USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HE2:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.283 (180deg=-0.283) USER MOD Single : A 29 ASN : amide:sc= -0.0127 X(o=-0.013,f=-0.32) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 2.685 -0.119 -1.316 1.00 0.00 C HETATM 2 O ACE A 23 2.146 0.513 -2.203 1.00 0.00 O HETATM 3 CH3 ACE A 23 2.662 -1.643 -1.325 1.00 0.00 C HETATM 0 H1 ACE A 23 3.683 -2.022 -1.356 1.00 0.00 H new HETATM 0 H2 ACE A 23 2.168 -2.005 -0.423 1.00 0.00 H new HETATM 0 H3 ACE A 23 2.118 -1.994 -2.202 1.00 0.00 H new ATOM 7 N ALA A 24 3.314 0.458 -0.326 1.00 0.00 N ATOM 8 CA ALA A 24 3.382 1.947 -0.241 1.00 0.00 C ATOM 9 C ALA A 24 4.630 2.439 -0.973 1.00 0.00 C ATOM 10 O ALA A 24 5.577 2.881 -0.361 1.00 0.00 O ATOM 11 CB ALA A 24 3.421 2.354 1.251 1.00 0.00 C ATOM 0 H ALA A 24 3.785 -0.039 0.430 1.00 0.00 H new ATOM 0 HA ALA A 24 2.509 2.399 -0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.471 3.440 1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.521 1.994 1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.299 1.915 1.725 1.00 0.00 H new ATOM 17 N ARG A 25 4.592 2.326 -2.275 1.00 0.00 N ATOM 18 CA ARG A 25 5.723 2.755 -3.179 1.00 0.00 C ATOM 19 C ARG A 25 6.783 3.758 -2.633 1.00 0.00 C ATOM 20 O ARG A 25 7.957 3.457 -2.672 1.00 0.00 O ATOM 21 CB ARG A 25 5.092 3.330 -4.492 1.00 0.00 C ATOM 22 CG ARG A 25 3.941 4.323 -4.202 1.00 0.00 C ATOM 23 CD ARG A 25 3.383 4.856 -5.535 1.00 0.00 C ATOM 24 NE ARG A 25 2.122 5.609 -5.221 1.00 0.00 N ATOM 25 CZ ARG A 25 1.976 6.907 -5.342 1.00 0.00 C ATOM 26 NH1 ARG A 25 2.970 7.654 -5.732 1.00 0.00 N ATOM 27 NH2 ARG A 25 0.812 7.417 -5.051 1.00 0.00 N ATOM 0 H ARG A 25 3.793 1.939 -2.777 1.00 0.00 H new ATOM 0 HA ARG A 25 6.311 1.848 -3.317 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.864 3.832 -5.075 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.716 2.509 -5.102 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.152 3.828 -3.636 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.303 5.149 -3.589 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.108 5.507 -6.022 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.179 4.035 -6.222 1.00 0.00 H new ATOM 0 HE ARG A 25 1.321 5.072 -4.889 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.873 7.230 -5.947 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.845 8.662 -5.823 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.053 6.811 -4.741 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.661 8.422 -5.133 1.00 0.00 H new ATOM 41 N HIS A 26 6.405 4.906 -2.129 1.00 0.00 N ATOM 42 CA HIS A 26 7.461 5.860 -1.613 1.00 0.00 C ATOM 43 C HIS A 26 8.234 5.345 -0.384 1.00 0.00 C ATOM 44 O HIS A 26 9.193 5.937 0.061 1.00 0.00 O ATOM 45 CB HIS A 26 6.783 7.202 -1.280 1.00 0.00 C ATOM 46 CG HIS A 26 6.501 7.923 -2.603 1.00 0.00 C ATOM 47 ND1 HIS A 26 7.462 8.441 -3.308 1.00 0.00 N ATOM 48 CD2 HIS A 26 5.293 8.124 -3.222 1.00 0.00 C ATOM 49 CE1 HIS A 26 6.803 8.933 -4.324 1.00 0.00 C ATOM 50 NE2 HIS A 26 5.501 8.778 -4.335 1.00 0.00 N ATOM 0 H HIS A 26 5.440 5.227 -2.049 1.00 0.00 H new ATOM 0 HA HIS A 26 8.206 5.969 -2.401 1.00 0.00 H new ATOM 0 HB2 HIS A 26 5.857 7.036 -0.730 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.428 7.809 -0.644 1.00 0.00 H new ATOM 0 HD1 HIS A 26 8.464 8.459 -3.119 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.332 7.797 -2.852 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.312 9.448 -5.125 1.00 0.00 H new ATOM 58 N TYR A 27 7.772 4.241 0.112 1.00 0.00 N ATOM 59 CA TYR A 27 8.345 3.538 1.300 1.00 0.00 C ATOM 60 C TYR A 27 8.874 2.178 0.843 1.00 0.00 C ATOM 61 O TYR A 27 9.141 1.299 1.641 1.00 0.00 O ATOM 62 CB TYR A 27 7.242 3.340 2.355 1.00 0.00 C ATOM 63 CG TYR A 27 7.328 4.418 3.440 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.189 5.752 3.120 1.00 0.00 C ATOM 65 CD2 TYR A 27 7.546 4.062 4.757 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.265 6.716 4.102 1.00 0.00 C ATOM 67 CE2 TYR A 27 7.622 5.027 5.739 1.00 0.00 C ATOM 68 CZ TYR A 27 7.482 6.362 5.414 1.00 0.00 C ATOM 69 OH TYR A 27 7.557 7.348 6.374 1.00 0.00 O ATOM 0 H TYR A 27 6.964 3.761 -0.283 1.00 0.00 H new ATOM 0 HA TYR A 27 9.153 4.125 1.737 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.264 3.377 1.876 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.338 2.353 2.808 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.020 6.043 2.094 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.658 3.020 5.019 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.153 7.758 3.840 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.792 4.738 6.766 1.00 0.00 H new ATOM 0 HH TYR A 27 7.713 6.939 7.251 1.00 0.00 H new ATOM 79 N LYS A 28 9.016 2.057 -0.446 1.00 0.00 N ATOM 80 CA LYS A 28 9.521 0.783 -1.032 1.00 0.00 C ATOM 81 C LYS A 28 11.050 0.790 -0.945 1.00 0.00 C ATOM 82 O LYS A 28 11.641 -0.106 -0.375 1.00 0.00 O ATOM 83 CB LYS A 28 8.976 0.711 -2.488 1.00 0.00 C ATOM 84 CG LYS A 28 9.552 -0.519 -3.209 1.00 0.00 C ATOM 85 CD LYS A 28 10.759 -0.047 -4.025 1.00 0.00 C ATOM 86 CE LYS A 28 11.630 -1.229 -4.371 1.00 0.00 C ATOM 87 NZ LYS A 28 12.114 -1.803 -3.075 1.00 0.00 N ATOM 0 H LYS A 28 8.803 2.789 -1.124 1.00 0.00 H new ATOM 0 HA LYS A 28 9.183 -0.107 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.887 0.657 -2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.244 1.618 -3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.850 -1.282 -2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.802 -0.970 -3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.423 0.449 -4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.332 0.685 -3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.067 -1.972 -4.937 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.469 -0.922 -4.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.722 -2.625 -3.265 1.00 0.00 H new ATOM 99 N ASN A 29 11.661 1.801 -1.502 1.00 0.00 N ATOM 100 CA ASN A 29 13.167 1.898 -1.464 1.00 0.00 C ATOM 101 C ASN A 29 13.693 1.560 -0.053 1.00 0.00 C ATOM 102 O ASN A 29 14.525 0.697 0.140 1.00 0.00 O ATOM 103 CB ASN A 29 13.603 3.335 -1.850 1.00 0.00 C ATOM 104 CG ASN A 29 15.136 3.424 -1.779 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.736 3.669 -0.749 1.00 0.00 O ATOM 106 ND2 ASN A 29 15.828 3.221 -2.857 1.00 0.00 N ATOM 0 H ASN A 29 11.191 2.568 -1.983 1.00 0.00 H new ATOM 0 HA ASN A 29 13.584 1.184 -2.174 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.257 3.577 -2.855 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.151 4.061 -1.174 1.00 0.00 H new ATOM 0 HD21 ASN A 29 16.846 3.269 -2.826 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.354 3.013 -3.736 1.00 0.00 H new ATOM 113 N LEU A 30 13.152 2.291 0.879 1.00 0.00 N ATOM 114 CA LEU A 30 13.452 2.199 2.344 1.00 0.00 C ATOM 115 C LEU A 30 13.771 0.789 2.869 1.00 0.00 C ATOM 116 O LEU A 30 14.868 0.482 3.303 1.00 0.00 O ATOM 117 CB LEU A 30 12.230 2.779 3.108 1.00 0.00 C ATOM 118 CG LEU A 30 12.105 4.334 3.012 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.272 5.004 3.764 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.090 4.866 1.553 1.00 0.00 C ATOM 0 H LEU A 30 12.457 3.007 0.667 1.00 0.00 H new ATOM 0 HA LEU A 30 14.368 2.765 2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.320 2.326 2.715 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.301 2.494 4.158 1.00 0.00 H new ATOM 0 HG LEU A 30 11.146 4.586 3.464 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.177 6.087 3.692 1.00 0.00 H new ATOM 0 HD12 LEU A 30 13.248 4.707 4.812 1.00 0.00 H new ATOM 0 HD13 LEU A 30 14.218 4.692 3.320 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.001 5.952 1.563 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.016 4.582 1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.242 4.437 1.018 1.00 0.00 H new ATOM 132 N ILE A 31 12.770 -0.041 2.798 1.00 0.00 N ATOM 133 CA ILE A 31 12.875 -1.459 3.265 1.00 0.00 C ATOM 134 C ILE A 31 13.960 -2.209 2.483 1.00 0.00 C ATOM 135 O ILE A 31 14.377 -3.287 2.849 1.00 0.00 O ATOM 136 CB ILE A 31 11.453 -2.085 3.082 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.344 -1.199 3.773 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.393 -3.521 3.647 1.00 0.00 C ATOM 139 CD1 ILE A 31 10.600 -0.999 5.290 1.00 0.00 C ATOM 0 H ILE A 31 11.854 0.209 2.425 1.00 0.00 H new ATOM 0 HA ILE A 31 13.177 -1.524 4.310 1.00 0.00 H new ATOM 0 HB ILE A 31 11.258 -2.122 2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.304 -0.226 3.284 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.370 -1.667 3.631 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.392 -3.927 3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.116 -4.148 3.125 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.629 -3.503 4.711 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.808 -0.383 5.715 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.612 -1.969 5.788 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.561 -0.505 5.435 1.00 0.00 H new ATOM 151 N GLU A 32 14.404 -1.605 1.420 1.00 0.00 N ATOM 152 CA GLU A 32 15.465 -2.218 0.560 1.00 0.00 C ATOM 153 C GLU A 32 16.810 -1.543 0.908 1.00 0.00 C ATOM 154 O GLU A 32 17.752 -1.647 0.150 1.00 0.00 O ATOM 155 CB GLU A 32 15.159 -1.951 -0.930 1.00 0.00 C ATOM 156 CG GLU A 32 13.689 -2.285 -1.321 1.00 0.00 C ATOM 157 CD GLU A 32 13.348 -1.634 -2.669 1.00 0.00 C ATOM 158 OE1 GLU A 32 14.182 -1.006 -3.298 1.00 0.00 O ATOM 0 H GLU A 32 14.073 -0.695 1.100 1.00 0.00 H new ATOM 0 HA GLU A 32 15.503 -3.293 0.734 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.359 -0.903 -1.154 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.836 -2.543 -1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.557 -3.365 -1.385 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.007 -1.925 -0.550 1.00 0.00 H new ATOM 165 N ARG A 33 16.877 -0.879 2.034 1.00 0.00 N ATOM 166 CA ARG A 33 18.159 -0.199 2.426 1.00 0.00 C ATOM 167 C ARG A 33 18.936 -1.032 3.441 1.00 0.00 C ATOM 168 O ARG A 33 20.140 -1.161 3.349 1.00 0.00 O ATOM 169 CB ARG A 33 17.806 1.207 3.003 1.00 0.00 C ATOM 170 CG ARG A 33 19.040 2.162 2.945 1.00 0.00 C ATOM 171 CD ARG A 33 18.618 3.572 3.446 1.00 0.00 C ATOM 172 NE ARG A 33 19.535 4.619 2.854 1.00 0.00 N ATOM 173 CZ ARG A 33 19.320 5.079 1.643 1.00 0.00 C ATOM 174 NH1 ARG A 33 18.341 4.555 0.949 1.00 0.00 N ATOM 175 NH2 ARG A 33 20.094 6.021 1.173 1.00 0.00 N ATOM 0 H ARG A 33 16.109 -0.776 2.697 1.00 0.00 H new ATOM 0 HA ARG A 33 18.802 -0.089 1.553 1.00 0.00 H new ATOM 0 HB2 ARG A 33 16.980 1.639 2.438 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.468 1.106 4.034 1.00 0.00 H new ATOM 0 HG2 ARG A 33 19.848 1.770 3.563 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.420 2.224 1.925 1.00 0.00 H new ATOM 0 HD2 ARG A 33 17.586 3.776 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.662 3.610 4.534 1.00 0.00 H new ATOM 0 HE ARG A 33 20.324 4.969 3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 33 17.771 3.811 1.352 1.00 0.00 H new ATOM 0 HH12 ARG A 33 18.148 4.890 0.005 1.00 0.00 H new ATOM 0 HH21 ARG A 33 20.854 6.390 1.745 1.00 0.00 H new ATOM 0 HH22 ARG A 33 19.939 6.388 0.234 1.00 0.00 H new ATOM 189 N GLN A 34 18.227 -1.575 4.389 1.00 0.00 N ATOM 190 CA GLN A 34 18.900 -2.417 5.438 1.00 0.00 C ATOM 191 C GLN A 34 19.789 -3.506 4.788 1.00 0.00 C ATOM 192 O GLN A 34 20.942 -3.680 5.127 1.00 0.00 O ATOM 193 CB GLN A 34 17.794 -3.045 6.325 1.00 0.00 C ATOM 194 CG GLN A 34 17.185 -1.941 7.240 1.00 0.00 C ATOM 195 CD GLN A 34 16.074 -2.543 8.107 1.00 0.00 C ATOM 196 OE1 GLN A 34 16.230 -3.595 8.693 1.00 0.00 O ATOM 197 NE2 GLN A 34 14.937 -1.928 8.230 1.00 0.00 N ATOM 0 H GLN A 34 17.217 -1.478 4.490 1.00 0.00 H new ATOM 0 HA GLN A 34 19.559 -1.801 6.050 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.017 -3.487 5.701 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.210 -3.849 6.932 1.00 0.00 H new ATOM 0 HG2 GLN A 34 17.961 -1.511 7.873 1.00 0.00 H new ATOM 0 HG3 GLN A 34 16.785 -1.130 6.631 1.00 0.00 H new ATOM 0 HE21 GLN A 34 14.781 -1.043 7.748 1.00 0.00 H new ATOM 0 HE22 GLN A 34 14.200 -2.330 8.809 1.00 0.00 H new ATOM 206 N ARG A 35 19.215 -4.216 3.857 1.00 0.00 N ATOM 207 CA ARG A 35 19.934 -5.298 3.132 1.00 0.00 C ATOM 208 C ARG A 35 20.583 -4.684 1.874 1.00 0.00 C ATOM 209 O ARG A 35 20.402 -5.156 0.772 1.00 0.00 O ATOM 210 CB ARG A 35 18.915 -6.417 2.745 1.00 0.00 C ATOM 211 CG ARG A 35 18.683 -7.457 3.882 1.00 0.00 C ATOM 212 CD ARG A 35 18.051 -6.869 5.162 1.00 0.00 C ATOM 213 NE ARG A 35 17.799 -8.042 6.077 1.00 0.00 N ATOM 214 CZ ARG A 35 18.345 -8.204 7.256 1.00 0.00 C ATOM 215 NH1 ARG A 35 19.172 -7.323 7.742 1.00 0.00 N ATOM 216 NH2 ARG A 35 18.031 -9.277 7.920 1.00 0.00 N ATOM 0 H ARG A 35 18.248 -4.086 3.561 1.00 0.00 H new ATOM 0 HA ARG A 35 20.710 -5.742 3.756 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.962 -5.957 2.483 1.00 0.00 H new ATOM 0 HB3 ARG A 35 19.274 -6.935 1.856 1.00 0.00 H new ATOM 0 HG2 ARG A 35 18.039 -8.252 3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 35 19.638 -7.915 4.140 1.00 0.00 H new ATOM 0 HD2 ARG A 35 18.718 -6.145 5.630 1.00 0.00 H new ATOM 0 HD3 ARG A 35 17.123 -6.345 4.934 1.00 0.00 H new ATOM 0 HE ARG A 35 17.155 -8.763 5.753 1.00 0.00 H new ATOM 0 HH11 ARG A 35 19.404 -6.489 7.202 1.00 0.00 H new ATOM 0 HH12 ARG A 35 19.587 -7.467 8.662 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.382 -9.954 7.518 1.00 0.00 H new ATOM 0 HH22 ARG A 35 18.434 -9.442 8.842 1.00 0.00 H new ATOM 230 N TYR A 36 21.325 -3.637 2.086 1.00 0.00 N ATOM 231 CA TYR A 36 22.013 -2.954 0.937 1.00 0.00 C ATOM 232 C TYR A 36 23.287 -3.717 0.544 1.00 0.00 C ATOM 233 O TYR A 36 23.620 -3.876 -0.611 1.00 0.00 O ATOM 234 CB TYR A 36 22.429 -1.501 1.312 1.00 0.00 C ATOM 235 CG TYR A 36 23.528 -1.502 2.399 1.00 0.00 C ATOM 236 CD1 TYR A 36 23.257 -1.781 3.727 1.00 0.00 C ATOM 237 CD2 TYR A 36 24.831 -1.231 2.033 1.00 0.00 C ATOM 238 CE1 TYR A 36 24.274 -1.787 4.663 1.00 0.00 C ATOM 239 CE2 TYR A 36 25.841 -1.238 2.969 1.00 0.00 C ATOM 240 CZ TYR A 36 25.571 -1.516 4.289 1.00 0.00 C ATOM 241 OH TYR A 36 26.585 -1.517 5.223 1.00 0.00 O ATOM 0 H TYR A 36 21.491 -3.218 3.001 1.00 0.00 H new ATOM 0 HA TYR A 36 21.306 -2.934 0.108 1.00 0.00 H new ATOM 0 HB2 TYR A 36 22.791 -0.982 0.424 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.559 -0.951 1.670 1.00 0.00 H new ATOM 0 HD1 TYR A 36 22.244 -1.995 4.034 1.00 0.00 H new ATOM 0 HD2 TYR A 36 25.061 -1.011 1.001 1.00 0.00 H new ATOM 0 HE1 TYR A 36 24.049 -2.006 5.696 1.00 0.00 H new ATOM 0 HE2 TYR A 36 26.855 -1.023 2.664 1.00 0.00 H new ATOM 0 HH TYR A 36 27.435 -1.307 4.783 1.00 0.00 H new HETATM 251 N NH2 A 37 24.039 -4.201 1.486 1.00 0.00 N TER 254 NH2 A 37