USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 129 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 26 HIS : no HD1:sc= -0.0836 K(o=-0.084,f=-0.7) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.762 K(o=-0.76,f=-0.05) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.42! X(o=-1.4!,f=-1.3) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 24 -0.200 0.569 -0.447 1.00 1.00 N ATOM 8 CA LEU A 24 0.886 0.415 -1.460 1.00 1.00 C ATOM 9 C LEU A 24 0.786 -0.899 -2.229 1.00 1.00 C ATOM 10 O LEU A 24 1.426 -1.131 -3.237 1.00 1.00 O ATOM 11 CB LEU A 24 2.210 0.536 -0.698 1.00 1.00 C ATOM 12 CG LEU A 24 3.402 0.619 -1.686 1.00 1.00 C ATOM 13 CD1 LEU A 24 4.240 1.871 -1.361 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.268 -0.639 -1.523 1.00 1.00 C ATOM 0 HA LEU A 24 0.805 1.188 -2.224 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.192 1.424 -0.066 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.336 -0.323 -0.039 1.00 1.00 H new ATOM 0 HG LEU A 24 3.038 0.684 -2.711 1.00 1.00 H new ATOM 0 HD11 LEU A 24 5.080 1.936 -2.052 1.00 1.00 H new ATOM 0 HD12 LEU A 24 3.618 2.761 -1.461 1.00 1.00 H new ATOM 0 HD13 LEU A 24 4.615 1.803 -0.340 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.110 -0.593 -2.213 1.00 1.00 H new ATOM 0 HD22 LEU A 24 4.640 -0.695 -0.500 1.00 1.00 H new ATOM 0 HD23 LEU A 24 3.669 -1.524 -1.740 1.00 1.00 H new ATOM 26 N ARG A 25 -0.063 -1.733 -1.718 1.00 1.00 N ATOM 27 CA ARG A 25 -0.266 -3.056 -2.360 1.00 1.00 C ATOM 28 C ARG A 25 -0.928 -2.652 -3.660 1.00 1.00 C ATOM 29 O ARG A 25 -0.599 -3.161 -4.708 1.00 1.00 O ATOM 30 CB ARG A 25 -1.194 -3.936 -1.482 1.00 1.00 C ATOM 31 CG ARG A 25 -0.327 -5.036 -0.842 1.00 1.00 C ATOM 32 CD ARG A 25 0.589 -4.398 0.223 1.00 1.00 C ATOM 33 NE ARG A 25 0.066 -4.831 1.557 1.00 1.00 N ATOM 34 CZ ARG A 25 0.693 -4.557 2.669 1.00 1.00 C ATOM 35 NH1 ARG A 25 1.799 -3.869 2.607 1.00 1.00 N ATOM 36 NH2 ARG A 25 0.183 -4.977 3.790 1.00 1.00 N ATOM 0 H ARG A 25 -0.626 -1.559 -0.885 1.00 1.00 H new ATOM 0 HA ARG A 25 0.637 -3.650 -2.500 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.677 -3.333 -0.713 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.987 -4.377 -2.086 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.960 -5.797 -0.387 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.272 -5.534 -1.604 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.621 -4.721 0.089 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.582 -3.311 0.139 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.807 -5.356 1.599 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.156 -3.558 1.704 1.00 1.00 H new ATOM 0 HH12 ARG A 25 2.307 -3.642 3.462 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -0.688 -5.508 3.787 1.00 1.00 H new ATOM 0 HH22 ARG A 25 0.654 -4.776 4.672 1.00 1.00 H new ATOM 50 N HIS A 26 -1.834 -1.719 -3.569 1.00 1.00 N ATOM 51 CA HIS A 26 -2.537 -1.248 -4.788 1.00 1.00 C ATOM 52 C HIS A 26 -1.530 -0.924 -5.909 1.00 1.00 C ATOM 53 O HIS A 26 -1.879 -0.850 -7.069 1.00 1.00 O ATOM 54 CB HIS A 26 -3.344 0.007 -4.466 1.00 1.00 C ATOM 55 CG HIS A 26 -4.298 0.206 -5.640 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.030 0.992 -6.638 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.515 -0.394 -5.816 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.095 0.837 -7.379 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.024 0.021 -6.945 1.00 1.00 N ATOM 0 H HIS A 26 -2.116 -1.264 -2.701 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.202 -2.042 -5.127 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.894 -0.111 -3.532 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.690 0.871 -4.344 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -5.977 -1.094 -5.135 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.206 1.363 -8.316 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -6.914 -0.226 -7.377 1.00 1.00 H new ATOM 67 N TYR A 27 -0.292 -0.739 -5.528 1.00 1.00 N ATOM 68 CA TYR A 27 0.764 -0.420 -6.522 1.00 1.00 C ATOM 69 C TYR A 27 1.824 -1.493 -6.641 1.00 1.00 C ATOM 70 O TYR A 27 2.430 -1.595 -7.679 1.00 1.00 O ATOM 71 CB TYR A 27 1.350 0.936 -6.093 1.00 1.00 C ATOM 72 CG TYR A 27 2.559 1.384 -6.927 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.378 2.048 -8.124 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.847 1.143 -6.483 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.465 2.465 -8.862 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.931 1.563 -7.224 1.00 1.00 C ATOM 77 CZ TYR A 27 4.746 2.226 -8.415 1.00 1.00 C ATOM 78 OH TYR A 27 5.833 2.648 -9.151 1.00 1.00 O ATOM 0 H TYR A 27 0.030 -0.797 -4.562 1.00 1.00 H new ATOM 0 HA TYR A 27 0.337 -0.371 -7.524 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.571 1.696 -6.163 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.645 0.878 -5.045 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.379 2.242 -8.484 1.00 1.00 H new ATOM 0 HD2 TYR A 27 4.004 0.622 -5.550 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.311 2.983 -9.797 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.932 1.370 -6.867 1.00 1.00 H new ATOM 0 HH TYR A 27 6.659 2.397 -8.688 1.00 1.00 H new ATOM 88 N LEU A 28 2.044 -2.268 -5.623 1.00 1.00 N ATOM 89 CA LEU A 28 3.073 -3.347 -5.676 1.00 1.00 C ATOM 90 C LEU A 28 2.394 -4.630 -6.138 1.00 1.00 C ATOM 91 O LEU A 28 2.858 -5.423 -6.936 1.00 1.00 O ATOM 92 CB LEU A 28 3.634 -3.535 -4.274 1.00 1.00 C ATOM 93 CG LEU A 28 5.058 -4.144 -4.338 1.00 1.00 C ATOM 94 CD1 LEU A 28 6.075 -3.041 -4.694 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.408 -4.748 -2.958 1.00 1.00 C ATOM 0 H LEU A 28 1.546 -2.201 -4.736 1.00 1.00 H new ATOM 0 HA LEU A 28 3.880 -3.092 -6.363 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.665 -2.576 -3.756 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.978 -4.188 -3.698 1.00 1.00 H new ATOM 0 HG LEU A 28 5.094 -4.922 -5.100 1.00 1.00 H new ATOM 0 HD11 LEU A 28 7.076 -3.470 -4.739 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.821 -2.611 -5.663 1.00 1.00 H new ATOM 0 HD13 LEU A 28 6.048 -2.262 -3.932 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.408 -5.179 -2.993 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.376 -3.966 -2.200 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.686 -5.526 -2.708 1.00 1.00 H new ATOM 107 N ASN A 29 1.230 -4.736 -5.575 1.00 1.00 N ATOM 108 CA ASN A 29 0.350 -5.902 -5.819 1.00 1.00 C ATOM 109 C ASN A 29 -0.288 -5.796 -7.180 1.00 1.00 C ATOM 110 O ASN A 29 -0.558 -6.785 -7.827 1.00 1.00 O ATOM 111 CB ASN A 29 -0.688 -5.922 -4.711 1.00 1.00 C ATOM 112 CG ASN A 29 -1.499 -7.200 -4.717 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.355 -8.060 -3.874 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.371 -7.357 -5.658 1.00 1.00 N ATOM 0 H ASN A 29 0.841 -4.042 -4.937 1.00 1.00 H new ATOM 0 HA ASN A 29 0.916 -6.834 -5.809 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.191 -5.812 -3.747 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.356 -5.068 -4.824 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.938 -8.204 -5.692 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.492 -6.634 -6.367 1.00 1.00 H new ATOM 121 N LEU A 30 -0.510 -4.585 -7.589 1.00 1.00 N ATOM 122 CA LEU A 30 -1.131 -4.394 -8.920 1.00 1.00 C ATOM 123 C LEU A 30 0.045 -4.433 -9.915 1.00 1.00 C ATOM 124 O LEU A 30 -0.133 -4.680 -11.091 1.00 1.00 O ATOM 125 CB LEU A 30 -1.845 -3.059 -8.820 1.00 1.00 C ATOM 126 CG LEU A 30 -2.895 -2.827 -9.932 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.812 -1.659 -9.471 1.00 1.00 C ATOM 128 CD2 LEU A 30 -2.200 -2.454 -11.262 1.00 1.00 C ATOM 0 H LEU A 30 -0.293 -3.734 -7.071 1.00 1.00 H new ATOM 0 HA LEU A 30 -1.859 -5.136 -9.246 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.337 -2.992 -7.849 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -1.106 -2.259 -8.858 1.00 1.00 H new ATOM 0 HG LEU A 30 -3.475 -3.735 -10.099 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.567 -1.467 -10.233 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.301 -1.928 -8.535 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.211 -0.762 -9.321 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -2.953 -2.294 -12.034 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.620 -1.541 -11.126 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -1.536 -3.264 -11.565 1.00 1.00 H new ATOM 140 N LEU A 31 1.236 -4.220 -9.404 1.00 1.00 N ATOM 141 CA LEU A 31 2.451 -4.231 -10.275 1.00 1.00 C ATOM 142 C LEU A 31 2.699 -5.662 -10.631 1.00 1.00 C ATOM 143 O LEU A 31 2.880 -5.979 -11.785 1.00 1.00 O ATOM 144 CB LEU A 31 3.684 -3.668 -9.510 1.00 1.00 C ATOM 145 CG LEU A 31 4.462 -2.606 -10.340 1.00 1.00 C ATOM 146 CD1 LEU A 31 5.144 -3.262 -11.556 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.527 -1.470 -10.826 1.00 1.00 C ATOM 0 H LEU A 31 1.417 -4.038 -8.417 1.00 1.00 H new ATOM 0 HA LEU A 31 2.298 -3.610 -11.158 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.354 -3.222 -8.572 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.355 -4.488 -9.254 1.00 1.00 H new ATOM 0 HG LEU A 31 5.220 -2.176 -9.686 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.683 -2.504 -12.124 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.844 -4.024 -11.213 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.388 -3.723 -12.192 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.103 -0.746 -11.402 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.740 -1.889 -11.453 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.079 -0.974 -9.965 1.00 1.00 H new ATOM 159 N THR A 32 2.703 -6.522 -9.657 1.00 1.00 N ATOM 160 CA THR A 32 2.944 -7.941 -9.994 1.00 1.00 C ATOM 161 C THR A 32 1.784 -8.440 -10.855 1.00 1.00 C ATOM 162 O THR A 32 1.959 -9.382 -11.598 1.00 1.00 O ATOM 163 CB THR A 32 3.083 -8.669 -8.662 1.00 1.00 C ATOM 164 OG1 THR A 32 3.243 -10.056 -8.923 1.00 1.00 O ATOM 165 CG2 THR A 32 1.847 -8.596 -7.773 1.00 1.00 C ATOM 0 H THR A 32 2.554 -6.311 -8.670 1.00 1.00 H new ATOM 0 HA THR A 32 3.848 -8.110 -10.580 1.00 1.00 H new ATOM 0 HB THR A 32 3.922 -8.190 -8.158 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.336 -10.540 -8.076 1.00 1.00 H new ATOM 0 HG21 THR A 32 2.032 -9.140 -6.847 1.00 1.00 H new ATOM 0 HG22 THR A 32 1.625 -7.554 -7.544 1.00 1.00 H new ATOM 0 HG23 THR A 32 0.999 -9.042 -8.292 1.00 1.00 H new ATOM 173 N ARG A 33 0.649 -7.800 -10.746 1.00 1.00 N ATOM 174 CA ARG A 33 -0.520 -8.246 -11.566 1.00 1.00 C ATOM 175 C ARG A 33 -0.453 -7.700 -12.987 1.00 1.00 C ATOM 176 O ARG A 33 -0.890 -8.367 -13.903 1.00 1.00 O ATOM 177 CB ARG A 33 -1.818 -7.764 -10.915 1.00 1.00 C ATOM 178 CG ARG A 33 -2.011 -8.480 -9.566 1.00 1.00 C ATOM 179 CD ARG A 33 -2.779 -9.803 -9.765 1.00 1.00 C ATOM 180 NE ARG A 33 -2.116 -10.845 -8.903 1.00 1.00 N ATOM 181 CZ ARG A 33 -2.730 -11.524 -7.965 1.00 1.00 C ATOM 182 NH1 ARG A 33 -3.990 -11.311 -7.729 1.00 1.00 N ATOM 183 NH2 ARG A 33 -2.057 -12.411 -7.282 1.00 1.00 N ATOM 0 H ARG A 33 0.480 -7.000 -10.136 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.494 -9.335 -11.612 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.783 -6.685 -10.765 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.664 -7.967 -11.571 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.041 -8.680 -9.111 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.558 -7.834 -8.879 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.826 -9.684 -9.486 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -2.760 -10.103 -10.813 1.00 1.00 H new ATOM 0 HE ARG A 33 -1.126 -11.034 -9.059 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.500 -10.616 -8.274 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -4.469 -11.839 -6.999 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -1.069 -12.566 -7.482 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -2.519 -12.948 -6.549 1.00 1.00 H new ATOM 197 N GLN A 34 0.079 -6.518 -13.158 1.00 1.00 N ATOM 198 CA GLN A 34 0.171 -5.941 -14.531 1.00 1.00 C ATOM 199 C GLN A 34 1.558 -6.199 -15.132 1.00 1.00 C ATOM 200 O GLN A 34 1.749 -6.070 -16.325 1.00 1.00 O ATOM 201 CB GLN A 34 -0.105 -4.437 -14.419 1.00 1.00 C ATOM 202 CG GLN A 34 1.020 -3.715 -13.616 1.00 1.00 C ATOM 203 CD GLN A 34 1.997 -2.956 -14.515 1.00 1.00 C ATOM 204 OE1 GLN A 34 2.555 -1.956 -14.119 1.00 1.00 O ATOM 205 NE2 GLN A 34 2.254 -3.367 -15.721 1.00 1.00 N ATOM 0 H GLN A 34 0.451 -5.931 -12.412 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.558 -6.410 -15.192 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.179 -4.003 -15.416 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -1.065 -4.276 -13.929 1.00 1.00 H new ATOM 0 HG2 GLN A 34 0.567 -3.019 -12.911 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.570 -4.450 -13.029 1.00 1.00 H new ATOM 0 HE21 GLN A 34 1.799 -4.206 -16.082 1.00 1.00 H new ATOM 0 HE22 GLN A 34 2.910 -2.851 -16.307 1.00 1.00 H new ATOM 214 N ARG A 35 2.485 -6.546 -14.279 1.00 1.00 N ATOM 215 CA ARG A 35 3.879 -6.827 -14.745 1.00 1.00 C ATOM 216 C ARG A 35 4.086 -8.332 -14.875 1.00 1.00 C ATOM 217 O ARG A 35 4.571 -8.773 -15.897 1.00 1.00 O ATOM 218 CB ARG A 35 4.879 -6.229 -13.726 1.00 1.00 C ATOM 219 CG ARG A 35 6.249 -5.941 -14.381 1.00 1.00 C ATOM 220 CD ARG A 35 6.364 -4.433 -14.710 1.00 1.00 C ATOM 221 NE ARG A 35 7.345 -4.290 -15.838 1.00 1.00 N ATOM 222 CZ ARG A 35 8.518 -3.709 -15.732 1.00 1.00 C ATOM 223 NH1 ARG A 35 8.929 -3.207 -14.602 1.00 1.00 N ATOM 224 NH2 ARG A 35 9.260 -3.654 -16.799 1.00 1.00 N ATOM 0 H ARG A 35 2.338 -6.648 -13.275 1.00 1.00 H new ATOM 0 HA ARG A 35 4.044 -6.371 -15.721 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.471 -5.307 -13.312 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.010 -6.921 -12.894 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.054 -6.239 -13.709 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.359 -6.531 -15.291 1.00 1.00 H new ATOM 0 HD2 ARG A 35 5.393 -4.027 -14.993 1.00 1.00 H new ATOM 0 HD3 ARG A 35 6.700 -3.875 -13.836 1.00 1.00 H new ATOM 0 HE ARG A 35 7.083 -4.670 -16.748 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.335 -3.260 -13.774 1.00 1.00 H new ATOM 0 HH12 ARG A 35 9.844 -2.761 -14.545 1.00 1.00 H new ATOM 0 HH21 ARG A 35 8.924 -4.054 -17.675 1.00 1.00 H new ATOM 0 HH22 ARG A 35 10.178 -3.211 -16.760 1.00 1.00 H new ATOM 238 N TYR A 36 3.723 -9.106 -13.883 1.00 1.00 N ATOM 239 CA TYR A 36 3.911 -10.573 -13.997 1.00 1.00 C ATOM 240 C TYR A 36 2.532 -11.010 -14.492 1.00 1.00 C ATOM 241 O TYR A 36 1.874 -11.881 -13.960 1.00 1.00 O ATOM 242 CB TYR A 36 4.245 -11.110 -12.609 1.00 1.00 C ATOM 243 CG TYR A 36 5.759 -11.086 -12.412 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.382 -9.898 -12.092 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.516 -12.230 -12.555 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.744 -9.853 -11.914 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.882 -12.183 -12.377 1.00 1.00 C ATOM 248 CZ TYR A 36 8.501 -10.991 -12.055 1.00 1.00 C ATOM 249 OH TYR A 36 9.866 -10.925 -11.877 1.00 1.00 O ATOM 0 H TYR A 36 3.309 -8.783 -13.009 1.00 1.00 H new ATOM 0 HA TYR A 36 4.711 -10.920 -14.652 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.757 -10.505 -11.845 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.868 -12.127 -12.499 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.796 -8.998 -11.981 1.00 1.00 H new ATOM 0 HD2 TYR A 36 6.037 -13.165 -12.807 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.222 -8.918 -11.662 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.470 -13.082 -12.490 1.00 1.00 H new ATOM 0 HH TYR A 36 10.257 -11.814 -12.010 1.00 1.00 H new