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= -0.0323 X(o=-0.032,f=-0.51) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.447 K(o=0.45,f=-7.3!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.709 K(o=-0.71,f=-3.4!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 24 0.183 0.120 -0.162 1.00 1.00 N ATOM 8 CA LEU A 24 1.201 -0.044 -1.245 1.00 1.00 C ATOM 9 C LEU A 24 0.888 -1.217 -2.156 1.00 1.00 C ATOM 10 O LEU A 24 1.499 -1.441 -3.182 1.00 1.00 O ATOM 11 CB LEU A 24 2.574 -0.199 -0.550 1.00 1.00 C ATOM 12 CG LEU A 24 3.746 -0.169 -1.571 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.842 1.222 -2.240 1.00 1.00 C ATOM 14 CD2 LEU A 24 5.056 -0.438 -0.815 1.00 1.00 C ATOM 0 HA LEU A 24 1.200 0.828 -1.900 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.705 0.602 0.177 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.597 -1.138 0.002 1.00 1.00 H new ATOM 0 HG LEU A 24 3.574 -0.924 -2.338 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.667 1.227 -2.952 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.910 1.440 -2.763 1.00 1.00 H new ATOM 0 HD13 LEU A 24 4.016 1.981 -1.478 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.891 -0.421 -1.516 1.00 1.00 H new ATOM 0 HD22 LEU A 24 5.203 0.331 -0.057 1.00 1.00 H new ATOM 0 HD23 LEU A 24 5.005 -1.415 -0.335 1.00 1.00 H new ATOM 26 N ARG A 25 -0.099 -1.945 -1.747 1.00 1.00 N ATOM 27 CA ARG A 25 -0.538 -3.129 -2.520 1.00 1.00 C ATOM 28 C ARG A 25 -1.099 -2.501 -3.786 1.00 1.00 C ATOM 29 O ARG A 25 -0.841 -2.944 -4.888 1.00 1.00 O ATOM 30 CB ARG A 25 -1.621 -3.878 -1.718 1.00 1.00 C ATOM 31 CG ARG A 25 -1.145 -4.117 -0.257 1.00 1.00 C ATOM 32 CD ARG A 25 0.255 -4.778 -0.220 1.00 1.00 C ATOM 33 NE ARG A 25 0.221 -5.947 -1.169 1.00 1.00 N ATOM 34 CZ ARG A 25 1.245 -6.343 -1.883 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.395 -5.745 -1.749 1.00 1.00 N ATOM 36 NH2 ARG A 25 1.089 -7.342 -2.704 1.00 1.00 N ATOM 0 H ARG A 25 -0.631 -1.768 -0.895 1.00 1.00 H new ATOM 0 HA ARG A 25 0.242 -3.861 -2.731 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.546 -3.301 -1.716 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.842 -4.832 -2.196 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.115 -3.167 0.277 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.863 -4.752 0.262 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.025 -4.065 -0.515 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.498 -5.109 0.790 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.654 -6.463 -1.261 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.494 -4.972 -1.090 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.196 -6.049 -2.303 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.181 -7.801 -2.782 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.874 -7.665 -3.269 1.00 1.00 H new ATOM 50 N HIS A 26 -1.845 -1.452 -3.583 1.00 1.00 N ATOM 51 CA HIS A 26 -2.457 -0.740 -4.729 1.00 1.00 C ATOM 52 C HIS A 26 -1.450 -0.478 -5.860 1.00 1.00 C ATOM 53 O HIS A 26 -1.821 -0.236 -6.989 1.00 1.00 O ATOM 54 CB HIS A 26 -3.020 0.597 -4.262 1.00 1.00 C ATOM 55 CG HIS A 26 -4.077 0.981 -5.293 1.00 1.00 C ATOM 56 ND1 HIS A 26 -3.822 1.747 -6.310 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.386 0.591 -5.303 1.00 1.00 C ATOM 58 CE1 HIS A 26 -4.990 1.790 -6.895 1.00 1.00 C ATOM 59 NE2 HIS A 26 -5.971 1.119 -6.343 1.00 1.00 N ATOM 0 H HIS A 26 -2.056 -1.058 -2.666 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.248 -1.382 -5.118 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.456 0.512 -3.267 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.237 1.353 -4.204 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -5.858 -0.048 -4.572 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.141 2.358 -7.801 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -6.941 1.032 -6.647 1.00 1.00 H new ATOM 67 N TYR A 27 -0.189 -0.528 -5.521 1.00 1.00 N ATOM 68 CA TYR A 27 0.876 -0.287 -6.531 1.00 1.00 C ATOM 69 C TYR A 27 1.829 -1.450 -6.746 1.00 1.00 C ATOM 70 O TYR A 27 2.268 -1.680 -7.850 1.00 1.00 O ATOM 71 CB TYR A 27 1.602 0.972 -6.053 1.00 1.00 C ATOM 72 CG TYR A 27 2.862 1.297 -6.864 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.765 1.746 -8.166 1.00 1.00 C ATOM 74 CD2 TYR A 27 4.114 1.154 -6.294 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.903 2.049 -8.885 1.00 1.00 C ATOM 76 CE2 TYR A 27 5.247 1.457 -7.016 1.00 1.00 C ATOM 77 CZ TYR A 27 5.146 1.905 -8.311 1.00 1.00 C ATOM 78 OH TYR A 27 6.284 2.210 -9.021 1.00 1.00 O ATOM 0 H TYR A 27 0.149 -0.727 -4.579 1.00 1.00 H new ATOM 0 HA TYR A 27 0.428 -0.165 -7.517 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.917 1.819 -6.106 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.876 0.848 -5.005 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.794 1.861 -8.624 1.00 1.00 H new ATOM 0 HD2 TYR A 27 4.204 0.803 -5.277 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.818 2.401 -9.903 1.00 1.00 H new ATOM 0 HE2 TYR A 27 6.220 1.342 -6.562 1.00 1.00 H new ATOM 0 HH TYR A 27 7.072 2.050 -8.460 1.00 1.00 H new ATOM 88 N LEU A 28 2.126 -2.180 -5.716 1.00 1.00 N ATOM 89 CA LEU A 28 3.055 -3.325 -5.840 1.00 1.00 C ATOM 90 C LEU A 28 2.237 -4.543 -6.160 1.00 1.00 C ATOM 91 O LEU A 28 2.631 -5.442 -6.877 1.00 1.00 O ATOM 92 CB LEU A 28 3.745 -3.482 -4.515 1.00 1.00 C ATOM 93 CG LEU A 28 5.219 -3.910 -4.731 1.00 1.00 C ATOM 94 CD1 LEU A 28 6.073 -2.647 -4.961 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.729 -4.653 -3.479 1.00 1.00 C ATOM 0 H LEU A 28 1.757 -2.028 -4.777 1.00 1.00 H new ATOM 0 HA LEU A 28 3.798 -3.177 -6.624 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.708 -2.543 -3.963 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.226 -4.227 -3.912 1.00 1.00 H new ATOM 0 HG LEU A 28 5.291 -4.571 -5.595 1.00 1.00 H new ATOM 0 HD11 LEU A 28 7.113 -2.934 -5.114 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.709 -2.117 -5.841 1.00 1.00 H new ATOM 0 HD13 LEU A 28 6.001 -1.996 -4.090 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.766 -4.954 -3.631 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.666 -3.993 -2.614 1.00 1.00 H new ATOM 0 HD23 LEU A 28 5.116 -5.538 -3.306 1.00 1.00 H new ATOM 107 N ASN A 29 1.065 -4.530 -5.613 1.00 1.00 N ATOM 108 CA ASN A 29 0.172 -5.687 -5.848 1.00 1.00 C ATOM 109 C ASN A 29 -0.510 -5.527 -7.190 1.00 1.00 C ATOM 110 O ASN A 29 -0.715 -6.481 -7.913 1.00 1.00 O ATOM 111 CB ASN A 29 -0.811 -5.716 -4.722 1.00 1.00 C ATOM 112 CG ASN A 29 -1.558 -7.022 -4.688 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.275 -7.878 -3.873 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.505 -7.190 -5.556 1.00 1.00 N ATOM 0 H ASN A 29 0.690 -3.786 -5.025 1.00 1.00 H new ATOM 0 HA ASN A 29 0.720 -6.629 -5.876 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.290 -5.567 -3.776 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.517 -4.893 -4.830 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -3.037 -8.060 -5.568 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.718 -6.452 -6.227 1.00 1.00 H new ATOM 121 N LEU A 30 -0.846 -4.305 -7.489 1.00 1.00 N ATOM 122 CA LEU A 30 -1.518 -4.029 -8.789 1.00 1.00 C ATOM 123 C LEU A 30 -0.457 -4.171 -9.903 1.00 1.00 C ATOM 124 O LEU A 30 -0.770 -4.421 -11.049 1.00 1.00 O ATOM 125 CB LEU A 30 -2.074 -2.625 -8.654 1.00 1.00 C ATOM 126 CG LEU A 30 -2.846 -2.117 -9.911 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.771 -0.949 -9.474 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.852 -1.595 -10.991 1.00 1.00 C ATOM 0 H LEU A 30 -0.687 -3.491 -6.896 1.00 1.00 H new ATOM 0 HA LEU A 30 -2.329 -4.711 -9.042 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.743 -2.593 -7.794 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -1.252 -1.940 -8.445 1.00 1.00 H new ATOM 0 HG LEU A 30 -3.425 -2.938 -10.335 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.321 -0.578 -10.339 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.475 -1.304 -8.721 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.167 -0.144 -9.055 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -2.410 -1.245 -11.860 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.267 -0.772 -10.580 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -1.183 -2.402 -11.290 1.00 1.00 H new ATOM 140 N LEU A 31 0.785 -4.033 -9.522 1.00 1.00 N ATOM 141 CA LEU A 31 1.895 -4.142 -10.520 1.00 1.00 C ATOM 142 C LEU A 31 2.295 -5.578 -10.737 1.00 1.00 C ATOM 143 O LEU A 31 2.585 -5.937 -11.855 1.00 1.00 O ATOM 144 CB LEU A 31 3.096 -3.315 -10.004 1.00 1.00 C ATOM 145 CG LEU A 31 4.415 -3.603 -10.792 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.836 -2.330 -11.538 1.00 1.00 C ATOM 147 CD2 LEU A 31 5.528 -4.053 -9.806 1.00 1.00 C ATOM 0 H LEU A 31 1.081 -3.849 -8.563 1.00 1.00 H new ATOM 0 HA LEU A 31 1.558 -3.754 -11.481 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.859 -2.254 -10.078 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.254 -3.533 -8.948 1.00 1.00 H new ATOM 0 HG LEU A 31 4.252 -4.404 -11.513 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.756 -2.520 -12.091 1.00 1.00 H new ATOM 0 HD12 LEU A 31 4.048 -2.038 -12.233 1.00 1.00 H new ATOM 0 HD13 LEU A 31 5.003 -1.527 -10.821 1.00 1.00 H new ATOM 0 HD21 LEU A 31 6.446 -4.253 -10.360 1.00 1.00 H new ATOM 0 HD22 LEU A 31 5.709 -3.264 -9.077 1.00 1.00 H new ATOM 0 HD23 LEU A 31 5.212 -4.959 -9.289 1.00 1.00 H new ATOM 159 N THR A 32 2.314 -6.401 -9.733 1.00 1.00 N ATOM 160 CA THR A 32 2.725 -7.805 -10.040 1.00 1.00 C ATOM 161 C THR A 32 1.695 -8.389 -11.030 1.00 1.00 C ATOM 162 O THR A 32 2.000 -9.206 -11.877 1.00 1.00 O ATOM 163 CB THR A 32 2.786 -8.553 -8.687 1.00 1.00 C ATOM 164 OG1 THR A 32 3.581 -9.703 -8.927 1.00 1.00 O ATOM 165 CG2 THR A 32 1.445 -9.142 -8.226 1.00 1.00 C ATOM 0 H THR A 32 2.079 -6.188 -8.764 1.00 1.00 H new ATOM 0 HA THR A 32 3.703 -7.889 -10.515 1.00 1.00 H new ATOM 0 HB THR A 32 3.139 -7.840 -7.942 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.660 -10.224 -8.101 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.579 -9.648 -7.270 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.715 -8.340 -8.113 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.087 -9.856 -8.968 1.00 1.00 H new ATOM 173 N ARG A 33 0.484 -7.919 -10.910 1.00 1.00 N ATOM 174 CA ARG A 33 -0.596 -8.415 -11.805 1.00 1.00 C ATOM 175 C ARG A 33 -0.436 -8.009 -13.258 1.00 1.00 C ATOM 176 O ARG A 33 -0.770 -8.753 -14.155 1.00 1.00 O ATOM 177 CB ARG A 33 -1.920 -7.877 -11.307 1.00 1.00 C ATOM 178 CG ARG A 33 -2.203 -8.491 -9.946 1.00 1.00 C ATOM 179 CD ARG A 33 -3.540 -7.968 -9.421 1.00 1.00 C ATOM 180 NE ARG A 33 -4.271 -9.179 -8.929 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.439 -9.578 -9.377 1.00 1.00 C ATOM 182 NH1 ARG A 33 -6.055 -8.912 -10.316 1.00 1.00 N ATOM 183 NH2 ARG A 33 -5.956 -10.652 -8.856 1.00 1.00 N ATOM 0 H ARG A 33 0.197 -7.214 -10.231 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.547 -9.503 -11.774 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.885 -6.790 -11.233 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.718 -8.123 -12.008 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -2.230 -9.578 -10.024 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -1.403 -8.241 -9.249 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.392 -7.245 -8.619 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.101 -7.462 -10.207 1.00 1.00 H new ATOM 0 HE ARG A 33 -3.831 -9.733 -8.194 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.629 -8.073 -10.709 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.962 -9.231 -10.656 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -5.455 -11.155 -8.124 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.862 -10.991 -9.180 1.00 1.00 H new ATOM 197 N GLN A 34 0.076 -6.828 -13.433 1.00 1.00 N ATOM 198 CA GLN A 34 0.281 -6.299 -14.812 1.00 1.00 C ATOM 199 C GLN A 34 1.710 -6.524 -15.295 1.00 1.00 C ATOM 200 O GLN A 34 1.979 -6.508 -16.478 1.00 1.00 O ATOM 201 CB GLN A 34 -0.095 -4.810 -14.756 1.00 1.00 C ATOM 202 CG GLN A 34 0.983 -3.959 -14.029 1.00 1.00 C ATOM 203 CD GLN A 34 1.936 -3.348 -15.044 1.00 1.00 C ATOM 204 OE1 GLN A 34 3.139 -3.488 -14.964 1.00 1.00 O ATOM 205 NE2 GLN A 34 1.442 -2.663 -16.027 1.00 1.00 N ATOM 0 H GLN A 34 0.363 -6.202 -12.681 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.342 -6.823 -15.536 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.230 -4.433 -15.770 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -1.051 -4.697 -14.244 1.00 1.00 H new ATOM 0 HG2 GLN A 34 0.505 -3.171 -13.447 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.537 -4.582 -13.327 1.00 1.00 H new ATOM 0 HE21 GLN A 34 0.433 -2.538 -16.105 1.00 1.00 H new ATOM 0 HE22 GLN A 34 2.063 -2.249 -16.722 1.00 1.00 H new ATOM 214 N ARG A 35 2.576 -6.730 -14.341 1.00 1.00 N ATOM 215 CA ARG A 35 4.017 -6.966 -14.653 1.00 1.00 C ATOM 216 C ARG A 35 4.433 -8.428 -14.618 1.00 1.00 C ATOM 217 O ARG A 35 5.053 -8.889 -15.556 1.00 1.00 O ATOM 218 CB ARG A 35 4.847 -6.159 -13.648 1.00 1.00 C ATOM 219 CG ARG A 35 6.279 -5.942 -14.167 1.00 1.00 C ATOM 220 CD ARG A 35 6.480 -4.448 -14.470 1.00 1.00 C ATOM 221 NE ARG A 35 7.416 -4.340 -15.634 1.00 1.00 N ATOM 222 CZ ARG A 35 8.699 -4.127 -15.500 1.00 1.00 C ATOM 223 NH1 ARG A 35 9.219 -4.034 -14.309 1.00 1.00 N ATOM 224 NH2 ARG A 35 9.421 -4.009 -16.575 1.00 1.00 N ATOM 0 H ARG A 35 2.345 -6.745 -13.348 1.00 1.00 H new ATOM 0 HA ARG A 35 4.191 -6.645 -15.680 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.371 -5.195 -13.468 1.00 1.00 H new ATOM 0 HB3 ARG A 35 4.878 -6.682 -12.692 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.003 -6.276 -13.424 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.448 -6.535 -15.066 1.00 1.00 H new ATOM 0 HD2 ARG A 35 5.526 -3.973 -14.701 1.00 1.00 H new ATOM 0 HD3 ARG A 35 6.890 -3.934 -13.601 1.00 1.00 H new ATOM 0 HE ARG A 35 7.035 -4.437 -16.575 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.626 -4.127 -13.485 1.00 1.00 H new ATOM 0 HH12 ARG A 35 10.220 -3.868 -14.201 1.00 1.00 H new ATOM 0 HH21 ARG A 35 8.984 -4.083 -17.494 1.00 1.00 H new ATOM 0 HH22 ARG A 35 10.424 -3.842 -16.500 1.00 1.00 H new ATOM 238 N TYR A 36 4.104 -9.132 -13.568 1.00 1.00 N ATOM 239 CA TYR A 36 4.496 -10.559 -13.524 1.00 1.00 C ATOM 240 C TYR A 36 3.411 -11.238 -14.346 1.00 1.00 C ATOM 241 O TYR A 36 3.574 -12.317 -14.872 1.00 1.00 O ATOM 242 CB TYR A 36 4.487 -11.016 -12.065 1.00 1.00 C ATOM 243 CG TYR A 36 5.917 -10.919 -11.548 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.416 -9.698 -11.157 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.725 -12.030 -11.476 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.705 -9.582 -10.700 1.00 1.00 C ATOM 247 CE2 TYR A 36 8.017 -11.917 -11.018 1.00 1.00 C ATOM 248 CZ TYR A 36 8.519 -10.694 -10.627 1.00 1.00 C ATOM 249 OH TYR A 36 9.816 -10.586 -10.172 1.00 1.00 O ATOM 0 H TYR A 36 3.591 -8.785 -12.757 1.00 1.00 H new ATOM 0 HA TYR A 36 5.490 -10.780 -13.912 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.821 -10.390 -11.471 1.00 1.00 H new ATOM 0 HB3 TYR A 36 4.119 -12.039 -11.985 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.787 -8.822 -11.210 1.00 1.00 H new ATOM 0 HD2 TYR A 36 6.344 -12.994 -11.780 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.084 -8.617 -10.396 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.644 -12.795 -10.964 1.00 1.00 H new ATOM 0 HH TYR A 36 10.242 -11.468 -10.187 1.00 1.00 H new