4.679 5.248 1.419 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.625 8.117 1.049 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.917 7.333 0.163 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.637 8.912 2.195 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.407 7.340 2.105 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.103 8.221 3.881 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.439 7.159 4.279 1.00 0.00 H new ATOM 186 N ARG A 13 -2.106 6.241 0.116 1.00 0.00 N ATOM 187 CA ARG A 13 -1.244 5.521 -0.806 1.00 0.00 C ATOM 188 C ARG A 13 0.229 5.674 -0.449 1.00 0.00 C ATOM 189 O ARG A 13 1.121 5.627 -1.294 1.00 0.00 O ATOM 190 CB ARG A 13 -1.589 5.927 -2.231 1.00 0.00 C ATOM 191 CG ARG A 13 -3.105 6.045 -2.475 1.00 0.00 C ATOM 192 CD ARG A 13 -3.426 6.020 -3.974 1.00 0.00 C ATOM 193 NE ARG A 13 -2.710 7.072 -4.697 1.00 0.00 N ATOM 194 CZ ARG A 13 -2.593 7.102 -6.033 1.00 0.00 C ATOM 195 NH1 ARG A 13 -3.300 6.268 -6.811 1.00 0.00 N ATOM 196 NH2 ARG A 13 -1.746 7.969 -6.591 1.00 0.00 N ATOM 0 H ARG A 13 -2.166 7.252 -0.001 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.426 4.450 -0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.115 6.883 -2.455 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.172 5.195 -2.922 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.622 5.226 -1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.476 6.971 -2.036 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.159 5.047 -4.387 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.499 6.144 -4.119 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.277 7.821 -4.157 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.940 5.596 -6.388 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.197 6.306 -7.825 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.198 8.597 -6.003 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.646 8.003 -7.606 1.00 0.00 H new ATOM 210 N VAL A 14 0.422 5.688 0.866 1.00 0.00 N ATOM 211 CA VAL A 14 1.639 5.335 1.570 1.00 0.00 C ATOM 212 C VAL A 14 1.981 3.881 1.257 1.00 0.00 C ATOM 213 O VAL A 14 3.137 3.483 1.288 1.00 0.00 O ATOM 214 CB VAL A 14 1.424 5.540 3.059 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.289 4.665 3.569 1.00 0.00 C ATOM 216 CG2 VAL A 14 2.702 5.177 3.817 1.00 0.00 C ATOM 0 H VAL A 14 -0.321 5.966 1.507 1.00 0.00 H new ATOM 0 HA VAL A 14 2.470 5.965 1.252 1.00 0.00 H new ATOM 0 HB VAL A 14 1.169 6.587 3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.155 4.830 4.638 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.631 4.920 3.044 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.529 3.617 3.391 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.546 5.325 4.886 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.953 4.133 3.628 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.519 5.814 3.478 1.00 0.00 H new ATOM 226 N ARG A 15 0.935 3.110 0.953 1.00 0.00 N ATOM 227 CA ARG A 15 0.966 1.717 0.545 1.00 0.00 C ATOM 228 C ARG A 15 2.121 1.471 -0.437 1.00 0.00 C ATOM 229 O ARG A 15 2.847 0.494 -0.279 1.00 0.00 O ATOM 230 CB ARG A 15 -0.405 1.332 -0.051 1.00 0.00 C ATOM 231 CG ARG A 15 -0.788 2.052 -1.340 1.00 0.00 C ATOM 232 CD ARG A 15 -0.521 1.234 -2.612 1.00 0.00 C ATOM 233 NE ARG A 15 -1.425 1.635 -3.697 1.00 0.00 N ATOM 234 CZ ARG A 15 -1.177 2.567 -4.635 1.00 0.00 C ATOM 235 NH1 ARG A 15 -0.056 3.302 -4.603 1.00 0.00 N ATOM 236 NH2 ARG A 15 -2.066 2.765 -5.618 1.00 0.00 N ATOM 0 H ARG A 15 -0.017 3.474 0.990 1.00 0.00 H new ATOM 0 HA ARG A 15 1.149 1.079 1.409 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.411 0.259 -0.240 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.174 1.528 0.696 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.847 2.309 -1.300 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.235 2.989 -1.399 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.513 1.372 -2.927 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.651 0.173 -2.400 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.327 1.162 -3.744 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.626 3.159 -3.858 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.114 4.004 -5.323 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.922 2.211 -5.651 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.887 3.469 -6.334 1.00 0.00 H new ATOM 250 N GLY A 16 2.341 2.381 -1.398 1.00 0.00 N ATOM 251 CA GLY A 16 3.385 2.296 -2.404 1.00 0.00 C ATOM 252 C GLY A 16 4.773 2.100 -1.792 1.00 0.00 C ATOM 253 O GLY A 16 5.593 1.373 -2.349 1.00 0.00 O ATOM 0 H GLY A 16 1.771 3.222 -1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.169 1.468 -3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.381 3.206 -3.005 1.00 0.00 H new ATOM 257 N LEU A 17 5.040 2.744 -0.648 1.00 0.00 N ATOM 258 CA LEU A 17 6.321 2.808 0.007 1.00 0.00 C ATOM 259 C LEU A 17 6.540 1.589 0.892 1.00 0.00 C ATOM 260 O LEU A 17 7.412 1.635 1.761 1.00 0.00 O ATOM 261 CB LEU A 17 6.362 4.047 0.892 1.00 0.00 C ATOM 262 CG LEU A 17 6.524 5.356 0.128 1.00 0.00 C ATOM 263 CD1 LEU A 17 5.250 5.641 -0.650 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.788 6.487 1.124 1.00 0.00 C ATOM 0 H LEU A 17 4.319 3.257 -0.140 1.00 0.00 H new ATOM 0 HA LEU A 17 7.097 2.842 -0.757 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.443 4.092 1.477 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.186 3.948 1.599 1.00 0.00 H new ATOM 0 HG LEU A 17 7.361 5.282 -0.566 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.360 6.576 -1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.063 4.828 -1.352 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.412 5.723 0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.905 7.427 0.585 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.948 6.567 1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.699 6.274 1.683 1.00 0.00 H new ATOM 276 N TYR A 18 5.751 0.521 0.714 1.00 0.00 N ATOM 277 CA TYR A 18 5.677 -0.447 1.801 1.00 0.00 C ATOM 278 C TYR A 18 5.640 -1.878 1.290 1.00 0.00 C ATOM 279 O TYR A 18 5.284 -2.795 2.029 1.00 0.00 O ATOM 280 CB TYR A 18 4.417 -0.092 2.620 1.00 0.00 C ATOM 281 CG TYR A 18 4.776 0.485 3.965 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.795 -0.128 4.712 1.00 0.00 C ATOM 283 CD2 TYR A 18 4.649 1.884 4.005 1.00 0.00 C ATOM 284 CE1 TYR A 18 6.796 0.663 5.301 1.00 0.00 C ATOM 285 CE2 TYR A 18 5.649 2.680 4.578 1.00 0.00 C ATOM 286 CZ TYR A 18 6.725 2.067 5.239 1.00 0.00 C ATOM 287 OH TYR A 18 7.706 2.832 5.798 1.00 0.00 O ATOM 0 H TYR A 18 5.192 0.317 -0.115 1.00 0.00 H new ATOM 0 HA TYR A 18 6.569 -0.393 2.425 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.812 0.625 2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.808 -0.985 2.757 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.809 -1.201 4.833 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.769 2.351 3.589 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.626 0.190 5.805 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.593 3.756 4.512 1.00 0.00 H new ATOM 0 HH TYR A 18 7.499 3.780 5.662 1.00 0.00 H new ATOM 297 N PHE A 19 6.097 -2.069 0.055 1.00 0.00 N ATOM 298 CA PHE A 19 6.344 -3.362 -0.515 1.00 0.00 C ATOM 299 C PHE A 19 7.696 -3.332 -1.246 1.00 0.00 C ATOM 300 O PHE A 19 7.739 -3.360 -2.476 1.00 0.00 O ATOM 301 CB PHE A 19 5.160 -3.718 -1.430 1.00 0.00 C ATOM 302 CG PHE A 19 3.861 -2.947 -1.216 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.969 -3.293 -0.178 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.481 -1.951 -2.137 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.659 -2.791 -0.184 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.152 -1.510 -2.190 1.00 0.00 C ATOM 307 CZ PHE A 19 1.238 -1.950 -1.225 1.00 0.00 C ATOM 0 H PHE A 19 6.307 -1.300 -0.582 1.00 0.00 H new ATOM 0 HA PHE A 19 6.415 -4.140 0.245 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.475 -3.571 -2.463 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.947 -4.780 -1.310 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.295 -3.944 0.620 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.216 -1.526 -2.804 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.976 -3.051 0.611 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.835 -0.835 -2.971 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.205 -1.641 -1.282 1.00 0.00 H new ATOM 317 N PRO A 20 8.815 -3.284 -0.497 1.00 0.00 N ATOM 318 CA PRO A 20 10.162 -3.459 -1.029 1.00 0.00 C ATOM 319 C PRO A 20 10.278 -4.697 -1.924 1.00 0.00 C ATOM 320 O PRO A 20 9.513 -5.651 -1.780 1.00 0.00 O ATOM 321 CB PRO A 20 11.078 -3.583 0.191 1.00 0.00 C ATOM 322 CG PRO A 20 10.340 -2.804 1.273 1.00 0.00 C ATOM 323 CD PRO A 20 8.867 -3.012 0.934 1.00 0.00 C ATOM 0 HA PRO A 20 10.435 -2.615 -1.663 1.00 0.00 H new ATOM 0 HB2 PRO A 20 11.226 -4.624 0.477 1.00 0.00 H new ATOM 0 HB3 PRO A 20 12.065 -3.162 -0.004 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.578 -3.179 2.268 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.608 -1.748 1.258 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.450 -3.842 1.504 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.281 -2.128 1.184 1.00 0.00 H new ATOM 331 N ALA A 21 11.253 -4.682 -2.841 1.00 0.00 N ATOM 332 CA ALA A 21 11.487 -5.749 -3.804 1.00 0.00 C ATOM 333 C ALA A 21 12.292 -6.871 -3.145 1.00 0.00 C ATOM 334 O ALA A 21 13.404 -7.192 -3.558 1.00 0.00 O ATOM 335 CB ALA A 21 12.227 -5.163 -5.007 1.00 0.00 C ATOM 0 H ALA A 21 11.912 -3.908 -2.931 1.00 0.00 H new ATOM 0 HA ALA A 21 10.543 -6.174 -4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.411 -5.949 -5.739 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.621 -4.379 -5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 21 13.178 -4.742 -4.680 1.00 0.00 H new