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=-0.082) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.58 K(o=-1.6,f=-0.26) USER MOD Single : A 32 THR OG1 : rot 48:sc= 0.298 USER MOD Single : A 34 GLN : amide:sc= -0.426 X(o=-0.43,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.103 0.457 -0.346 1.00 1.00 C HETATM 2 O ACE A 23 -1.628 0.298 -1.426 1.00 1.00 O HETATM 3 CH3 ACE A 23 -1.944 0.561 0.921 1.00 1.00 C HETATM 0 H1 ACE A 23 -1.667 -0.239 1.608 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.767 1.526 1.397 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.000 0.471 0.665 1.00 1.00 H new ATOM 7 N LEU A 24 0.194 0.527 -0.199 1.00 1.00 N ATOM 8 CA LEU A 24 1.136 0.444 -1.359 1.00 1.00 C ATOM 9 C LEU A 24 0.948 -0.831 -2.174 1.00 1.00 C ATOM 10 O LEU A 24 1.411 -0.999 -3.287 1.00 1.00 O ATOM 11 CB LEU A 24 2.559 0.583 -0.743 1.00 1.00 C ATOM 12 CG LEU A 24 3.711 0.815 -1.771 1.00 1.00 C ATOM 13 CD1 LEU A 24 4.315 -0.538 -2.184 1.00 1.00 C ATOM 14 CD2 LEU A 24 3.252 1.600 -3.024 1.00 1.00 C ATOM 0 H LEU A 24 0.654 0.642 0.704 1.00 1.00 H new ATOM 0 HA LEU A 24 0.952 1.234 -2.086 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.552 1.413 -0.037 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.780 -0.319 -0.172 1.00 1.00 H new ATOM 0 HG LEU A 24 4.466 1.428 -1.278 1.00 1.00 H new ATOM 0 HD11 LEU A 24 5.119 -0.374 -2.902 1.00 1.00 H new ATOM 0 HD12 LEU A 24 4.712 -1.043 -1.304 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.543 -1.157 -2.640 1.00 1.00 H new ATOM 0 HD21 LEU A 24 4.096 1.730 -3.701 1.00 1.00 H new ATOM 0 HD22 LEU A 24 2.462 1.046 -3.531 1.00 1.00 H new ATOM 0 HD23 LEU A 24 2.875 2.577 -2.723 1.00 1.00 H new ATOM 26 N ARG A 25 0.216 -1.718 -1.577 1.00 1.00 N ATOM 27 CA ARG A 25 -0.059 -3.017 -2.239 1.00 1.00 C ATOM 28 C ARG A 25 -0.920 -2.627 -3.415 1.00 1.00 C ATOM 29 O ARG A 25 -0.770 -3.157 -4.488 1.00 1.00 O ATOM 30 CB ARG A 25 -0.811 -3.966 -1.260 1.00 1.00 C ATOM 31 CG ARG A 25 0.131 -5.127 -0.911 1.00 1.00 C ATOM 32 CD ARG A 25 1.315 -4.564 -0.107 1.00 1.00 C ATOM 33 NE ARG A 25 1.171 -5.098 1.291 1.00 1.00 N ATOM 34 CZ ARG A 25 2.157 -5.619 1.980 1.00 1.00 C ATOM 35 NH1 ARG A 25 3.354 -5.668 1.464 1.00 1.00 N ATOM 36 NH2 ARG A 25 1.905 -6.070 3.174 1.00 1.00 N ATOM 0 H ARG A 25 -0.206 -1.601 -0.656 1.00 1.00 H new ATOM 0 HA ARG A 25 0.837 -3.558 -2.544 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.105 -3.429 -0.358 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.725 -4.341 -1.719 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.397 -5.883 -0.330 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.486 -5.614 -1.819 1.00 1.00 H new ATOM 0 HD2 ARG A 25 2.264 -4.873 -0.545 1.00 1.00 H new ATOM 0 HD3 ARG A 25 1.303 -3.474 -0.110 1.00 1.00 H new ATOM 0 HE ARG A 25 0.251 -5.052 1.730 1.00 1.00 H new ATOM 0 HH11 ARG A 25 3.521 -5.301 0.527 1.00 1.00 H new ATOM 0 HH12 ARG A 25 4.123 -6.073 1.998 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.959 -6.013 3.552 1.00 1.00 H new ATOM 0 HH22 ARG A 25 2.653 -6.481 3.733 1.00 1.00 H new ATOM 50 N HIS A 26 -1.798 -1.694 -3.201 1.00 1.00 N ATOM 51 CA HIS A 26 -2.677 -1.256 -4.313 1.00 1.00 C ATOM 52 C HIS A 26 -1.870 -0.997 -5.608 1.00 1.00 C ATOM 53 O HIS A 26 -2.365 -1.138 -6.707 1.00 1.00 O ATOM 54 CB HIS A 26 -3.400 0.025 -3.913 1.00 1.00 C ATOM 55 CG HIS A 26 -4.584 0.171 -4.865 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.533 0.898 -5.939 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.812 -0.418 -4.743 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.731 0.720 -6.426 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.549 -0.056 -5.760 1.00 1.00 N ATOM 0 H HIS A 26 -1.945 -1.218 -2.311 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.393 -2.054 -4.509 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.739 -0.028 -2.878 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.735 0.885 -3.987 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.121 -1.072 -3.941 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -6.037 1.196 -7.346 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.512 -0.312 -5.978 1.00 1.00 H new ATOM 67 N TYR A 27 -0.627 -0.632 -5.412 1.00 1.00 N ATOM 68 CA TYR A 27 0.293 -0.329 -6.552 1.00 1.00 C ATOM 69 C TYR A 27 1.416 -1.347 -6.763 1.00 1.00 C ATOM 70 O TYR A 27 1.918 -1.469 -7.859 1.00 1.00 O ATOM 71 CB TYR A 27 0.820 1.088 -6.255 1.00 1.00 C ATOM 72 CG TYR A 27 1.883 1.600 -7.237 1.00 1.00 C ATOM 73 CD1 TYR A 27 1.510 2.237 -8.405 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.228 1.452 -6.957 1.00 1.00 C ATOM 75 CE1 TYR A 27 2.464 2.721 -9.277 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.179 1.935 -7.830 1.00 1.00 C ATOM 77 CZ TYR A 27 3.805 2.572 -8.993 1.00 1.00 C ATOM 78 OH TYR A 27 4.767 3.057 -9.854 1.00 1.00 O ATOM 0 H TYR A 27 -0.203 -0.529 -4.490 1.00 1.00 H new ATOM 0 HA TYR A 27 -0.242 -0.389 -7.500 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -0.021 1.781 -6.259 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.239 1.101 -5.249 1.00 1.00 H new ATOM 0 HD1 TYR A 27 0.462 2.357 -8.638 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.536 0.955 -6.049 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.159 3.219 -10.186 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.227 1.813 -7.600 1.00 1.00 H new ATOM 0 HH TYR A 27 5.657 2.863 -9.493 1.00 1.00 H new ATOM 88 N LEU A 28 1.791 -2.065 -5.746 1.00 1.00 N ATOM 89 CA LEU A 28 2.880 -3.074 -5.873 1.00 1.00 C ATOM 90 C LEU A 28 2.211 -4.370 -6.245 1.00 1.00 C ATOM 91 O LEU A 28 2.683 -5.160 -7.035 1.00 1.00 O ATOM 92 CB LEU A 28 3.564 -3.224 -4.540 1.00 1.00 C ATOM 93 CG LEU A 28 5.040 -3.680 -4.742 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.932 -2.465 -5.111 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.554 -4.319 -3.433 1.00 1.00 C ATOM 0 H LEU A 28 1.383 -1.996 -4.814 1.00 1.00 H new ATOM 0 HA LEU A 28 3.621 -2.783 -6.617 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.539 -2.277 -4.001 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.031 -3.952 -3.929 1.00 1.00 H new ATOM 0 HG LEU A 28 5.084 -4.407 -5.553 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.961 -2.798 -5.249 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.569 -2.014 -6.035 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.894 -1.728 -4.308 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.587 -4.641 -3.566 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.503 -3.587 -2.627 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.935 -5.180 -3.181 1.00 1.00 H new ATOM 107 N ASN A 29 1.075 -4.536 -5.647 1.00 1.00 N ATOM 108 CA ASN A 29 0.298 -5.767 -5.904 1.00 1.00 C ATOM 109 C ASN A 29 -0.271 -5.632 -7.293 1.00 1.00 C ATOM 110 O ASN A 29 -0.304 -6.576 -8.054 1.00 1.00 O ATOM 111 CB ASN A 29 -0.795 -5.864 -4.876 1.00 1.00 C ATOM 112 CG ASN A 29 -1.555 -7.168 -4.984 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.539 -8.008 -4.112 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.248 -7.386 -6.049 1.00 1.00 N ATOM 0 H ASN A 29 0.652 -3.876 -4.994 1.00 1.00 H new ATOM 0 HA ASN A 29 0.907 -6.669 -5.837 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.364 -5.776 -3.879 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.485 -5.030 -5.000 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.772 -8.256 -6.147 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.272 -6.689 -6.793 1.00 1.00 H new ATOM 121 N LEU A 30 -0.718 -4.451 -7.615 1.00 1.00 N ATOM 122 CA LEU A 30 -1.281 -4.261 -8.976 1.00 1.00 C ATOM 123 C LEU A 30 -0.111 -4.428 -9.956 1.00 1.00 C ATOM 124 O LEU A 30 -0.274 -4.854 -11.081 1.00 1.00 O ATOM 125 CB LEU A 30 -1.868 -2.861 -9.034 1.00 1.00 C ATOM 126 CG LEU A 30 -2.498 -2.571 -10.440 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.760 -1.712 -10.265 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.492 -1.781 -11.317 1.00 1.00 C ATOM 0 H LEU A 30 -0.718 -3.629 -7.011 1.00 1.00 H new ATOM 0 HA LEU A 30 -2.067 -4.974 -9.226 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.629 -2.750 -8.261 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -1.090 -2.128 -8.823 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.744 -3.519 -10.918 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.200 -1.509 -11.241 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.481 -2.246 -9.646 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.495 -0.771 -9.783 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.937 -1.583 -12.292 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.249 -0.836 -10.831 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.582 -2.368 -11.445 1.00 1.00 H new ATOM 140 N LEU A 31 1.062 -4.115 -9.478 1.00 1.00 N ATOM 141 CA LEU A 31 2.269 -4.227 -10.354 1.00 1.00 C ATOM 142 C LEU A 31 2.520 -5.671 -10.687 1.00 1.00 C ATOM 143 O LEU A 31 2.986 -5.985 -11.764 1.00 1.00 O ATOM 144 CB LEU A 31 3.477 -3.608 -9.609 1.00 1.00 C ATOM 145 CG LEU A 31 4.245 -2.588 -10.501 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.741 -3.255 -11.799 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.352 -1.374 -10.853 1.00 1.00 C ATOM 0 H LEU A 31 1.239 -3.789 -8.528 1.00 1.00 H new ATOM 0 HA LEU A 31 2.114 -3.689 -11.289 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.130 -3.110 -8.704 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.156 -4.401 -9.296 1.00 1.00 H new ATOM 0 HG LEU A 31 5.105 -2.239 -9.930 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.274 -2.522 -12.404 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.412 -4.078 -11.552 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.889 -3.638 -12.360 1.00 1.00 H new ATOM 0 HD21 LEU A 31 3.913 -0.678 -11.476 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.470 -1.716 -11.395 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.043 -0.872 -9.936 1.00 1.00 H new ATOM 159 N THR A 32 2.202 -6.535 -9.770 1.00 1.00 N ATOM 160 CA THR A 32 2.439 -7.966 -10.087 1.00 1.00 C ATOM 161 C THR A 32 1.331 -8.397 -11.059 1.00 1.00 C ATOM 162 O THR A 32 1.461 -9.377 -11.764 1.00 1.00 O ATOM 163 CB THR A 32 2.429 -8.729 -8.744 1.00 1.00 C ATOM 164 OG1 THR A 32 3.092 -9.952 -9.019 1.00 1.00 O ATOM 165 CG2 THR A 32 1.041 -9.168 -8.231 1.00 1.00 C ATOM 0 H THR A 32 1.805 -6.328 -8.853 1.00 1.00 H new ATOM 0 HA THR A 32 3.394 -8.170 -10.571 1.00 1.00 H new ATOM 0 HB THR A 32 2.863 -8.063 -7.998 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.925 -9.771 -9.503 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.153 -9.694 -7.283 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.412 -8.290 -8.086 1.00 1.00 H new ATOM 0 HG23 THR A 32 0.576 -9.831 -8.961 1.00 1.00 H new ATOM 173 N ARG A 33 0.262 -7.641 -11.106 1.00 1.00 N ATOM 174 CA ARG A 33 -0.828 -8.039 -12.041 1.00 1.00 C ATOM 175 C ARG A 33 -0.479 -7.640 -13.471 1.00 1.00 C ATOM 176 O ARG A 33 -0.934 -8.281 -14.394 1.00 1.00 O ATOM 177 CB ARG A 33 -2.148 -7.350 -11.666 1.00 1.00 C ATOM 178 CG ARG A 33 -2.590 -7.772 -10.256 1.00 1.00 C ATOM 179 CD ARG A 33 -4.113 -7.570 -10.143 1.00 1.00 C ATOM 180 NE ARG A 33 -4.430 -7.241 -8.713 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.017 -8.075 -7.892 1.00 1.00 C ATOM 182 NH1 ARG A 33 -5.349 -9.275 -8.273 1.00 1.00 N ATOM 183 NH2 ARG A 33 -5.250 -7.660 -6.683 1.00 1.00 N ATOM 0 H ARG A 33 0.101 -6.796 -10.558 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.939 -9.121 -11.968 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.025 -6.268 -11.707 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.920 -7.611 -12.390 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -2.331 -8.815 -10.074 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.072 -7.179 -9.503 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -4.441 -6.766 -10.801 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.641 -8.471 -10.453 1.00 1.00 H new ATOM 0 HE ARG A 33 -4.174 -6.318 -8.362 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.152 -9.580 -9.226 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.806 -9.910 -7.618 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -4.977 -6.717 -6.406 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -5.705 -8.277 -6.011 1.00 1.00 H new ATOM 197 N GLN A 34 0.306 -6.605 -13.636 1.00 1.00 N ATOM 198 CA GLN A 34 0.685 -6.165 -15.006 1.00 1.00 C ATOM 199 C GLN A 34 2.099 -6.619 -15.385 1.00 1.00 C ATOM 200 O GLN A 34 2.355 -6.881 -16.543 1.00 1.00 O ATOM 201 CB GLN A 34 0.606 -4.648 -15.051 1.00 1.00 C ATOM 202 CG GLN A 34 -0.574 -4.110 -14.211 1.00 1.00 C ATOM 203 CD GLN A 34 -1.960 -4.459 -14.780 1.00 1.00 C ATOM 204 OE1 GLN A 34 -2.937 -4.487 -14.059 1.00 1.00 O ATOM 205 NE2 GLN A 34 -2.118 -4.730 -16.041 1.00 1.00 N ATOM 0 H GLN A 34 0.699 -6.047 -12.878 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.001 -6.617 -15.723 1.00 1.00 H new ATOM 0 HB2 GLN A 34 1.539 -4.224 -14.680 1.00 1.00 H new ATOM 0 HB3 GLN A 34 0.496 -4.320 -16.085 1.00 1.00 H new ATOM 0 HG2 GLN A 34 -0.497 -4.509 -13.199 1.00 1.00 H new ATOM 0 HG3 GLN A 34 -0.487 -3.026 -14.134 1.00 1.00 H new ATOM 0 HE21 GLN A 34 -1.316 -4.714 -16.670 1.00 1.00 H new ATOM 0 HE22 GLN A 34 -3.044 -4.958 -16.401 1.00 1.00 H new ATOM 214 N ARG A 35 2.986 -6.704 -14.424 1.00 1.00 N ATOM 215 CA ARG A 35 4.372 -7.142 -14.759 1.00 1.00 C ATOM 216 C ARG A 35 4.509 -8.664 -14.647 1.00 1.00 C ATOM 217 O ARG A 35 5.136 -9.258 -15.503 1.00 1.00 O ATOM 218 CB ARG A 35 5.330 -6.410 -13.795 1.00 1.00 C ATOM 219 CG ARG A 35 6.651 -6.054 -14.536 1.00 1.00 C ATOM 220 CD ARG A 35 6.491 -4.692 -15.283 1.00 1.00 C ATOM 221 NE ARG A 35 7.490 -3.729 -14.692 1.00 1.00 N ATOM 222 CZ ARG A 35 8.437 -3.114 -15.360 1.00 1.00 C ATOM 223 NH1 ARG A 35 8.589 -3.302 -16.641 1.00 1.00 N ATOM 224 NH2 ARG A 35 9.219 -2.306 -14.699 1.00 1.00 N ATOM 0 H ARG A 35 2.814 -6.493 -13.441 1.00 1.00 H new ATOM 0 HA ARG A 35 4.617 -6.890 -15.791 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.858 -5.503 -13.417 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.545 -7.041 -12.932 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.473 -5.993 -13.823 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.903 -6.841 -15.247 1.00 1.00 H new ATOM 0 HD2 ARG A 35 6.666 -4.818 -16.351 1.00 1.00 H new ATOM 0 HD3 ARG A 35 5.477 -4.310 -15.169 1.00 1.00 H new ATOM 0 HE ARG A 35 7.424 -3.541 -13.692 1.00 1.00 H new ATOM 0 HH11 ARG A 35 7.966 -3.936 -17.141 1.00 1.00 H new ATOM 0 HH12 ARG A 35 9.331 -2.815 -17.143 1.00 1.00 H new ATOM 0 HH21 ARG A 35 9.083 -2.170 -13.697 1.00 1.00 H new ATOM 0 HH22 ARG A 35 9.967 -1.810 -15.184 1.00 1.00 H new ATOM 238 N TYR A 36 3.947 -9.279 -13.632 1.00 1.00 N ATOM 239 CA TYR A 36 4.071 -10.758 -13.536 1.00 1.00 C ATOM 240 C TYR A 36 2.947 -11.329 -14.410 1.00 1.00 C ATOM 241 O TYR A 36 2.793 -12.521 -14.574 1.00 1.00 O ATOM 242 CB TYR A 36 3.881 -11.176 -12.081 1.00 1.00 C ATOM 243 CG TYR A 36 5.247 -11.418 -11.466 1.00 1.00 C ATOM 244 CD1 TYR A 36 5.846 -12.652 -11.547 1.00 1.00 C ATOM 245 CD2 TYR A 36 5.893 -10.388 -10.824 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.084 -12.852 -10.990 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.129 -10.584 -10.266 1.00 1.00 C ATOM 248 CZ TYR A 36 7.739 -11.820 -10.342 1.00 1.00 C ATOM 249 OH TYR A 36 8.982 -12.007 -9.773 1.00 1.00 O ATOM 0 H TYR A 36 3.420 -8.828 -12.884 1.00 1.00 H new ATOM 0 HA TYR A 36 5.045 -11.119 -13.867 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.350 -10.399 -11.530 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.274 -12.080 -12.023 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.342 -13.465 -12.049 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.423 -9.418 -10.759 1.00 1.00 H new ATOM 0 HE1 TYR A 36 7.551 -13.823 -11.058 1.00 1.00 H new ATOM 0 HE2 TYR A 36 7.628 -9.768 -9.765 1.00 1.00 H new ATOM 0 HH TYR A 36 9.284 -11.169 -9.364 1.00 1.00 H new HETATM 259 N NH2 A 37 2.138 -10.494 -14.994 1.00 1.00 N TER 262 NH2 A 37