USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 134 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 26 HIS :FLIP no HD1:sc= -0.597 F(o=-1.2,f=-0.6) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.475 X(o=-0.48,f=-0.039) USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.000424 USER MOD Single : A 34 GLN : amide:sc=-0.00795 K(o=-0.0079,f=-9.6!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.198 0.845 -0.826 1.00 1.00 C HETATM 2 O ACE A 23 -1.594 0.715 -1.966 1.00 1.00 O HETATM 3 CH3 ACE A 23 -2.170 1.131 0.314 1.00 1.00 C HETATM 0 H1 ACE A 23 -2.110 0.332 1.053 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.911 2.080 0.784 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.185 1.186 -0.079 1.00 1.00 H new ATOM 7 N LEU A 24 0.064 0.726 -0.509 1.00 1.00 N ATOM 8 CA LEU A 24 1.106 0.449 -1.547 1.00 1.00 C ATOM 9 C LEU A 24 0.912 -0.897 -2.223 1.00 1.00 C ATOM 10 O LEU A 24 1.519 -1.223 -3.222 1.00 1.00 O ATOM 11 CB LEU A 24 2.468 0.554 -0.824 1.00 1.00 C ATOM 12 CG LEU A 24 3.659 0.565 -1.815 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.872 1.993 -2.364 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.925 0.136 -1.057 1.00 1.00 C ATOM 0 H LEU A 24 0.425 0.810 0.441 1.00 1.00 H new ATOM 0 HA LEU A 24 1.041 1.170 -2.362 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.489 1.463 -0.223 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.578 -0.285 -0.136 1.00 1.00 H new ATOM 0 HG LEU A 24 3.454 -0.114 -2.642 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.711 1.994 -3.060 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.971 2.322 -2.881 1.00 1.00 H new ATOM 0 HD13 LEU A 24 4.085 2.672 -1.538 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.775 0.138 -1.739 1.00 1.00 H new ATOM 0 HD22 LEU A 24 5.114 0.833 -0.240 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.785 -0.867 -0.654 1.00 1.00 H new ATOM 26 N ARG A 25 0.026 -1.655 -1.662 1.00 1.00 N ATOM 27 CA ARG A 25 -0.256 -3.003 -2.229 1.00 1.00 C ATOM 28 C ARG A 25 -0.975 -2.717 -3.531 1.00 1.00 C ATOM 29 O ARG A 25 -0.855 -3.448 -4.494 1.00 1.00 O ATOM 30 CB ARG A 25 -1.145 -3.806 -1.235 1.00 1.00 C ATOM 31 CG ARG A 25 -0.311 -4.980 -0.711 1.00 1.00 C ATOM 32 CD ARG A 25 0.797 -4.420 0.194 1.00 1.00 C ATOM 33 NE ARG A 25 0.512 -4.928 1.577 1.00 1.00 N ATOM 34 CZ ARG A 25 1.433 -5.420 2.371 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.675 -5.452 1.972 1.00 1.00 N ATOM 36 NH2 ARG A 25 1.075 -5.857 3.543 1.00 1.00 N ATOM 0 H ARG A 25 -0.518 -1.406 -0.836 1.00 1.00 H new ATOM 0 HA ARG A 25 0.637 -3.606 -2.395 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.470 -3.170 -0.412 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.045 -4.168 -1.732 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.941 -5.674 -0.155 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.123 -5.538 -1.541 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.779 -4.749 -0.146 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.801 -3.330 0.174 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.449 -4.889 1.918 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.923 -5.096 1.049 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.397 -5.833 2.583 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.096 -5.813 3.827 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.773 -6.244 4.178 1.00 1.00 H new ATOM 50 N HIS A 26 -1.688 -1.624 -3.535 1.00 1.00 N ATOM 51 CA HIS A 26 -2.422 -1.268 -4.770 1.00 1.00 C ATOM 52 C HIS A 26 -1.416 -0.915 -5.880 1.00 1.00 C ATOM 53 O HIS A 26 -1.789 -0.649 -7.004 1.00 1.00 O ATOM 54 CB HIS A 26 -3.327 -0.076 -4.486 1.00 1.00 C ATOM 55 CG HIS A 26 -4.507 -0.191 -5.443 1.00 1.00 C ATOM 56 ND1 HIS A 26 -5.617 -0.973 -5.277 1.00 1.00 N flip ATOM 57 CD2 HIS A 26 -4.571 0.464 -6.560 1.00 1.00 C flip ATOM 58 CE1 HIS A 26 -6.399 -0.807 -6.309 1.00 1.00 C flip ATOM 59 NE2 HIS A 26 -5.721 0.054 -7.027 1.00 1.00 N flip ATOM 0 H HIS A 26 -1.790 -0.978 -2.752 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.030 -2.112 -5.098 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.666 -0.084 -3.450 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.793 0.862 -4.639 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -3.865 1.160 -6.989 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -7.356 -1.261 -6.517 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -6.078 0.393 -7.920 1.00 1.00 H new ATOM 67 N TYR A 27 -0.158 -0.912 -5.517 1.00 1.00 N ATOM 68 CA TYR A 27 0.937 -0.600 -6.469 1.00 1.00 C ATOM 69 C TYR A 27 2.016 -1.683 -6.531 1.00 1.00 C ATOM 70 O TYR A 27 2.690 -1.830 -7.527 1.00 1.00 O ATOM 71 CB TYR A 27 1.506 0.708 -6.015 1.00 1.00 C ATOM 72 CG TYR A 27 2.296 1.391 -7.121 1.00 1.00 C ATOM 73 CD1 TYR A 27 1.643 2.148 -8.068 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.666 1.270 -7.180 1.00 1.00 C ATOM 75 CE1 TYR A 27 2.353 2.778 -9.059 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.377 1.901 -8.172 1.00 1.00 C ATOM 77 CZ TYR A 27 3.725 2.662 -9.120 1.00 1.00 C ATOM 78 OH TYR A 27 4.428 3.308 -10.113 1.00 1.00 O ATOM 0 H TYR A 27 0.158 -1.120 -4.570 1.00 1.00 H new ATOM 0 HA TYR A 27 0.546 -0.550 -7.485 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.698 1.362 -5.687 1.00 1.00 H new ATOM 0 HB3 TYR A 27 2.153 0.544 -5.153 1.00 1.00 H new ATOM 0 HD1 TYR A 27 0.568 2.246 -8.031 1.00 1.00 H new ATOM 0 HD2 TYR A 27 4.185 0.676 -6.442 1.00 1.00 H new ATOM 0 HE1 TYR A 27 1.832 3.370 -9.797 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.452 1.801 -8.210 1.00 1.00 H new ATOM 0 HH TYR A 27 5.385 3.122 -10.010 1.00 1.00 H new ATOM 88 N LEU A 28 2.166 -2.421 -5.470 1.00 1.00 N ATOM 89 CA LEU A 28 3.178 -3.498 -5.410 1.00 1.00 C ATOM 90 C LEU A 28 2.476 -4.753 -5.874 1.00 1.00 C ATOM 91 O LEU A 28 3.022 -5.597 -6.551 1.00 1.00 O ATOM 92 CB LEU A 28 3.630 -3.604 -3.966 1.00 1.00 C ATOM 93 CG LEU A 28 5.167 -3.870 -3.869 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.781 -2.954 -2.792 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.427 -5.344 -3.493 1.00 1.00 C ATOM 0 H LEU A 28 1.612 -2.316 -4.620 1.00 1.00 H new ATOM 0 HA LEU A 28 4.055 -3.320 -6.033 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.384 -2.683 -3.437 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.088 -4.410 -3.471 1.00 1.00 H new ATOM 0 HG LEU A 28 5.625 -3.661 -4.836 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.853 -3.140 -2.724 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.609 -1.912 -3.060 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.315 -3.162 -1.829 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.501 -5.519 -3.428 1.00 1.00 H new ATOM 0 HD22 LEU A 28 4.965 -5.561 -2.530 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.999 -5.995 -4.255 1.00 1.00 H new ATOM 107 N ASN A 29 1.236 -4.836 -5.483 1.00 1.00 N ATOM 108 CA ASN A 29 0.435 -6.020 -5.864 1.00 1.00 C ATOM 109 C ASN A 29 -0.307 -5.809 -7.171 1.00 1.00 C ATOM 110 O ASN A 29 -0.354 -6.687 -8.008 1.00 1.00 O ATOM 111 CB ASN A 29 -0.524 -6.291 -4.746 1.00 1.00 C ATOM 112 CG ASN A 29 -1.155 -7.665 -4.942 1.00 1.00 C ATOM 113 OD1 ASN A 29 -0.773 -8.641 -4.336 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.130 -7.778 -5.788 1.00 1.00 N ATOM 0 H ASN A 29 0.749 -4.138 -4.920 1.00 1.00 H new ATOM 0 HA ASN A 29 1.095 -6.872 -6.024 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.004 -6.250 -3.789 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.298 -5.523 -4.722 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.571 -8.685 -5.940 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.457 -6.960 -6.302 1.00 1.00 H new ATOM 121 N LEU A 30 -0.873 -4.644 -7.339 1.00 1.00 N ATOM 122 CA LEU A 30 -1.623 -4.394 -8.614 1.00 1.00 C ATOM 123 C LEU A 30 -0.622 -4.431 -9.773 1.00 1.00 C ATOM 124 O LEU A 30 -0.953 -4.695 -10.913 1.00 1.00 O ATOM 125 CB LEU A 30 -2.274 -3.040 -8.477 1.00 1.00 C ATOM 126 CG LEU A 30 -3.192 -2.669 -9.677 1.00 1.00 C ATOM 127 CD1 LEU A 30 -4.231 -1.652 -9.170 1.00 1.00 C ATOM 128 CD2 LEU A 30 -2.368 -2.002 -10.818 1.00 1.00 C ATOM 0 H LEU A 30 -0.854 -3.872 -6.673 1.00 1.00 H new ATOM 0 HA LEU A 30 -2.389 -5.144 -8.809 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.862 -3.020 -7.560 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -1.498 -2.281 -8.375 1.00 1.00 H new ATOM 0 HG LEU A 30 -3.663 -3.571 -10.067 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.893 -1.369 -9.989 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.817 -2.100 -8.367 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.719 -0.766 -8.795 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -3.030 -1.751 -11.646 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.896 -1.094 -10.443 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -1.600 -2.694 -11.164 1.00 1.00 H new ATOM 140 N LEU A 31 0.601 -4.179 -9.411 1.00 1.00 N ATOM 141 CA LEU A 31 1.682 -4.171 -10.422 1.00 1.00 C ATOM 142 C LEU A 31 2.154 -5.574 -10.697 1.00 1.00 C ATOM 143 O LEU A 31 2.714 -5.801 -11.746 1.00 1.00 O ATOM 144 CB LEU A 31 2.783 -3.296 -9.875 1.00 1.00 C ATOM 145 CG LEU A 31 3.909 -3.071 -10.908 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.012 -1.562 -11.171 1.00 1.00 C ATOM 147 CD2 LEU A 31 5.235 -3.601 -10.318 1.00 1.00 C ATOM 0 H LEU A 31 0.897 -3.978 -8.456 1.00 1.00 H new ATOM 0 HA LEU A 31 1.336 -3.775 -11.377 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.367 -2.334 -9.576 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.200 -3.755 -8.978 1.00 1.00 H new ATOM 0 HG LEU A 31 3.701 -3.595 -11.841 1.00 1.00 H new ATOM 0 HD11 LEU A 31 4.801 -1.373 -11.899 1.00 1.00 H new ATOM 0 HD12 LEU A 31 3.063 -1.195 -11.561 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.245 -1.045 -10.240 1.00 1.00 H new ATOM 0 HD21 LEU A 31 6.040 -3.449 -11.037 1.00 1.00 H new ATOM 0 HD22 LEU A 31 5.464 -3.064 -9.398 1.00 1.00 H new ATOM 0 HD23 LEU A 31 5.138 -4.665 -10.102 1.00 1.00 H new ATOM 159 N THR A 32 1.945 -6.511 -9.819 1.00 1.00 N ATOM 160 CA THR A 32 2.441 -7.864 -10.188 1.00 1.00 C ATOM 161 C THR A 32 1.438 -8.360 -11.246 1.00 1.00 C ATOM 162 O THR A 32 1.786 -9.049 -12.184 1.00 1.00 O ATOM 163 CB THR A 32 2.469 -8.696 -8.889 1.00 1.00 C ATOM 164 OG1 THR A 32 3.245 -9.838 -9.220 1.00 1.00 O ATOM 165 CG2 THR A 32 1.121 -9.283 -8.434 1.00 1.00 C ATOM 0 H THR A 32 1.482 -6.414 -8.915 1.00 1.00 H new ATOM 0 HA THR A 32 3.446 -7.914 -10.607 1.00 1.00 H new ATOM 0 HB THR A 32 2.823 -8.038 -8.095 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.313 -10.425 -8.438 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.262 -9.847 -7.512 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.412 -8.474 -8.259 1.00 1.00 H new ATOM 0 HG23 THR A 32 0.732 -9.945 -9.208 1.00 1.00 H new ATOM 173 N ARG A 33 0.208 -7.943 -11.075 1.00 1.00 N ATOM 174 CA ARG A 33 -0.874 -8.343 -12.014 1.00 1.00 C ATOM 175 C ARG A 33 -0.637 -7.769 -13.408 1.00 1.00 C ATOM 176 O ARG A 33 -1.137 -8.289 -14.384 1.00 1.00 O ATOM 177 CB ARG A 33 -2.191 -7.831 -11.439 1.00 1.00 C ATOM 178 CG ARG A 33 -2.475 -8.578 -10.102 1.00 1.00 C ATOM 179 CD ARG A 33 -3.873 -9.223 -10.127 1.00 1.00 C ATOM 180 NE ARG A 33 -4.614 -8.768 -8.903 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.666 -7.983 -8.927 1.00 1.00 C ATOM 182 NH1 ARG A 33 -6.107 -7.531 -10.067 1.00 1.00 N ATOM 183 NH2 ARG A 33 -6.244 -7.689 -7.796 1.00 1.00 N ATOM 0 H ARG A 33 -0.092 -7.335 -10.313 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.895 -9.428 -12.119 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.136 -6.756 -11.267 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -3.003 -8.000 -12.146 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.718 -9.345 -9.940 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.406 -7.880 -9.268 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -4.411 -8.932 -11.029 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.791 -10.310 -10.141 1.00 1.00 H new ATOM 0 HE ARG A 33 -4.279 -9.089 -7.995 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.635 -7.788 -10.934 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.924 -6.921 -10.092 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -5.877 -8.067 -6.922 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.063 -7.081 -7.785 1.00 1.00 H new ATOM 197 N GLN A 34 0.116 -6.705 -13.456 1.00 1.00 N ATOM 198 CA GLN A 34 0.423 -6.053 -14.762 1.00 1.00 C ATOM 199 C GLN A 34 1.873 -6.276 -15.218 1.00 1.00 C ATOM 200 O GLN A 34 2.151 -6.243 -16.398 1.00 1.00 O ATOM 201 CB GLN A 34 0.092 -4.555 -14.583 1.00 1.00 C ATOM 202 CG GLN A 34 1.240 -3.731 -13.930 1.00 1.00 C ATOM 203 CD GLN A 34 2.054 -3.008 -14.997 1.00 1.00 C ATOM 204 OE1 GLN A 34 3.265 -3.099 -15.045 1.00 1.00 O ATOM 205 NE2 GLN A 34 1.447 -2.275 -15.881 1.00 1.00 N ATOM 0 H GLN A 34 0.535 -6.256 -12.642 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.176 -6.497 -15.557 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.142 -4.125 -15.557 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.804 -4.461 -13.970 1.00 1.00 H new ATOM 0 HG2 GLN A 34 0.823 -3.007 -13.230 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.889 -4.392 -13.356 1.00 1.00 H new ATOM 0 HE21 GLN A 34 0.431 -2.185 -15.858 1.00 1.00 H new ATOM 0 HE22 GLN A 34 1.986 -1.789 -16.598 1.00 1.00 H new ATOM 214 N ARG A 35 2.754 -6.495 -14.278 1.00 1.00 N ATOM 215 CA ARG A 35 4.196 -6.719 -14.603 1.00 1.00 C ATOM 216 C ARG A 35 4.612 -8.193 -14.588 1.00 1.00 C ATOM 217 O ARG A 35 5.406 -8.591 -15.417 1.00 1.00 O ATOM 218 CB ARG A 35 5.012 -5.902 -13.582 1.00 1.00 C ATOM 219 CG ARG A 35 6.291 -5.285 -14.217 1.00 1.00 C ATOM 220 CD ARG A 35 6.305 -3.766 -13.920 1.00 1.00 C ATOM 221 NE ARG A 35 7.239 -3.064 -14.872 1.00 1.00 N ATOM 222 CZ ARG A 35 6.818 -2.416 -15.930 1.00 1.00 C ATOM 223 NH1 ARG A 35 5.549 -2.419 -16.217 1.00 1.00 N ATOM 224 NH2 ARG A 35 7.692 -1.802 -16.676 1.00 1.00 N ATOM 0 H ARG A 35 2.533 -6.529 -13.283 1.00 1.00 H new ATOM 0 HA ARG A 35 4.384 -6.394 -15.626 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.389 -5.106 -13.175 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.295 -6.544 -12.748 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.183 -5.759 -13.808 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.302 -5.460 -15.293 1.00 1.00 H new ATOM 0 HD2 ARG A 35 5.299 -3.359 -14.018 1.00 1.00 H new ATOM 0 HD3 ARG A 35 6.621 -3.591 -12.892 1.00 1.00 H new ATOM 0 HE ARG A 35 8.241 -3.095 -14.685 1.00 1.00 H new ATOM 0 HH11 ARG A 35 4.892 -2.923 -15.621 1.00 1.00 H new ATOM 0 HH12 ARG A 35 5.211 -1.918 -17.038 1.00 1.00 H new ATOM 0 HH21 ARG A 35 8.682 -1.832 -16.432 1.00 1.00 H new ATOM 0 HH22 ARG A 35 7.386 -1.291 -17.504 1.00 1.00 H new ATOM 238 N TYR A 36 4.095 -8.976 -13.674 1.00 1.00 N ATOM 239 CA TYR A 36 4.469 -10.413 -13.634 1.00 1.00 C ATOM 240 C TYR A 36 3.443 -11.066 -14.573 1.00 1.00 C ATOM 241 O TYR A 36 3.569 -12.191 -15.002 1.00 1.00 O ATOM 242 CB TYR A 36 4.308 -10.920 -12.200 1.00 1.00 C ATOM 243 CG TYR A 36 5.602 -10.791 -11.383 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.310 -9.605 -11.359 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.072 -11.859 -10.647 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.464 -9.489 -10.615 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.227 -11.739 -9.902 1.00 1.00 C ATOM 248 CZ TYR A 36 7.928 -10.556 -9.882 1.00 1.00 C ATOM 249 OH TYR A 36 9.081 -10.446 -9.137 1.00 1.00 O ATOM 0 H TYR A 36 3.432 -8.678 -12.958 1.00 1.00 H new ATOM 0 HA TYR A 36 5.495 -10.624 -13.934 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.513 -10.360 -11.707 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.997 -11.965 -12.220 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.955 -8.759 -11.930 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.533 -12.795 -10.654 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.007 -8.555 -10.607 1.00 1.00 H new ATOM 0 HE2 TYR A 36 7.584 -12.582 -9.329 1.00 1.00 H new ATOM 0 HH TYR A 36 9.259 -11.296 -8.683 1.00 1.00 H new HETATM 259 N NH2 A 37 2.412 -10.346 -14.916 1.00 1.00 N TER 262 NH2 A 37