USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.699 (180deg=-0.699) USER MOD Single : A 5 HIS : no HD1:sc= -1.41 K(o=-1.4,f=-3.2!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -1.45! USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.829 2.315 -2.980 1.00 0.00 N ATOM 2 CA GLY A 1 -1.654 2.785 -4.080 1.00 0.00 C ATOM 3 C GLY A 1 -1.051 2.382 -5.427 1.00 0.00 C ATOM 4 O GLY A 1 -1.771 1.965 -6.334 1.00 0.00 O ATOM 0 H3 GLY A 1 -1.259 2.601 -2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.658 2.372 -3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.750 3.870 -4.030 1.00 0.00 H new ATOM 8 N GLY A 2 0.263 2.521 -5.516 1.00 0.00 N ATOM 9 CA GLY A 2 0.971 2.177 -6.738 1.00 0.00 C ATOM 10 C GLY A 2 2.484 2.173 -6.513 1.00 0.00 C ATOM 11 O GLY A 2 2.962 1.684 -5.490 1.00 0.00 O ATOM 0 H GLY A 2 0.857 2.867 -4.762 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.649 1.195 -7.085 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.718 2.891 -7.522 1.00 0.00 H new ATOM 15 N ALA A 3 3.196 2.723 -7.485 1.00 0.00 N ATOM 16 CA ALA A 3 4.646 2.791 -7.406 1.00 0.00 C ATOM 17 C ALA A 3 5.053 3.293 -6.020 1.00 0.00 C ATOM 18 O ALA A 3 5.801 2.624 -5.308 1.00 0.00 O ATOM 19 CB ALA A 3 5.178 3.682 -8.530 1.00 0.00 C ATOM 0 H ALA A 3 2.796 3.126 -8.332 1.00 0.00 H new ATOM 0 HA ALA A 3 5.085 1.802 -7.540 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.265 3.733 -8.470 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.886 3.265 -9.494 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.762 4.684 -8.428 1.00 0.00 H new ATOM 25 N GLY A 4 4.545 4.468 -5.679 1.00 0.00 N ATOM 26 CA GLY A 4 4.848 5.068 -4.390 1.00 0.00 C ATOM 27 C GLY A 4 6.235 4.647 -3.901 1.00 0.00 C ATOM 28 O GLY A 4 7.146 4.450 -4.703 1.00 0.00 O ATOM 0 H GLY A 4 3.926 5.021 -6.272 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.801 6.154 -4.471 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.095 4.770 -3.660 1.00 0.00 H new ATOM 32 N HIS A 5 6.351 4.525 -2.587 1.00 0.00 N ATOM 33 CA HIS A 5 7.612 4.131 -1.982 1.00 0.00 C ATOM 34 C HIS A 5 7.347 3.183 -0.811 1.00 0.00 C ATOM 35 O HIS A 5 7.925 2.100 -0.741 1.00 0.00 O ATOM 36 CB HIS A 5 8.427 5.361 -1.575 1.00 0.00 C ATOM 37 CG HIS A 5 8.797 6.262 -2.729 1.00 0.00 C ATOM 38 ND1 HIS A 5 7.864 7.009 -3.426 1.00 0.00 N ATOM 39 CD2 HIS A 5 10.007 6.527 -3.300 1.00 0.00 C ATOM 40 CE1 HIS A 5 8.495 7.690 -4.371 1.00 0.00 C ATOM 41 NE2 HIS A 5 9.823 7.389 -4.292 1.00 0.00 N ATOM 0 H HIS A 5 5.593 4.692 -1.925 1.00 0.00 H new ATOM 0 HA HIS A 5 8.215 3.591 -2.712 1.00 0.00 H new ATOM 0 HB2 HIS A 5 7.857 5.937 -0.846 1.00 0.00 H new ATOM 0 HB3 HIS A 5 9.339 5.031 -1.078 1.00 0.00 H new ATOM 0 HD2 HIS A 5 10.954 6.107 -2.996 1.00 0.00 H new ATOM 0 HE1 HIS A 5 8.038 8.365 -5.080 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.554 7.765 -4.896 1.00 0.00 H new ATOM 49 N VAL A 6 6.470 3.624 0.079 1.00 0.00 N ATOM 50 CA VAL A 6 6.120 2.828 1.243 1.00 0.00 C ATOM 51 C VAL A 6 4.964 1.892 0.886 1.00 0.00 C ATOM 52 O VAL A 6 4.239 2.134 -0.078 1.00 0.00 O ATOM 53 CB VAL A 6 5.804 3.743 2.428 1.00 0.00 C ATOM 54 CG1 VAL A 6 6.847 4.857 2.553 1.00 0.00 C ATOM 55 CG2 VAL A 6 4.394 4.324 2.311 1.00 0.00 C ATOM 0 H VAL A 6 5.991 4.523 0.017 1.00 0.00 H new ATOM 0 HA VAL A 6 6.961 2.205 1.546 1.00 0.00 H new ATOM 0 HB VAL A 6 5.844 3.142 3.336 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.600 5.493 3.403 1.00 0.00 H new ATOM 0 HG12 VAL A 6 7.833 4.417 2.704 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.852 5.455 1.641 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.195 4.971 3.166 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.314 4.904 1.391 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.666 3.513 2.293 1.00 0.00 H new ATOM 65 N PRO A 7 4.823 0.815 1.704 1.00 0.00 N ATOM 66 CA PRO A 7 3.766 -0.159 1.485 1.00 0.00 C ATOM 67 C PRO A 7 2.410 0.396 1.924 1.00 0.00 C ATOM 68 O PRO A 7 2.319 1.104 2.926 1.00 0.00 O ATOM 69 CB PRO A 7 4.191 -1.385 2.275 1.00 0.00 C ATOM 70 CG PRO A 7 5.225 -0.898 3.277 1.00 0.00 C ATOM 71 CD PRO A 7 5.661 0.496 2.856 1.00 0.00 C ATOM 0 HA PRO A 7 3.634 -0.407 0.432 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.339 -1.837 2.782 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.612 -2.146 1.618 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.803 -0.879 4.282 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.080 -1.574 3.303 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.517 1.216 3.662 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.719 0.518 2.594 1.00 0.00 H new ATOM 79 N GLU A 8 1.388 0.053 1.153 1.00 0.00 N ATOM 80 CA GLU A 8 0.041 0.508 1.450 1.00 0.00 C ATOM 81 C GLU A 8 -0.626 -0.431 2.457 1.00 0.00 C ATOM 82 O GLU A 8 -1.669 -0.102 3.022 1.00 0.00 O ATOM 83 CB GLU A 8 -0.793 0.622 0.172 1.00 0.00 C ATOM 84 CG GLU A 8 -0.343 1.817 -0.671 1.00 0.00 C ATOM 85 CD GLU A 8 -1.349 2.112 -1.786 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.565 2.040 -1.559 1.00 0.00 O ATOM 0 H GLU A 8 1.466 -0.535 0.323 1.00 0.00 H new ATOM 0 HA GLU A 8 0.103 1.501 1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.700 -0.294 -0.411 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.847 0.730 0.429 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.233 2.695 -0.034 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.636 1.613 -1.104 1.00 0.00 H new ATOM 93 N TYR A 9 0.002 -1.581 2.652 1.00 0.00 N ATOM 94 CA TYR A 9 -0.517 -2.570 3.582 1.00 0.00 C ATOM 95 C TYR A 9 -0.868 -1.927 4.926 1.00 0.00 C ATOM 96 O TYR A 9 -0.015 -1.815 5.806 1.00 0.00 O ATOM 97 CB TYR A 9 0.609 -3.583 3.793 1.00 0.00 C ATOM 98 CG TYR A 9 1.241 -4.090 2.495 1.00 0.00 C ATOM 99 CD1 TYR A 9 0.439 -4.446 1.430 1.00 0.00 C ATOM 100 CD2 TYR A 9 2.614 -4.191 2.389 1.00 0.00 C ATOM 101 CE1 TYR A 9 1.033 -4.923 0.209 1.00 0.00 C ATOM 102 CE2 TYR A 9 3.209 -4.668 1.168 1.00 0.00 C ATOM 103 CZ TYR A 9 2.389 -5.010 0.138 1.00 0.00 C ATOM 104 OH TYR A 9 2.951 -5.461 -1.017 1.00 0.00 O ATOM 0 H TYR A 9 0.866 -1.850 2.182 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.423 -3.030 3.188 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.384 -3.126 4.408 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.219 -4.434 4.352 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.635 -4.367 1.513 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.242 -3.912 3.222 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.417 -5.205 -0.632 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.281 -4.752 1.072 1.00 0.00 H new ATOM 0 HH TYR A 9 3.927 -5.470 -0.925 1.00 0.00 H new ATOM 114 N PHE A 10 -2.124 -1.522 5.042 1.00 0.00 N ATOM 115 CA PHE A 10 -2.597 -0.894 6.264 1.00 0.00 C ATOM 116 C PHE A 10 -4.096 -1.131 6.457 1.00 0.00 C ATOM 117 O PHE A 10 -4.750 -0.412 7.212 1.00 0.00 O ATOM 118 CB PHE A 10 -2.344 0.608 6.122 1.00 0.00 C ATOM 119 CG PHE A 10 -2.811 1.194 4.788 1.00 0.00 C ATOM 120 CD1 PHE A 10 -3.800 0.582 4.085 1.00 0.00 C ATOM 121 CD2 PHE A 10 -2.235 2.328 4.306 1.00 0.00 C ATOM 122 CE1 PHE A 10 -4.233 1.126 2.847 1.00 0.00 C ATOM 123 CE2 PHE A 10 -2.669 2.872 3.068 1.00 0.00 C ATOM 124 CZ PHE A 10 -3.658 2.260 2.364 1.00 0.00 C ATOM 0 H PHE A 10 -2.828 -1.616 4.310 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.076 -1.314 7.124 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.851 1.130 6.934 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.277 0.799 6.237 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.257 -0.319 4.468 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.449 2.814 4.864 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.019 0.639 2.289 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.213 3.773 2.685 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.987 2.674 1.422 1.00 0.00 H new ATOM 134 N VAL A 11 -4.598 -2.141 5.761 1.00 0.00 N ATOM 135 CA VAL A 11 -6.008 -2.481 5.846 1.00 0.00 C ATOM 136 C VAL A 11 -6.150 -3.973 6.158 1.00 0.00 C ATOM 137 O VAL A 11 -5.190 -4.730 6.033 1.00 0.00 O ATOM 138 CB VAL A 11 -6.724 -2.069 4.559 1.00 0.00 C ATOM 139 CG1 VAL A 11 -8.012 -2.872 4.365 1.00 0.00 C ATOM 140 CG2 VAL A 11 -7.010 -0.565 4.548 1.00 0.00 C ATOM 0 H VAL A 11 -4.053 -2.735 5.136 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.485 -1.932 6.658 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.062 -2.291 3.722 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.501 -2.559 3.442 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.773 -3.934 4.307 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.681 -2.696 5.208 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.520 -0.298 3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.643 -0.309 5.397 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.071 -0.016 4.617 1.00 0.00 H new ATOM 150 N GLY A 12 -7.356 -4.348 6.556 1.00 0.00 N ATOM 151 CA GLY A 12 -7.637 -5.736 6.886 1.00 0.00 C ATOM 152 C GLY A 12 -7.682 -6.600 5.625 1.00 0.00 C ATOM 153 O GLY A 12 -6.954 -7.586 5.519 1.00 0.00 O ATOM 0 H GLY A 12 -8.150 -3.716 6.658 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.872 -6.115 7.564 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.590 -5.803 7.411 1.00 0.00 H new ATOM 157 N ILE A 13 -8.545 -6.201 4.702 1.00 0.00 N ATOM 158 CA ILE A 13 -8.695 -6.928 3.453 1.00 0.00 C ATOM 159 C ILE A 13 -7.361 -6.922 2.702 1.00 0.00 C ATOM 160 O ILE A 13 -6.301 -7.044 3.313 1.00 0.00 O ATOM 161 CB ILE A 13 -9.860 -6.362 2.641 1.00 0.00 C ATOM 162 CG1 ILE A 13 -9.564 -4.934 2.178 1.00 0.00 C ATOM 163 CG2 ILE A 13 -11.171 -6.450 3.426 1.00 0.00 C ATOM 164 CD1 ILE A 13 -9.965 -4.737 0.714 1.00 0.00 C ATOM 0 H ILE A 13 -9.148 -5.383 4.794 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.948 -7.970 3.646 1.00 0.00 H new ATOM 0 HB ILE A 13 -9.980 -6.972 1.746 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -10.105 -4.225 2.805 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.502 -4.721 2.299 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.983 -6.041 2.825 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -11.384 -7.492 3.662 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -11.081 -5.880 4.350 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -9.744 -3.714 0.411 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -9.405 -5.430 0.087 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.032 -4.926 0.600 1.00 0.00 H new ATOM 176 N GLY A 14 -7.460 -6.780 1.389 1.00 0.00 N ATOM 177 CA GLY A 14 -6.275 -6.757 0.548 1.00 0.00 C ATOM 178 C GLY A 14 -6.266 -5.522 -0.353 1.00 0.00 C ATOM 179 O GLY A 14 -5.681 -5.542 -1.437 1.00 0.00 O ATOM 0 H GLY A 14 -8.342 -6.680 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.382 -6.762 1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.242 -7.658 -0.064 1.00 0.00 H new ATOM 183 N THR A 15 -6.919 -4.474 0.126 1.00 0.00 N ATOM 184 CA THR A 15 -6.994 -3.231 -0.623 1.00 0.00 C ATOM 185 C THR A 15 -5.591 -2.744 -0.989 1.00 0.00 C ATOM 186 O THR A 15 -5.304 -2.488 -2.157 1.00 0.00 O ATOM 187 CB THR A 15 -7.789 -2.223 0.211 1.00 0.00 C ATOM 188 OG1 THR A 15 -8.973 -2.002 -0.549 1.00 0.00 O ATOM 189 CG2 THR A 15 -7.118 -0.849 0.264 1.00 0.00 C ATOM 0 H THR A 15 -7.402 -4.460 1.025 1.00 0.00 H new ATOM 0 HA THR A 15 -7.513 -3.371 -1.571 1.00 0.00 H new ATOM 0 HB THR A 15 -7.912 -2.606 1.224 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.548 -1.361 -0.080 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.722 -0.172 0.868 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.127 -0.945 0.708 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.026 -0.450 -0.746 1.00 0.00 H new ATOM 197 N PRO A 16 -4.731 -2.626 0.059 1.00 0.00 N ATOM 198 CA PRO A 16 -3.366 -2.174 -0.140 1.00 0.00 C ATOM 199 C PRO A 16 -2.508 -3.277 -0.764 1.00 0.00 C ATOM 200 O PRO A 16 -2.152 -4.245 -0.094 1.00 0.00 O ATOM 201 CB PRO A 16 -2.883 -1.756 1.239 1.00 0.00 C ATOM 202 CG PRO A 16 -3.827 -2.420 2.229 1.00 0.00 C ATOM 203 CD PRO A 16 -5.037 -2.919 1.456 1.00 0.00 C ATOM 0 HA PRO A 16 -3.298 -1.341 -0.840 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.854 -2.075 1.406 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.902 -0.672 1.348 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.329 -3.247 2.735 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.132 -1.712 3.000 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.194 -3.986 1.612 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.948 -2.413 1.776 1.00 0.00 H new ATOM 211 N ILE A 17 -2.202 -3.094 -2.041 1.00 0.00 N ATOM 212 CA ILE A 17 -1.393 -4.062 -2.762 1.00 0.00 C ATOM 213 C ILE A 17 -0.289 -3.329 -3.526 1.00 0.00 C ATOM 214 O ILE A 17 0.369 -3.912 -4.386 1.00 0.00 O ATOM 215 CB ILE A 17 -2.276 -4.941 -3.650 1.00 0.00 C ATOM 216 CG1 ILE A 17 -3.555 -5.350 -2.918 1.00 0.00 C ATOM 217 CG2 ILE A 17 -1.499 -6.154 -4.167 1.00 0.00 C ATOM 218 CD1 ILE A 17 -4.517 -6.077 -3.861 1.00 0.00 C ATOM 0 H ILE A 17 -2.500 -2.290 -2.594 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.902 -4.742 -2.066 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.576 -4.356 -4.519 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.306 -5.997 -2.077 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.042 -4.466 -2.507 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.150 -6.762 -4.795 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.643 -5.816 -4.751 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.150 -6.749 -3.323 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.418 -6.357 -3.316 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.783 -5.419 -4.688 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.036 -6.974 -4.251 1.00 0.00 H new ATOM 230 N SER A 18 -0.119 -2.060 -3.184 1.00 0.00 N ATOM 231 CA SER A 18 0.895 -1.241 -3.828 1.00 0.00 C ATOM 232 C SER A 18 1.619 -0.390 -2.782 1.00 0.00 C ATOM 233 O SER A 18 1.491 -0.630 -1.583 1.00 0.00 O ATOM 234 CB SER A 18 0.278 -0.347 -4.905 1.00 0.00 C ATOM 235 OG SER A 18 -0.536 -1.087 -5.811 1.00 0.00 O ATOM 0 H SER A 18 -0.666 -1.579 -2.470 1.00 0.00 H new ATOM 0 HA SER A 18 1.614 -1.902 -4.312 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.321 0.430 -4.431 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.072 0.155 -5.458 1.00 0.00 H new ATOM 0 HG SER A 18 -0.913 -0.481 -6.482 1.00 0.00 H new ATOM 241 N PHE A 19 2.365 0.587 -3.277 1.00 0.00 N ATOM 242 CA PHE A 19 3.111 1.475 -2.400 1.00 0.00 C ATOM 243 C PHE A 19 2.766 2.939 -2.682 1.00 0.00 C ATOM 244 O PHE A 19 2.454 3.300 -3.815 1.00 0.00 O ATOM 245 CB PHE A 19 4.596 1.249 -2.693 1.00 0.00 C ATOM 246 CG PHE A 19 5.038 -0.211 -2.573 1.00 0.00 C ATOM 247 CD1 PHE A 19 4.934 -1.045 -3.643 1.00 0.00 C ATOM 248 CD2 PHE A 19 5.535 -0.676 -1.394 1.00 0.00 C ATOM 249 CE1 PHE A 19 5.344 -2.399 -3.531 1.00 0.00 C ATOM 250 CE2 PHE A 19 5.945 -2.032 -1.283 1.00 0.00 C ATOM 251 CZ PHE A 19 5.841 -2.864 -2.354 1.00 0.00 C ATOM 0 H PHE A 19 2.469 0.783 -4.273 1.00 0.00 H new ATOM 0 HA PHE A 19 2.865 1.264 -1.359 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.815 1.603 -3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.188 1.855 -2.007 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.539 -0.676 -4.578 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.618 -0.015 -0.544 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.261 -3.060 -4.381 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.339 -2.402 -0.348 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.153 -3.894 -2.269 1.00 0.00 H new ATOM 261 N TYR A 20 2.834 3.742 -1.629 1.00 0.00 N ATOM 262 CA TYR A 20 2.533 5.158 -1.748 1.00 0.00 C ATOM 263 C TYR A 20 3.668 6.010 -1.176 1.00 0.00 C ATOM 264 O TYR A 20 4.504 5.513 -0.423 1.00 0.00 O ATOM 265 CB TYR A 20 1.269 5.391 -0.918 1.00 0.00 C ATOM 266 CG TYR A 20 1.541 5.727 0.549 1.00 0.00 C ATOM 267 CD1 TYR A 20 1.985 6.987 0.898 1.00 0.00 C ATOM 268 CD2 TYR A 20 1.342 4.771 1.523 1.00 0.00 C ATOM 269 CE1 TYR A 20 2.241 7.303 2.280 1.00 0.00 C ATOM 270 CE2 TYR A 20 1.598 5.087 2.905 1.00 0.00 C ATOM 271 CZ TYR A 20 2.035 6.336 3.215 1.00 0.00 C ATOM 272 OH TYR A 20 2.277 6.635 4.520 1.00 0.00 O ATOM 0 H TYR A 20 3.093 3.438 -0.690 1.00 0.00 H new ATOM 0 HA TYR A 20 2.404 5.436 -2.794 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.697 6.204 -1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.646 4.498 -0.966 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.140 7.735 0.135 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.994 3.786 1.250 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.588 8.284 2.567 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.446 4.348 3.678 1.00 0.00 H new ATOM 0 HH TYR A 20 2.086 5.851 5.076 1.00 0.00 H new ATOM 282 N GLY A 21 3.662 7.279 -1.558 1.00 0.00 N ATOM 283 CA GLY A 21 4.680 8.205 -1.092 1.00 0.00 C ATOM 284 C GLY A 21 4.311 8.785 0.275 1.00 0.00 C ATOM 285 O GLY A 21 4.471 8.123 1.298 1.00 0.00 O ATOM 0 H GLY A 21 2.968 7.687 -2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.640 7.693 -1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.799 9.013 -1.814 1.00 0.00 H new