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= -0.0164 X(o=-0.016,f=-0.48) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.415 X(o=-0.42,f=-7.1e-05) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.006 USER MOD Single : A 34 GLN : amide:sc= -0.172 K(o=-0.17,f=-6.3!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 24 0.405 0.436 -0.307 1.00 1.00 N ATOM 8 CA LEU A 24 1.336 0.176 -1.442 1.00 1.00 C ATOM 9 C LEU A 24 0.987 -1.066 -2.217 1.00 1.00 C ATOM 10 O LEU A 24 1.449 -1.287 -3.316 1.00 1.00 O ATOM 11 CB LEU A 24 2.772 0.092 -0.854 1.00 1.00 C ATOM 12 CG LEU A 24 3.855 -0.122 -1.949 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.767 0.980 -3.041 1.00 1.00 C ATOM 14 CD2 LEU A 24 5.240 -0.061 -1.275 1.00 1.00 C ATOM 0 HA LEU A 24 1.258 0.990 -2.163 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.991 1.009 -0.306 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.819 -0.727 -0.136 1.00 1.00 H new ATOM 0 HG LEU A 24 3.697 -1.089 -2.427 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.535 0.807 -3.795 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.784 0.949 -3.511 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.920 1.958 -2.584 1.00 1.00 H new ATOM 0 HD21 LEU A 24 6.017 -0.209 -2.025 1.00 1.00 H new ATOM 0 HD22 LEU A 24 5.372 0.912 -0.803 1.00 1.00 H new ATOM 0 HD23 LEU A 24 5.312 -0.843 -0.520 1.00 1.00 H new ATOM 26 N ARG A 25 0.146 -1.847 -1.618 1.00 1.00 N ATOM 27 CA ARG A 25 -0.277 -3.108 -2.278 1.00 1.00 C ATOM 28 C ARG A 25 -1.077 -2.617 -3.453 1.00 1.00 C ATOM 29 O ARG A 25 -0.917 -3.113 -4.543 1.00 1.00 O ATOM 30 CB ARG A 25 -1.149 -3.959 -1.313 1.00 1.00 C ATOM 31 CG ARG A 25 -0.356 -5.223 -0.962 1.00 1.00 C ATOM 32 CD ARG A 25 0.897 -4.814 -0.167 1.00 1.00 C ATOM 33 NE ARG A 25 0.684 -5.299 1.237 1.00 1.00 N ATOM 34 CZ ARG A 25 1.582 -5.959 1.928 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.751 -6.212 1.408 1.00 1.00 N ATOM 36 NH2 ARG A 25 1.274 -6.343 3.131 1.00 1.00 N ATOM 0 H ARG A 25 -0.268 -1.671 -0.703 1.00 1.00 H new ATOM 0 HA ARG A 25 0.552 -3.753 -2.569 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.386 -3.393 -0.412 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.097 -4.220 -1.784 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.971 -5.904 -0.374 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.071 -5.755 -1.870 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.794 -5.258 -0.600 1.00 1.00 H new ATOM 0 HD3 ARG A 25 1.035 -3.733 -0.188 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.213 -5.103 1.681 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.968 -5.896 0.463 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.448 -6.725 1.947 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.353 -6.129 3.515 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.953 -6.858 3.691 1.00 1.00 H new ATOM 50 N HIS A 26 -1.902 -1.640 -3.208 1.00 1.00 N ATOM 51 CA HIS A 26 -2.739 -1.070 -4.294 1.00 1.00 C ATOM 52 C HIS A 26 -1.931 -0.887 -5.601 1.00 1.00 C ATOM 53 O HIS A 26 -2.439 -0.970 -6.703 1.00 1.00 O ATOM 54 CB HIS A 26 -3.288 0.292 -3.865 1.00 1.00 C ATOM 55 CG HIS A 26 -4.426 0.587 -4.834 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.257 1.269 -5.924 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.726 0.184 -4.714 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.462 1.251 -6.426 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.392 0.619 -5.750 1.00 1.00 N ATOM 0 H HIS A 26 -2.032 -1.209 -2.293 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.553 -1.770 -4.481 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.644 0.266 -2.835 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.517 1.061 -3.917 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.134 -0.396 -3.900 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.685 1.739 -7.364 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.380 0.499 -5.975 1.00 1.00 H new ATOM 67 N TYR A 27 -0.660 -0.642 -5.405 1.00 1.00 N ATOM 68 CA TYR A 27 0.261 -0.432 -6.551 1.00 1.00 C ATOM 69 C TYR A 27 1.318 -1.523 -6.760 1.00 1.00 C ATOM 70 O TYR A 27 1.756 -1.698 -7.872 1.00 1.00 O ATOM 71 CB TYR A 27 0.936 0.943 -6.338 1.00 1.00 C ATOM 72 CG TYR A 27 1.926 1.178 -7.475 1.00 1.00 C ATOM 73 CD1 TYR A 27 1.448 1.426 -8.739 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.286 1.124 -7.257 1.00 1.00 C ATOM 75 CE1 TYR A 27 2.317 1.615 -9.790 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.158 1.313 -8.307 1.00 1.00 C ATOM 77 CZ TYR A 27 3.677 1.559 -9.581 1.00 1.00 C ATOM 78 OH TYR A 27 4.533 1.741 -10.647 1.00 1.00 O ATOM 0 H TYR A 27 -0.221 -0.579 -4.486 1.00 1.00 H new ATOM 0 HA TYR A 27 -0.335 -0.475 -7.462 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.186 1.734 -6.319 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.450 0.968 -5.377 1.00 1.00 H new ATOM 0 HD1 TYR A 27 0.383 1.473 -8.909 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.668 0.934 -6.265 1.00 1.00 H new ATOM 0 HE1 TYR A 27 1.931 1.808 -10.780 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.223 1.269 -8.135 1.00 1.00 H new ATOM 0 HH TYR A 27 5.460 1.674 -10.337 1.00 1.00 H new ATOM 88 N LEU A 28 1.698 -2.248 -5.751 1.00 1.00 N ATOM 89 CA LEU A 28 2.733 -3.314 -5.896 1.00 1.00 C ATOM 90 C LEU A 28 1.980 -4.534 -6.347 1.00 1.00 C ATOM 91 O LEU A 28 2.405 -5.312 -7.175 1.00 1.00 O ATOM 92 CB LEU A 28 3.369 -3.553 -4.534 1.00 1.00 C ATOM 93 CG LEU A 28 4.832 -4.064 -4.683 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.766 -2.879 -5.030 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.284 -4.693 -3.345 1.00 1.00 C ATOM 0 H LEU A 28 1.327 -2.147 -4.806 1.00 1.00 H new ATOM 0 HA LEU A 28 3.523 -3.055 -6.600 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.360 -2.628 -3.957 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.780 -4.282 -3.977 1.00 1.00 H new ATOM 0 HG LEU A 28 4.880 -4.806 -5.480 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.789 -3.240 -5.134 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.445 -2.425 -5.968 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.722 -2.136 -4.234 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.308 -5.054 -3.440 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.235 -3.943 -2.556 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.628 -5.526 -3.095 1.00 1.00 H new ATOM 107 N ASN A 29 0.826 -4.648 -5.772 1.00 1.00 N ATOM 108 CA ASN A 29 -0.050 -5.794 -6.099 1.00 1.00 C ATOM 109 C ASN A 29 -0.480 -5.575 -7.550 1.00 1.00 C ATOM 110 O ASN A 29 -0.501 -6.474 -8.370 1.00 1.00 O ATOM 111 CB ASN A 29 -1.201 -5.749 -5.100 1.00 1.00 C ATOM 112 CG ASN A 29 -2.070 -6.977 -5.183 1.00 1.00 C ATOM 113 OD1 ASN A 29 -2.075 -7.830 -4.321 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.829 -7.093 -6.220 1.00 1.00 N ATOM 0 H ASN A 29 0.449 -3.994 -5.086 1.00 1.00 H new ATOM 0 HA ASN A 29 0.411 -6.779 -6.024 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.801 -5.656 -4.090 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.808 -4.863 -5.286 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -3.438 -7.906 -6.318 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.820 -6.372 -6.942 1.00 1.00 H new ATOM 121 N LEU A 30 -0.803 -4.343 -7.825 1.00 1.00 N ATOM 122 CA LEU A 30 -1.235 -3.979 -9.198 1.00 1.00 C ATOM 123 C LEU A 30 -0.014 -4.118 -10.115 1.00 1.00 C ATOM 124 O LEU A 30 -0.145 -4.332 -11.304 1.00 1.00 O ATOM 125 CB LEU A 30 -1.757 -2.546 -9.125 1.00 1.00 C ATOM 126 CG LEU A 30 -2.264 -2.020 -10.510 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.342 -0.940 -10.264 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.093 -1.374 -11.308 1.00 1.00 C ATOM 0 H LEU A 30 -0.786 -3.573 -7.156 1.00 1.00 H new ATOM 0 HA LEU A 30 -2.024 -4.617 -9.595 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.570 -2.496 -8.401 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -0.965 -1.892 -8.760 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.670 -2.855 -11.081 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -3.705 -0.564 -11.220 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.172 -1.374 -9.706 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -2.911 -0.119 -9.691 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.462 -1.014 -12.268 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -0.683 -0.539 -10.740 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.313 -2.117 -11.475 1.00 1.00 H new ATOM 140 N LEU A 31 1.151 -4.013 -9.533 1.00 1.00 N ATOM 141 CA LEU A 31 2.390 -4.134 -10.366 1.00 1.00 C ATOM 142 C LEU A 31 2.697 -5.569 -10.672 1.00 1.00 C ATOM 143 O LEU A 31 3.157 -5.876 -11.755 1.00 1.00 O ATOM 144 CB LEU A 31 3.592 -3.496 -9.616 1.00 1.00 C ATOM 145 CG LEU A 31 4.402 -2.561 -10.548 1.00 1.00 C ATOM 146 CD1 LEU A 31 5.096 -3.387 -11.652 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.460 -1.506 -11.177 1.00 1.00 C ATOM 0 H LEU A 31 1.301 -3.852 -8.537 1.00 1.00 H new ATOM 0 HA LEU A 31 2.220 -3.609 -11.306 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.230 -2.932 -8.757 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.242 -4.282 -9.231 1.00 1.00 H new ATOM 0 HG LEU A 31 5.167 -2.048 -9.965 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.663 -2.721 -12.302 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.772 -4.110 -11.195 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.344 -3.914 -12.239 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.034 -0.850 -11.832 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.685 -2.009 -11.756 1.00 1.00 H new ATOM 0 HD23 LEU A 31 2.997 -0.915 -10.387 1.00 1.00 H new ATOM 159 N THR A 32 2.450 -6.442 -9.748 1.00 1.00 N ATOM 160 CA THR A 32 2.760 -7.849 -10.081 1.00 1.00 C ATOM 161 C THR A 32 1.634 -8.347 -10.991 1.00 1.00 C ATOM 162 O THR A 32 1.875 -9.216 -11.804 1.00 1.00 O ATOM 163 CB THR A 32 2.866 -8.635 -8.751 1.00 1.00 C ATOM 164 OG1 THR A 32 3.699 -9.740 -9.065 1.00 1.00 O ATOM 165 CG2 THR A 32 1.557 -9.274 -8.260 1.00 1.00 C ATOM 0 H THR A 32 2.066 -6.259 -8.821 1.00 1.00 H new ATOM 0 HA THR A 32 3.705 -7.977 -10.609 1.00 1.00 H new ATOM 0 HB THR A 32 3.203 -7.940 -7.982 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.820 -10.296 -8.267 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.738 -9.800 -7.323 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.810 -8.496 -8.101 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.193 -9.979 -9.008 1.00 1.00 H new ATOM 173 N ARG A 33 0.444 -7.787 -10.887 1.00 1.00 N ATOM 174 CA ARG A 33 -0.637 -8.293 -11.776 1.00 1.00 C ATOM 175 C ARG A 33 -0.539 -7.681 -13.178 1.00 1.00 C ATOM 176 O ARG A 33 -1.245 -8.099 -14.078 1.00 1.00 O ATOM 177 CB ARG A 33 -1.987 -7.981 -11.052 1.00 1.00 C ATOM 178 CG ARG A 33 -2.595 -6.599 -11.372 1.00 1.00 C ATOM 179 CD ARG A 33 -3.735 -6.731 -12.406 1.00 1.00 C ATOM 180 NE ARG A 33 -4.329 -5.356 -12.534 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.614 -5.078 -12.452 1.00 1.00 C ATOM 182 NH1 ARG A 33 -6.485 -6.028 -12.257 1.00 1.00 N ATOM 183 NH2 ARG A 33 -5.998 -3.834 -12.572 1.00 1.00 N ATOM 0 H ARG A 33 0.190 -7.032 -10.250 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.553 -9.367 -11.943 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.711 -8.750 -11.319 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.829 -8.051 -9.976 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -2.977 -6.144 -10.458 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -1.821 -5.936 -11.759 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.355 -7.084 -13.365 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.483 -7.451 -12.074 1.00 1.00 H new ATOM 0 HE ARG A 33 -3.688 -4.579 -12.697 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -6.173 -6.995 -12.167 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.478 -5.804 -12.195 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -5.307 -3.100 -12.726 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.988 -3.598 -12.512 1.00 1.00 H new ATOM 197 N GLN A 34 0.323 -6.703 -13.323 1.00 1.00 N ATOM 198 CA GLN A 34 0.519 -6.042 -14.643 1.00 1.00 C ATOM 199 C GLN A 34 1.914 -6.426 -15.194 1.00 1.00 C ATOM 200 O GLN A 34 2.115 -6.473 -16.392 1.00 1.00 O ATOM 201 CB GLN A 34 0.344 -4.530 -14.398 1.00 1.00 C ATOM 202 CG GLN A 34 1.584 -3.826 -13.794 1.00 1.00 C ATOM 203 CD GLN A 34 2.379 -3.083 -14.854 1.00 1.00 C ATOM 204 OE1 GLN A 34 3.591 -3.145 -14.906 1.00 1.00 O ATOM 205 NE2 GLN A 34 1.750 -2.361 -15.728 1.00 1.00 N ATOM 0 H GLN A 34 0.904 -6.333 -12.571 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.200 -6.359 -15.399 1.00 1.00 H new ATOM 0 HB2 GLN A 34 0.094 -4.049 -15.344 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.504 -4.379 -13.730 1.00 1.00 H new ATOM 0 HG2 GLN A 34 1.265 -3.127 -13.021 1.00 1.00 H new ATOM 0 HG3 GLN A 34 2.223 -4.565 -13.311 1.00 1.00 H new ATOM 0 HE21 GLN A 34 0.732 -2.297 -15.700 1.00 1.00 H new ATOM 0 HE22 GLN A 34 2.273 -1.857 -16.444 1.00 1.00 H new ATOM 214 N ARG A 35 2.838 -6.691 -14.302 1.00 1.00 N ATOM 215 CA ARG A 35 4.209 -7.076 -14.744 1.00 1.00 C ATOM 216 C ARG A 35 4.441 -8.590 -14.678 1.00 1.00 C ATOM 217 O ARG A 35 5.029 -9.126 -15.597 1.00 1.00 O ATOM 218 CB ARG A 35 5.229 -6.341 -13.854 1.00 1.00 C ATOM 219 CG ARG A 35 6.548 -6.111 -14.632 1.00 1.00 C ATOM 220 CD ARG A 35 6.412 -4.860 -15.539 1.00 1.00 C ATOM 221 NE ARG A 35 7.519 -3.914 -15.165 1.00 1.00 N ATOM 222 CZ ARG A 35 7.323 -2.718 -14.661 1.00 1.00 C ATOM 223 NH1 ARG A 35 6.121 -2.259 -14.448 1.00 1.00 N ATOM 224 NH2 ARG A 35 8.377 -2.005 -14.385 1.00 1.00 N ATOM 0 H ARG A 35 2.700 -6.657 -13.292 1.00 1.00 H new ATOM 0 HA ARG A 35 4.330 -6.789 -15.789 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.818 -5.385 -13.530 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.425 -6.925 -12.955 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.374 -5.977 -13.934 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.781 -6.987 -15.237 1.00 1.00 H new ATOM 0 HD2 ARG A 35 6.483 -5.138 -16.590 1.00 1.00 H new ATOM 0 HD3 ARG A 35 5.440 -4.388 -15.399 1.00 1.00 H new ATOM 0 HE ARG A 35 8.481 -4.220 -15.312 1.00 1.00 H new ATOM 0 HH11 ARG A 35 5.309 -2.833 -14.674 1.00 1.00 H new ATOM 0 HH12 ARG A 35 5.993 -1.326 -14.055 1.00 1.00 H new ATOM 0 HH21 ARG A 35 9.308 -2.382 -14.562 1.00 1.00 H new ATOM 0 HH22 ARG A 35 8.271 -1.070 -13.992 1.00 1.00 H new ATOM 238 N TYR A 36 3.999 -9.273 -13.649 1.00 1.00 N ATOM 239 CA TYR A 36 4.234 -10.739 -13.604 1.00 1.00 C ATOM 240 C TYR A 36 3.025 -11.374 -14.292 1.00 1.00 C ATOM 241 O TYR A 36 2.375 -12.275 -13.804 1.00 1.00 O ATOM 242 CB TYR A 36 4.355 -11.130 -12.129 1.00 1.00 C ATOM 243 CG TYR A 36 5.834 -11.044 -11.740 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.383 -9.824 -11.408 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.635 -12.166 -11.728 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.711 -9.723 -11.067 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.967 -12.066 -11.386 1.00 1.00 C ATOM 248 CZ TYR A 36 8.513 -10.840 -11.054 1.00 1.00 C ATOM 249 OH TYR A 36 9.842 -10.708 -10.712 1.00 1.00 O ATOM 0 H TYR A 36 3.495 -8.881 -12.854 1.00 1.00 H new ATOM 0 HA TYR A 36 5.142 -11.069 -14.109 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.757 -10.463 -11.507 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.976 -12.140 -11.969 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.764 -8.939 -11.416 1.00 1.00 H new ATOM 0 HD2 TYR A 36 6.217 -13.128 -11.988 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.127 -8.761 -10.808 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.587 -12.950 -11.377 1.00 1.00 H new ATOM 0 HH TYR A 36 10.278 -11.585 -10.748 1.00 1.00 H new