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 : no HD1:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.286 X(o=-0.29,f=-0.0075) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.802 F(o=-1.4!,f=-0.8) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.526 0.008 -0.459 1.00 1.00 C HETATM 2 O ACE A 23 -2.006 -0.077 -1.570 1.00 1.00 O HETATM 3 CH3 ACE A 23 -2.418 -0.054 0.774 1.00 1.00 C HETATM 0 H1 ACE A 23 -2.121 -0.899 1.396 1.00 1.00 H new HETATM 0 H2 ACE A 23 -2.316 0.869 1.344 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.456 -0.177 0.466 1.00 1.00 H new ATOM 7 N LEU A 24 -0.240 0.133 -0.250 1.00 1.00 N ATOM 8 CA LEU A 24 0.749 0.211 -1.370 1.00 1.00 C ATOM 9 C LEU A 24 0.673 -0.997 -2.290 1.00 1.00 C ATOM 10 O LEU A 24 1.263 -1.060 -3.351 1.00 1.00 O ATOM 11 CB LEU A 24 2.142 0.346 -0.724 1.00 1.00 C ATOM 12 CG LEU A 24 3.238 0.652 -1.781 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.255 2.164 -2.092 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.599 0.248 -1.204 1.00 1.00 C ATOM 0 H LEU A 24 0.178 0.186 0.679 1.00 1.00 H new ATOM 0 HA LEU A 24 0.531 1.069 -2.006 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.122 1.142 0.021 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.390 -0.576 -0.199 1.00 1.00 H new ATOM 0 HG LEU A 24 3.031 0.097 -2.696 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.025 2.374 -2.834 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.283 2.466 -2.482 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.469 2.721 -1.180 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.380 0.457 -1.935 1.00 1.00 H new ATOM 0 HD22 LEU A 24 4.792 0.817 -0.294 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.594 -0.817 -0.972 1.00 1.00 H new ATOM 26 N ARG A 25 -0.094 -1.946 -1.851 1.00 1.00 N ATOM 27 CA ARG A 25 -0.275 -3.194 -2.636 1.00 1.00 C ATOM 28 C ARG A 25 -0.931 -2.687 -3.903 1.00 1.00 C ATOM 29 O ARG A 25 -0.608 -3.101 -4.997 1.00 1.00 O ATOM 30 CB ARG A 25 -1.201 -4.165 -1.869 1.00 1.00 C ATOM 31 CG ARG A 25 -0.711 -4.373 -0.411 1.00 1.00 C ATOM 32 CD ARG A 25 0.822 -4.597 -0.332 1.00 1.00 C ATOM 33 NE ARG A 25 1.209 -5.684 -1.305 1.00 1.00 N ATOM 34 CZ ARG A 25 1.499 -6.907 -0.936 1.00 1.00 C ATOM 35 NH1 ARG A 25 1.435 -7.244 0.316 1.00 1.00 N ATOM 36 NH2 ARG A 25 1.843 -7.770 -1.846 1.00 1.00 N ATOM 0 H ARG A 25 -0.610 -1.912 -0.972 1.00 1.00 H new ATOM 0 HA ARG A 25 0.645 -3.747 -2.826 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.218 -3.772 -1.861 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.234 -5.125 -2.385 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.980 -3.503 0.188 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.224 -5.231 0.024 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.350 -3.674 -0.569 1.00 1.00 H new ATOM 0 HD3 ARG A 25 1.110 -4.878 0.681 1.00 1.00 H new ATOM 0 HE ARG A 25 1.247 -5.455 -2.298 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.158 -6.556 1.016 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.661 -8.197 0.600 1.00 1.00 H new ATOM 0 HH21 ARG A 25 1.883 -7.489 -2.826 1.00 1.00 H new ATOM 0 HH22 ARG A 25 2.073 -8.727 -1.580 1.00 1.00 H new ATOM 50 N HIS A 26 -1.836 -1.772 -3.705 1.00 1.00 N ATOM 51 CA HIS A 26 -2.560 -1.176 -4.851 1.00 1.00 C ATOM 52 C HIS A 26 -1.593 -0.778 -5.983 1.00 1.00 C ATOM 53 O HIS A 26 -1.976 -0.628 -7.124 1.00 1.00 O ATOM 54 CB HIS A 26 -3.315 0.059 -4.381 1.00 1.00 C ATOM 55 CG HIS A 26 -4.427 0.274 -5.398 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.303 1.080 -6.406 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.656 -0.325 -5.408 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.466 0.939 -6.987 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.324 0.112 -6.441 1.00 1.00 N ATOM 0 H HIS A 26 -2.105 -1.411 -2.790 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.253 -1.922 -5.240 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.722 -0.088 -3.381 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.656 0.926 -4.332 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.014 -1.040 -4.682 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.711 1.485 -7.886 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.268 -0.128 -6.744 1.00 1.00 H new ATOM 67 N TYR A 27 -0.350 -0.617 -5.614 1.00 1.00 N ATOM 68 CA TYR A 27 0.702 -0.229 -6.587 1.00 1.00 C ATOM 69 C TYR A 27 1.818 -1.251 -6.773 1.00 1.00 C ATOM 70 O TYR A 27 2.366 -1.350 -7.847 1.00 1.00 O ATOM 71 CB TYR A 27 1.237 1.111 -6.090 1.00 1.00 C ATOM 72 CG TYR A 27 2.373 1.647 -6.964 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.092 2.293 -8.150 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.690 1.495 -6.575 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.114 2.782 -8.935 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.708 1.983 -7.361 1.00 1.00 C ATOM 77 CZ TYR A 27 4.423 2.628 -8.544 1.00 1.00 C ATOM 78 OH TYR A 27 5.444 3.112 -9.328 1.00 1.00 O ATOM 0 H TYR A 27 -0.017 -0.742 -4.658 1.00 1.00 H new ATOM 0 HA TYR A 27 0.268 -0.167 -7.585 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.425 1.838 -6.069 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.592 1.000 -5.066 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.066 2.416 -8.465 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.922 0.990 -5.649 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.886 3.288 -9.861 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.735 1.860 -7.049 1.00 1.00 H new ATOM 0 HH TYR A 27 6.304 2.918 -8.901 1.00 1.00 H new ATOM 88 N LEU A 28 2.137 -1.998 -5.759 1.00 1.00 N ATOM 89 CA LEU A 28 3.222 -3.011 -5.862 1.00 1.00 C ATOM 90 C LEU A 28 2.598 -4.312 -6.293 1.00 1.00 C ATOM 91 O LEU A 28 3.111 -5.102 -7.057 1.00 1.00 O ATOM 92 CB LEU A 28 3.850 -3.171 -4.498 1.00 1.00 C ATOM 93 CG LEU A 28 5.329 -3.611 -4.647 1.00 1.00 C ATOM 94 CD1 LEU A 28 6.203 -2.368 -4.899 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.794 -4.312 -3.351 1.00 1.00 C ATOM 0 H LEU A 28 1.685 -1.950 -4.846 1.00 1.00 H new ATOM 0 HA LEU A 28 3.984 -2.708 -6.580 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.795 -2.230 -3.950 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.298 -3.911 -3.918 1.00 1.00 H new ATOM 0 HG LEU A 28 5.422 -4.303 -5.484 1.00 1.00 H new ATOM 0 HD11 LEU A 28 7.245 -2.671 -5.005 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.875 -1.872 -5.812 1.00 1.00 H new ATOM 0 HD13 LEU A 28 6.109 -1.680 -4.059 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.834 -4.621 -3.457 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.704 -3.622 -2.512 1.00 1.00 H new ATOM 0 HD23 LEU A 28 5.172 -5.188 -3.168 1.00 1.00 H new ATOM 107 N ASN A 29 1.431 -4.472 -5.761 1.00 1.00 N ATOM 108 CA ASN A 29 0.681 -5.702 -6.061 1.00 1.00 C ATOM 109 C ASN A 29 0.073 -5.537 -7.433 1.00 1.00 C ATOM 110 O ASN A 29 0.093 -6.448 -8.235 1.00 1.00 O ATOM 111 CB ASN A 29 -0.351 -5.864 -4.987 1.00 1.00 C ATOM 112 CG ASN A 29 -0.936 -7.235 -5.147 1.00 1.00 C ATOM 113 OD1 ASN A 29 -0.511 -8.181 -4.518 1.00 1.00 O ATOM 114 ND2 ASN A 29 -1.908 -7.362 -5.991 1.00 1.00 N ATOM 0 H ASN A 29 0.969 -3.810 -5.137 1.00 1.00 H new ATOM 0 HA ASN A 29 1.303 -6.597 -6.074 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.097 -5.748 -4.000 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.125 -5.101 -5.077 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.337 -8.275 -6.141 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.245 -6.549 -6.506 1.00 1.00 H new ATOM 121 N LEU A 30 -0.448 -4.369 -7.686 1.00 1.00 N ATOM 122 CA LEU A 30 -1.058 -4.130 -9.025 1.00 1.00 C ATOM 123 C LEU A 30 0.096 -4.295 -10.028 1.00 1.00 C ATOM 124 O LEU A 30 -0.101 -4.695 -11.158 1.00 1.00 O ATOM 125 CB LEU A 30 -1.621 -2.727 -9.010 1.00 1.00 C ATOM 126 CG LEU A 30 -2.302 -2.356 -10.361 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.593 -1.562 -10.063 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.349 -1.471 -11.196 1.00 1.00 C ATOM 0 H LEU A 30 -0.479 -3.582 -7.038 1.00 1.00 H new ATOM 0 HA LEU A 30 -1.868 -4.810 -9.288 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.347 -2.636 -8.202 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -0.820 -2.017 -8.801 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.535 -3.264 -10.917 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.081 -1.295 -11.001 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.267 -2.175 -9.465 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.343 -0.655 -9.513 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.827 -1.212 -12.141 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.121 -0.560 -10.643 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.426 -2.016 -11.394 1.00 1.00 H new ATOM 140 N LEU A 31 1.280 -3.998 -9.551 1.00 1.00 N ATOM 141 CA LEU A 31 2.492 -4.110 -10.399 1.00 1.00 C ATOM 142 C LEU A 31 2.698 -5.580 -10.642 1.00 1.00 C ATOM 143 O LEU A 31 2.965 -5.966 -11.755 1.00 1.00 O ATOM 144 CB LEU A 31 3.722 -3.516 -9.662 1.00 1.00 C ATOM 145 CG LEU A 31 4.555 -2.593 -10.592 1.00 1.00 C ATOM 146 CD1 LEU A 31 5.059 -3.374 -11.817 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.719 -1.385 -11.069 1.00 1.00 C ATOM 0 H LEU A 31 1.453 -3.679 -8.598 1.00 1.00 H new ATOM 0 HA LEU A 31 2.373 -3.562 -11.334 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.388 -2.951 -8.792 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.352 -4.326 -9.293 1.00 1.00 H new ATOM 0 HG LEU A 31 5.407 -2.229 -10.017 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.641 -2.711 -12.457 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.686 -4.202 -11.488 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.208 -3.763 -12.376 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.327 -0.755 -11.719 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.848 -1.740 -11.620 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.391 -0.806 -10.206 1.00 1.00 H new ATOM 159 N THR A 32 2.571 -6.396 -9.640 1.00 1.00 N ATOM 160 CA THR A 32 2.784 -7.851 -9.932 1.00 1.00 C ATOM 161 C THR A 32 1.612 -8.350 -10.796 1.00 1.00 C ATOM 162 O THR A 32 1.757 -9.278 -11.566 1.00 1.00 O ATOM 163 CB THR A 32 2.893 -8.601 -8.567 1.00 1.00 C ATOM 164 OG1 THR A 32 3.752 -9.708 -8.808 1.00 1.00 O ATOM 165 CG2 THR A 32 1.586 -9.220 -8.020 1.00 1.00 C ATOM 0 H THR A 32 2.342 -6.147 -8.678 1.00 1.00 H new ATOM 0 HA THR A 32 3.702 -8.034 -10.491 1.00 1.00 H new ATOM 0 HB THR A 32 3.222 -7.862 -7.837 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.863 -10.222 -7.981 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.787 -9.713 -7.069 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.845 -8.434 -7.872 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.203 -9.950 -8.733 1.00 1.00 H new ATOM 173 N ARG A 33 0.480 -7.708 -10.672 1.00 1.00 N ATOM 174 CA ARG A 33 -0.705 -8.135 -11.471 1.00 1.00 C ATOM 175 C ARG A 33 -0.588 -7.672 -12.925 1.00 1.00 C ATOM 176 O ARG A 33 -1.077 -8.345 -13.811 1.00 1.00 O ATOM 177 CB ARG A 33 -1.997 -7.536 -10.864 1.00 1.00 C ATOM 178 CG ARG A 33 -2.237 -8.007 -9.394 1.00 1.00 C ATOM 179 CD ARG A 33 -3.575 -8.767 -9.299 1.00 1.00 C ATOM 180 NE ARG A 33 -3.324 -10.060 -9.997 1.00 1.00 N ATOM 181 CZ ARG A 33 -3.795 -11.223 -9.615 1.00 1.00 C ATOM 182 NH1 ARG A 33 -4.580 -11.331 -8.575 1.00 1.00 N ATOM 183 NH2 ARG A 33 -3.436 -12.263 -10.313 1.00 1.00 N ATOM 0 H ARG A 33 0.326 -6.910 -10.055 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.746 -9.224 -11.446 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.937 -6.448 -10.889 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.851 -7.822 -11.478 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.419 -8.651 -9.071 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.249 -7.147 -8.725 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.867 -8.927 -8.261 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.382 -8.210 -9.775 1.00 1.00 H new ATOM 0 HE ARG A 33 -2.742 -10.039 -10.835 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.838 -10.500 -8.042 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -4.934 -12.246 -8.296 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -2.816 -12.150 -11.115 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -3.775 -13.190 -10.057 1.00 1.00 H new ATOM 197 N GLN A 34 0.042 -6.548 -13.137 1.00 1.00 N ATOM 198 CA GLN A 34 0.198 -6.036 -14.525 1.00 1.00 C ATOM 199 C GLN A 34 1.583 -6.386 -15.082 1.00 1.00 C ATOM 200 O GLN A 34 1.788 -6.349 -16.281 1.00 1.00 O ATOM 201 CB GLN A 34 -0.024 -4.519 -14.470 1.00 1.00 C ATOM 202 CG GLN A 34 1.117 -3.802 -13.697 1.00 1.00 C ATOM 203 CD GLN A 34 2.062 -3.056 -14.639 1.00 1.00 C ATOM 204 OE1 GLN A 34 2.345 -3.549 -15.807 1.00 1.00 O flip ATOM 205 NE2 GLN A 34 2.565 -2.001 -14.319 1.00 1.00 N flip ATOM 0 H GLN A 34 0.454 -5.964 -12.409 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.526 -6.497 -15.196 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.083 -4.122 -15.484 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.979 -4.308 -13.989 1.00 1.00 H new ATOM 0 HG2 GLN A 34 0.686 -3.100 -12.983 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.682 -4.535 -13.121 1.00 1.00 H new ATOM 0 HE21 GLN A 34 2.358 -1.593 -13.407 1.00 1.00 H new ATOM 0 HE22 GLN A 34 3.195 -1.521 -14.962 1.00 1.00 H new ATOM 214 N ARG A 35 2.497 -6.696 -14.201 1.00 1.00 N ATOM 215 CA ARG A 35 3.876 -7.060 -14.646 1.00 1.00 C ATOM 216 C ARG A 35 4.045 -8.579 -14.629 1.00 1.00 C ATOM 217 O ARG A 35 4.512 -9.117 -15.614 1.00 1.00 O ATOM 218 CB ARG A 35 4.896 -6.376 -13.704 1.00 1.00 C ATOM 219 CG ARG A 35 6.241 -6.088 -14.427 1.00 1.00 C ATOM 220 CD ARG A 35 6.136 -4.736 -15.183 1.00 1.00 C ATOM 221 NE ARG A 35 7.518 -4.259 -15.559 1.00 1.00 N ATOM 222 CZ ARG A 35 7.959 -4.178 -16.793 1.00 1.00 C ATOM 223 NH1 ARG A 35 7.203 -4.540 -17.792 1.00 1.00 N ATOM 224 NH2 ARG A 35 9.163 -3.722 -16.997 1.00 1.00 N ATOM 0 H ARG A 35 2.349 -6.713 -13.192 1.00 1.00 H new ATOM 0 HA ARG A 35 4.047 -6.717 -15.667 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.477 -5.442 -13.330 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.077 -7.014 -12.839 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.056 -6.051 -13.704 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.471 -6.892 -15.126 1.00 1.00 H new ATOM 0 HD2 ARG A 35 5.525 -4.854 -16.078 1.00 1.00 H new ATOM 0 HD3 ARG A 35 5.642 -3.994 -14.556 1.00 1.00 H new ATOM 0 HE ARG A 35 8.149 -3.982 -14.807 1.00 1.00 H new ATOM 0 HH11 ARG A 35 6.261 -4.890 -17.618 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.554 -4.474 -18.747 1.00 1.00 H new ATOM 0 HH21 ARG A 35 9.741 -3.437 -16.206 1.00 1.00 H new ATOM 0 HH22 ARG A 35 9.527 -3.650 -17.947 1.00 1.00 H new ATOM 238 N TYR A 36 3.678 -9.265 -13.571 1.00 1.00 N ATOM 239 CA TYR A 36 3.852 -10.739 -13.585 1.00 1.00 C ATOM 240 C TYR A 36 2.535 -11.253 -14.168 1.00 1.00 C ATOM 241 O TYR A 36 1.822 -12.057 -13.604 1.00 1.00 O ATOM 242 CB TYR A 36 4.081 -11.184 -12.143 1.00 1.00 C ATOM 243 CG TYR A 36 5.581 -11.152 -11.861 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.170 -9.983 -11.431 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.358 -12.277 -12.035 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.519 -9.931 -11.178 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.710 -12.227 -11.782 1.00 1.00 C ATOM 248 CZ TYR A 36 8.301 -11.058 -11.352 1.00 1.00 C ATOM 249 OH TYR A 36 9.658 -11.038 -11.105 1.00 1.00 O ATOM 0 H TYR A 36 3.275 -8.872 -12.720 1.00 1.00 H new ATOM 0 HA TYR A 36 4.695 -11.111 -14.168 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.552 -10.526 -11.454 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.688 -12.189 -11.989 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.565 -9.099 -11.292 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.906 -13.199 -12.370 1.00 1.00 H new ATOM 0 HE1 TYR A 36 7.970 -9.009 -10.843 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.313 -13.112 -11.922 1.00 1.00 H new ATOM 0 HH TYR A 36 10.036 -11.924 -11.283 1.00 1.00 H new HETATM 259 N NH2 A 37 2.188 -10.768 -15.322 1.00 1.00 N TER 262 NH2 A 37