USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 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 : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.265 X(o=-0.27,f=-0.006) USER MOD Single : A 32 THR OG1 : rot 32:sc= 0.171 USER MOD Single : A 34 GLN : amide:sc= -0.33 K(o=-0.33,f=-3.1!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.374 0.015 -0.484 1.00 1.00 C HETATM 2 O ACE A 23 -1.811 -0.023 -1.614 1.00 1.00 O HETATM 3 CH3 ACE A 23 -2.315 -0.026 0.714 1.00 1.00 C HETATM 0 H1 ACE A 23 -2.085 -0.897 1.327 1.00 1.00 H new HETATM 0 H2 ACE A 23 -2.188 0.879 1.307 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.346 -0.090 0.365 1.00 1.00 H new ATOM 7 N LEU A 24 -0.092 0.073 -0.227 1.00 1.00 N ATOM 8 CA LEU A 24 0.928 0.122 -1.314 1.00 1.00 C ATOM 9 C LEU A 24 0.839 -1.077 -2.250 1.00 1.00 C ATOM 10 O LEU A 24 1.460 -1.153 -3.290 1.00 1.00 O ATOM 11 CB LEU A 24 2.294 0.218 -0.614 1.00 1.00 C ATOM 12 CG LEU A 24 3.419 0.555 -1.633 1.00 1.00 C ATOM 13 CD1 LEU A 24 4.097 1.884 -1.237 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.460 -0.569 -1.607 1.00 1.00 C ATOM 0 H LEU A 24 0.298 0.089 0.715 1.00 1.00 H new ATOM 0 HA LEU A 24 0.762 0.983 -1.962 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.257 0.985 0.160 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.519 -0.726 -0.117 1.00 1.00 H new ATOM 0 HG LEU A 24 2.994 0.651 -2.632 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.885 2.118 -1.953 1.00 1.00 H new ATOM 0 HD12 LEU A 24 3.357 2.684 -1.238 1.00 1.00 H new ATOM 0 HD13 LEU A 24 4.528 1.790 -0.240 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.255 -0.345 -2.318 1.00 1.00 H new ATOM 0 HD22 LEU A 24 4.881 -0.652 -0.605 1.00 1.00 H new ATOM 0 HD23 LEU A 24 3.985 -1.511 -1.879 1.00 1.00 H new ATOM 26 N ARG A 25 0.031 -2.003 -1.841 1.00 1.00 N ATOM 27 CA ARG A 25 -0.174 -3.241 -2.643 1.00 1.00 C ATOM 28 C ARG A 25 -0.885 -2.700 -3.872 1.00 1.00 C ATOM 29 O ARG A 25 -0.600 -3.078 -4.989 1.00 1.00 O ATOM 30 CB ARG A 25 -1.074 -4.221 -1.882 1.00 1.00 C ATOM 31 CG ARG A 25 -0.242 -5.075 -0.915 1.00 1.00 C ATOM 32 CD ARG A 25 0.283 -4.189 0.218 1.00 1.00 C ATOM 33 NE ARG A 25 1.659 -3.713 -0.159 1.00 1.00 N ATOM 34 CZ ARG A 25 2.714 -3.819 0.619 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.611 -4.351 1.802 1.00 1.00 N ATOM 36 NH2 ARG A 25 3.864 -3.382 0.185 1.00 1.00 N ATOM 0 H ARG A 25 -0.506 -1.959 -0.975 1.00 1.00 H new ATOM 0 HA ARG A 25 0.742 -3.788 -2.869 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.834 -3.671 -1.328 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.598 -4.866 -2.588 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.851 -5.882 -0.508 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.590 -5.539 -1.445 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -0.383 -3.341 0.377 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.317 -4.748 1.153 1.00 1.00 H new ATOM 0 HE ARG A 25 1.782 -3.281 -1.075 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.707 -4.690 2.132 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.434 -4.430 2.399 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.934 -2.966 -0.744 1.00 1.00 H new ATOM 0 HH22 ARG A 25 4.693 -3.456 0.775 1.00 1.00 H new ATOM 50 N HIS A 26 -1.796 -1.801 -3.623 1.00 1.00 N ATOM 51 CA HIS A 26 -2.568 -1.178 -4.729 1.00 1.00 C ATOM 52 C HIS A 26 -1.634 -0.783 -5.889 1.00 1.00 C ATOM 53 O HIS A 26 -2.047 -0.654 -7.022 1.00 1.00 O ATOM 54 CB HIS A 26 -3.282 0.067 -4.213 1.00 1.00 C ATOM 55 CG HIS A 26 -4.359 0.397 -5.240 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.172 1.265 -6.185 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.611 -0.145 -5.323 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.322 1.217 -6.805 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.229 0.393 -6.340 1.00 1.00 N ATOM 0 H HIS A 26 -2.040 -1.469 -2.690 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.297 -1.902 -5.094 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.722 -0.115 -3.233 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.584 0.897 -4.100 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.020 -0.892 -4.659 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.518 1.834 -7.669 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.173 0.217 -6.684 1.00 1.00 H new ATOM 67 N TYR A 27 -0.382 -0.600 -5.558 1.00 1.00 N ATOM 68 CA TYR A 27 0.620 -0.216 -6.583 1.00 1.00 C ATOM 69 C TYR A 27 1.745 -1.234 -6.775 1.00 1.00 C ATOM 70 O TYR A 27 2.311 -1.293 -7.842 1.00 1.00 O ATOM 71 CB TYR A 27 1.141 1.171 -6.146 1.00 1.00 C ATOM 72 CG TYR A 27 2.323 1.655 -6.993 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.265 1.603 -8.371 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.460 2.152 -6.383 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.326 2.039 -9.133 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.522 2.588 -7.149 1.00 1.00 C ATOM 77 CZ TYR A 27 4.460 2.534 -8.526 1.00 1.00 C ATOM 78 OH TYR A 27 5.523 2.968 -9.289 1.00 1.00 O ATOM 0 H TYR A 27 -0.013 -0.702 -4.613 1.00 1.00 H new ATOM 0 HA TYR A 27 0.157 -0.185 -7.569 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.330 1.896 -6.214 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.443 1.127 -5.100 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.380 1.217 -8.856 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.517 2.199 -5.306 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.269 1.993 -10.211 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.408 2.974 -6.667 1.00 1.00 H new ATOM 0 HH TYR A 27 6.239 3.286 -8.701 1.00 1.00 H new ATOM 88 N LEU A 28 2.051 -2.018 -5.781 1.00 1.00 N ATOM 89 CA LEU A 28 3.141 -3.032 -5.891 1.00 1.00 C ATOM 90 C LEU A 28 2.519 -4.319 -6.360 1.00 1.00 C ATOM 91 O LEU A 28 3.042 -5.083 -7.140 1.00 1.00 O ATOM 92 CB LEU A 28 3.760 -3.247 -4.528 1.00 1.00 C ATOM 93 CG LEU A 28 5.207 -3.794 -4.697 1.00 1.00 C ATOM 94 CD1 LEU A 28 6.137 -2.685 -5.242 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.737 -4.297 -3.338 1.00 1.00 C ATOM 0 H LEU A 28 1.582 -2.000 -4.875 1.00 1.00 H new ATOM 0 HA LEU A 28 3.911 -2.698 -6.586 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.777 -2.310 -3.972 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.159 -3.949 -3.950 1.00 1.00 H new ATOM 0 HG LEU A 28 5.190 -4.621 -5.407 1.00 1.00 H new ATOM 0 HD11 LEU A 28 7.146 -3.080 -5.356 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.769 -2.345 -6.210 1.00 1.00 H new ATOM 0 HD13 LEU A 28 6.152 -1.847 -4.545 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.750 -4.679 -3.461 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.744 -3.474 -2.623 1.00 1.00 H new ATOM 0 HD23 LEU A 28 5.092 -5.094 -2.968 1.00 1.00 H new ATOM 107 N ASN A 29 1.356 -4.493 -5.826 1.00 1.00 N ATOM 108 CA ASN A 29 0.569 -5.699 -6.140 1.00 1.00 C ATOM 109 C ASN A 29 -0.065 -5.475 -7.491 1.00 1.00 C ATOM 110 O ASN A 29 -0.100 -6.373 -8.306 1.00 1.00 O ATOM 111 CB ASN A 29 -0.439 -5.870 -5.037 1.00 1.00 C ATOM 112 CG ASN A 29 -1.119 -7.197 -5.247 1.00 1.00 C ATOM 113 OD1 ASN A 29 -0.753 -8.215 -4.703 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.129 -7.212 -6.048 1.00 1.00 N ATOM 0 H ASN A 29 0.912 -3.843 -5.177 1.00 1.00 H new ATOM 0 HA ASN A 29 1.164 -6.611 -6.195 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.050 -5.839 -4.063 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.167 -5.059 -5.054 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.625 -8.085 -6.227 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.432 -6.351 -6.503 1.00 1.00 H new ATOM 121 N LEU A 30 -0.550 -4.288 -7.727 1.00 1.00 N ATOM 122 CA LEU A 30 -1.173 -4.035 -9.056 1.00 1.00 C ATOM 123 C LEU A 30 -0.023 -4.209 -10.067 1.00 1.00 C ATOM 124 O LEU A 30 -0.223 -4.601 -11.200 1.00 1.00 O ATOM 125 CB LEU A 30 -1.725 -2.621 -9.017 1.00 1.00 C ATOM 126 CG LEU A 30 -2.485 -2.238 -10.315 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.559 -1.184 -9.950 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.500 -1.644 -11.357 1.00 1.00 C ATOM 0 H LEU A 30 -0.544 -3.502 -7.077 1.00 1.00 H new ATOM 0 HA LEU A 30 -1.994 -4.700 -9.325 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.397 -2.521 -8.165 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -0.905 -1.920 -8.861 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.951 -3.122 -10.749 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.108 -0.898 -10.847 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.250 -1.606 -9.221 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.076 -0.304 -9.525 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -2.045 -1.379 -12.263 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.028 -0.753 -10.944 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.735 -2.382 -11.597 1.00 1.00 H new ATOM 140 N LEU A 31 1.167 -3.928 -9.592 1.00 1.00 N ATOM 141 CA LEU A 31 2.387 -4.049 -10.449 1.00 1.00 C ATOM 142 C LEU A 31 2.671 -5.512 -10.717 1.00 1.00 C ATOM 143 O LEU A 31 3.216 -5.858 -11.744 1.00 1.00 O ATOM 144 CB LEU A 31 3.613 -3.420 -9.739 1.00 1.00 C ATOM 145 CG LEU A 31 4.371 -2.432 -10.669 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.853 -3.143 -11.952 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.469 -1.232 -11.040 1.00 1.00 C ATOM 0 H LEU A 31 1.346 -3.617 -8.637 1.00 1.00 H new ATOM 0 HA LEU A 31 2.208 -3.523 -11.387 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.285 -2.896 -8.842 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.292 -4.210 -9.417 1.00 1.00 H new ATOM 0 HG LEU A 31 5.242 -2.064 -10.127 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.380 -2.431 -12.586 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.525 -3.959 -11.685 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.994 -3.542 -12.491 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.018 -0.552 -11.691 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.580 -1.592 -11.558 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.173 -0.705 -10.133 1.00 1.00 H new ATOM 159 N THR A 32 2.299 -6.359 -9.803 1.00 1.00 N ATOM 160 CA THR A 32 2.569 -7.800 -10.060 1.00 1.00 C ATOM 161 C THR A 32 1.425 -8.259 -10.971 1.00 1.00 C ATOM 162 O THR A 32 1.632 -9.022 -11.893 1.00 1.00 O ATOM 163 CB THR A 32 2.614 -8.521 -8.681 1.00 1.00 C ATOM 164 OG1 THR A 32 3.529 -9.588 -8.884 1.00 1.00 O ATOM 165 CG2 THR A 32 1.310 -9.195 -8.207 1.00 1.00 C ATOM 0 H THR A 32 1.838 -6.132 -8.922 1.00 1.00 H new ATOM 0 HA THR A 32 3.518 -8.017 -10.550 1.00 1.00 H new ATOM 0 HB THR A 32 2.853 -7.767 -7.931 1.00 1.00 H new ATOM 0 HG1 THR A 32 4.210 -9.316 -9.534 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.474 -9.661 -7.235 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.523 -8.446 -8.123 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.011 -9.956 -8.928 1.00 1.00 H new ATOM 173 N ARG A 33 0.243 -7.758 -10.704 1.00 1.00 N ATOM 174 CA ARG A 33 -0.945 -8.130 -11.521 1.00 1.00 C ATOM 175 C ARG A 33 -0.733 -7.630 -12.952 1.00 1.00 C ATOM 176 O ARG A 33 -1.315 -8.168 -13.873 1.00 1.00 O ATOM 177 CB ARG A 33 -2.216 -7.473 -10.925 1.00 1.00 C ATOM 178 CG ARG A 33 -2.690 -8.221 -9.643 1.00 1.00 C ATOM 179 CD ARG A 33 -3.752 -9.290 -10.026 1.00 1.00 C ATOM 180 NE ARG A 33 -4.243 -9.947 -8.761 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.507 -10.221 -8.510 1.00 1.00 C ATOM 182 NH1 ARG A 33 -6.435 -9.929 -9.377 1.00 1.00 N ATOM 183 NH2 ARG A 33 -5.815 -10.795 -7.379 1.00 1.00 N ATOM 0 H ARG A 33 0.053 -7.101 -9.947 1.00 1.00 H new ATOM 0 HA ARG A 33 -1.071 -9.213 -11.519 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.011 -6.430 -10.685 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -3.014 -7.478 -11.668 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.841 -8.697 -9.152 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -3.113 -7.512 -8.931 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -4.582 -8.826 -10.559 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.318 -10.033 -10.695 1.00 1.00 H new ATOM 0 HE ARG A 33 -3.552 -10.196 -8.053 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -6.186 -9.484 -10.260 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.410 -10.146 -9.172 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -5.082 -11.024 -6.707 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.788 -11.015 -7.167 1.00 1.00 H new ATOM 197 N GLN A 34 0.084 -6.617 -13.098 1.00 1.00 N ATOM 198 CA GLN A 34 0.344 -6.076 -14.466 1.00 1.00 C ATOM 199 C GLN A 34 1.700 -6.509 -15.054 1.00 1.00 C ATOM 200 O GLN A 34 1.815 -6.659 -16.254 1.00 1.00 O ATOM 201 CB GLN A 34 0.220 -4.539 -14.349 1.00 1.00 C ATOM 202 CG GLN A 34 1.524 -3.846 -13.864 1.00 1.00 C ATOM 203 CD GLN A 34 2.297 -3.300 -15.055 1.00 1.00 C ATOM 204 OE1 GLN A 34 3.440 -3.630 -15.295 1.00 1.00 O ATOM 205 NE2 GLN A 34 1.706 -2.454 -15.839 1.00 1.00 N ATOM 0 H GLN A 34 0.577 -6.146 -12.339 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.381 -6.482 -15.172 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.060 -4.130 -15.320 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.588 -4.299 -13.658 1.00 1.00 H new ATOM 0 HG2 GLN A 34 1.281 -3.037 -13.176 1.00 1.00 H new ATOM 0 HG3 GLN A 34 2.141 -4.557 -13.315 1.00 1.00 H new ATOM 0 HE21 GLN A 34 0.746 -2.168 -15.649 1.00 1.00 H new ATOM 0 HE22 GLN A 34 2.201 -2.074 -16.646 1.00 1.00 H new ATOM 214 N ARG A 35 2.682 -6.697 -14.213 1.00 1.00 N ATOM 215 CA ARG A 35 4.028 -7.116 -14.719 1.00 1.00 C ATOM 216 C ARG A 35 4.306 -8.612 -14.547 1.00 1.00 C ATOM 217 O ARG A 35 4.949 -9.202 -15.394 1.00 1.00 O ATOM 218 CB ARG A 35 5.091 -6.256 -13.976 1.00 1.00 C ATOM 219 CG ARG A 35 6.403 -6.145 -14.794 1.00 1.00 C ATOM 220 CD ARG A 35 6.273 -5.060 -15.898 1.00 1.00 C ATOM 221 NE ARG A 35 7.494 -5.193 -16.781 1.00 1.00 N ATOM 222 CZ ARG A 35 8.288 -4.206 -17.120 1.00 1.00 C ATOM 223 NH1 ARG A 35 8.054 -2.990 -16.717 1.00 1.00 N ATOM 224 NH2 ARG A 35 9.312 -4.484 -17.876 1.00 1.00 N ATOM 0 H ARG A 35 2.614 -6.580 -13.202 1.00 1.00 H new ATOM 0 HA ARG A 35 4.067 -6.948 -15.795 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.690 -5.259 -13.792 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.304 -6.699 -13.003 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.231 -5.898 -14.130 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.636 -7.108 -15.249 1.00 1.00 H new ATOM 0 HD2 ARG A 35 5.360 -5.203 -16.476 1.00 1.00 H new ATOM 0 HD3 ARG A 35 6.220 -4.064 -15.458 1.00 1.00 H new ATOM 0 HE ARG A 35 7.717 -6.121 -17.140 1.00 1.00 H new ATOM 0 HH11 ARG A 35 7.244 -2.795 -16.129 1.00 1.00 H new ATOM 0 HH12 ARG A 35 8.681 -2.233 -16.989 1.00 1.00 H new ATOM 0 HH21 ARG A 35 9.474 -5.443 -18.183 1.00 1.00 H new ATOM 0 HH22 ARG A 35 9.952 -3.743 -18.160 1.00 1.00 H new ATOM 238 N TYR A 36 3.829 -9.220 -13.491 1.00 1.00 N ATOM 239 CA TYR A 36 4.076 -10.668 -13.284 1.00 1.00 C ATOM 240 C TYR A 36 2.883 -11.383 -13.925 1.00 1.00 C ATOM 241 O TYR A 36 2.189 -12.190 -13.338 1.00 1.00 O ATOM 242 CB TYR A 36 4.156 -10.879 -11.785 1.00 1.00 C ATOM 243 CG TYR A 36 5.541 -10.490 -11.257 1.00 1.00 C ATOM 244 CD1 TYR A 36 5.952 -9.172 -11.290 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.393 -11.440 -10.738 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.189 -8.811 -10.812 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.634 -11.078 -10.259 1.00 1.00 C ATOM 248 CZ TYR A 36 8.037 -9.758 -10.294 1.00 1.00 C ATOM 249 OH TYR A 36 9.268 -9.375 -9.813 1.00 1.00 O ATOM 0 H TYR A 36 3.277 -8.768 -12.762 1.00 1.00 H new ATOM 0 HA TYR A 36 4.996 -11.049 -13.728 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.391 -10.283 -11.287 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.951 -11.923 -11.548 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.295 -8.417 -11.696 1.00 1.00 H new ATOM 0 HD2 TYR A 36 6.087 -12.475 -10.706 1.00 1.00 H new ATOM 0 HE1 TYR A 36 7.496 -7.776 -10.844 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.294 -11.831 -9.854 1.00 1.00 H new ATOM 0 HH TYR A 36 9.748 -10.162 -9.480 1.00 1.00 H new HETATM 259 N NH2 A 37 2.637 -11.067 -15.159 1.00 1.00 N TER 262 NH2 A 37