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 HD1:sc= -0.877 K(o=-0.88,f=-2!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.378 (180deg=-0.378) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.188 F(o=-0.95!,f=-0.19) USER MOD Single : A 34 GLN : amide:sc= -0.473 X(o=-0.47,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 2.025 1.145 -2.347 1.00 0.00 C HETATM 2 O ACE A 23 2.027 2.131 -3.059 1.00 0.00 O HETATM 3 CH3 ACE A 23 1.328 -0.138 -2.801 1.00 0.00 C HETATM 0 H1 ACE A 23 2.055 -0.949 -2.850 1.00 0.00 H new HETATM 0 H2 ACE A 23 0.543 -0.397 -2.090 1.00 0.00 H new HETATM 0 H3 ACE A 23 0.889 0.016 -3.787 1.00 0.00 H new ATOM 7 N ALA A 24 2.625 1.116 -1.185 1.00 0.00 N ATOM 8 CA ALA A 24 3.324 2.335 -0.671 1.00 0.00 C ATOM 9 C ALA A 24 4.741 2.403 -1.247 1.00 0.00 C ATOM 10 O ALA A 24 5.714 2.479 -0.526 1.00 0.00 O ATOM 11 CB ALA A 24 3.360 2.255 0.865 1.00 0.00 C ATOM 0 H ALA A 24 2.662 0.303 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 24 2.795 3.238 -0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.866 3.135 1.263 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.341 2.216 1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.898 1.358 1.170 1.00 0.00 H new ATOM 17 N ARG A 25 4.797 2.363 -2.553 1.00 0.00 N ATOM 18 CA ARG A 25 6.093 2.424 -3.314 1.00 0.00 C ATOM 19 C ARG A 25 7.158 3.309 -2.644 1.00 0.00 C ATOM 20 O ARG A 25 8.283 2.902 -2.425 1.00 0.00 O ATOM 21 CB ARG A 25 5.790 2.942 -4.744 1.00 0.00 C ATOM 22 CG ARG A 25 4.900 1.907 -5.469 1.00 0.00 C ATOM 23 CD ARG A 25 4.538 2.394 -6.882 1.00 0.00 C ATOM 24 NE ARG A 25 3.868 1.229 -7.553 1.00 0.00 N ATOM 25 CZ ARG A 25 4.390 0.553 -8.550 1.00 0.00 C ATOM 26 NH1 ARG A 25 5.559 0.870 -9.030 1.00 0.00 N ATOM 27 NH2 ARG A 25 3.707 -0.442 -9.039 1.00 0.00 N ATOM 0 H ARG A 25 3.972 2.288 -3.148 1.00 0.00 H new ATOM 0 HA ARG A 25 6.515 1.419 -3.336 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.285 3.907 -4.697 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.718 3.094 -5.295 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.422 0.952 -5.531 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.990 1.737 -4.894 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.874 3.257 -6.841 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.428 2.703 -7.430 1.00 0.00 H new ATOM 0 HE ARG A 25 2.949 0.945 -7.212 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.079 1.651 -8.631 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.954 0.337 -9.805 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.795 -0.676 -8.647 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.084 -0.988 -9.814 1.00 0.00 H new ATOM 41 N HIS A 26 6.748 4.510 -2.349 1.00 0.00 N ATOM 42 CA HIS A 26 7.634 5.526 -1.691 1.00 0.00 C ATOM 43 C HIS A 26 8.391 5.010 -0.467 1.00 0.00 C ATOM 44 O HIS A 26 9.460 5.466 -0.115 1.00 0.00 O ATOM 45 CB HIS A 26 6.762 6.756 -1.295 1.00 0.00 C ATOM 46 CG HIS A 26 5.389 6.312 -0.761 1.00 0.00 C ATOM 47 ND1 HIS A 26 4.341 6.245 -1.529 1.00 0.00 N ATOM 48 CD2 HIS A 26 5.061 5.932 0.517 1.00 0.00 C ATOM 49 CE1 HIS A 26 3.428 5.828 -0.691 1.00 0.00 C ATOM 50 NE2 HIS A 26 3.793 5.620 0.548 1.00 0.00 N ATOM 0 H HIS A 26 5.804 4.846 -2.541 1.00 0.00 H new ATOM 0 HA HIS A 26 8.404 5.791 -2.415 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.279 7.343 -0.536 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.627 7.404 -2.161 1.00 0.00 H new ATOM 0 HD2 HIS A 26 5.739 5.897 1.357 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.410 5.661 -1.010 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.232 5.297 1.336 1.00 0.00 H new ATOM 58 N TYR A 27 7.788 4.045 0.139 1.00 0.00 N ATOM 59 CA TYR A 27 8.347 3.395 1.365 1.00 0.00 C ATOM 60 C TYR A 27 8.976 2.016 1.118 1.00 0.00 C ATOM 61 O TYR A 27 9.208 1.249 2.032 1.00 0.00 O ATOM 62 CB TYR A 27 7.200 3.282 2.387 1.00 0.00 C ATOM 63 CG TYR A 27 6.978 4.548 3.252 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.630 5.756 3.032 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.084 4.475 4.305 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.389 6.846 3.846 1.00 0.00 C ATOM 67 CE2 TYR A 27 5.848 5.571 5.114 1.00 0.00 C ATOM 68 CZ TYR A 27 6.500 6.763 4.891 1.00 0.00 C ATOM 69 OH TYR A 27 6.274 7.856 5.701 1.00 0.00 O ATOM 0 H TYR A 27 6.896 3.657 -0.167 1.00 0.00 H new ATOM 0 HA TYR A 27 9.165 4.015 1.731 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.277 3.056 1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.401 2.438 3.047 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.332 5.843 2.216 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.563 3.549 4.498 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.906 7.776 3.659 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.145 5.491 5.930 1.00 0.00 H new ATOM 0 HH TYR A 27 5.616 7.623 6.389 1.00 0.00 H new ATOM 79 N LYS A 28 9.255 1.741 -0.119 1.00 0.00 N ATOM 80 CA LYS A 28 9.876 0.423 -0.484 1.00 0.00 C ATOM 81 C LYS A 28 11.391 0.660 -0.358 1.00 0.00 C ATOM 82 O LYS A 28 12.115 -0.064 0.305 1.00 0.00 O ATOM 83 CB LYS A 28 9.496 0.055 -1.946 1.00 0.00 C ATOM 84 CG LYS A 28 9.280 -1.471 -2.029 1.00 0.00 C ATOM 85 CD LYS A 28 9.305 -1.975 -3.486 1.00 0.00 C ATOM 86 CE LYS A 28 10.723 -1.825 -4.070 1.00 0.00 C ATOM 87 NZ LYS A 28 11.681 -2.285 -3.012 1.00 0.00 N ATOM 0 H LYS A 28 9.083 2.368 -0.905 1.00 0.00 H new ATOM 0 HA LYS A 28 9.539 -0.397 0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.590 0.582 -2.246 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.286 0.363 -2.631 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.055 -1.979 -1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.324 -1.728 -1.572 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.996 -3.019 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.593 -1.410 -4.088 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.833 -2.421 -4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.920 -0.789 -4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.655 -2.200 -3.366 1.00 0.00 H new ATOM 99 N ASN A 29 11.800 1.701 -1.037 1.00 0.00 N ATOM 100 CA ASN A 29 13.234 2.159 -1.073 1.00 0.00 C ATOM 101 C ASN A 29 13.922 2.007 0.307 1.00 0.00 C ATOM 102 O ASN A 29 15.051 1.566 0.426 1.00 0.00 O ATOM 103 CB ASN A 29 13.230 3.635 -1.538 1.00 0.00 C ATOM 104 CG ASN A 29 14.636 4.206 -1.797 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.716 3.587 -1.424 1.00 0.00 O flip ATOM 106 ND2 ASN A 29 14.770 5.267 -2.366 1.00 0.00 N flip ATOM 0 H ASN A 29 11.173 2.281 -1.595 1.00 0.00 H new ATOM 0 HA ASN A 29 13.808 1.540 -1.763 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.640 3.717 -2.451 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.734 4.244 -0.782 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.949 5.787 -2.676 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.704 5.641 -2.535 1.00 0.00 H new ATOM 113 N LEU A 30 13.168 2.395 1.300 1.00 0.00 N ATOM 114 CA LEU A 30 13.618 2.349 2.726 1.00 0.00 C ATOM 115 C LEU A 30 13.910 0.902 3.150 1.00 0.00 C ATOM 116 O LEU A 30 14.964 0.563 3.656 1.00 0.00 O ATOM 117 CB LEU A 30 12.504 2.935 3.627 1.00 0.00 C ATOM 118 CG LEU A 30 12.012 4.337 3.152 1.00 0.00 C ATOM 119 CD1 LEU A 30 10.806 4.753 4.021 1.00 0.00 C ATOM 120 CD2 LEU A 30 13.131 5.387 3.316 1.00 0.00 C ATOM 0 H LEU A 30 12.222 2.756 1.178 1.00 0.00 H new ATOM 0 HA LEU A 30 14.531 2.935 2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.659 2.246 3.645 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.874 3.013 4.649 1.00 0.00 H new ATOM 0 HG LEU A 30 11.732 4.282 2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.449 5.732 3.702 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.007 4.021 3.908 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.110 4.800 5.067 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.770 6.359 2.980 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.420 5.450 4.365 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.995 5.094 2.719 1.00 0.00 H new ATOM 132 N ILE A 31 12.935 0.069 2.910 1.00 0.00 N ATOM 133 CA ILE A 31 13.067 -1.379 3.271 1.00 0.00 C ATOM 134 C ILE A 31 14.074 -2.016 2.314 1.00 0.00 C ATOM 135 O ILE A 31 14.608 -3.081 2.555 1.00 0.00 O ATOM 136 CB ILE A 31 11.661 -2.045 3.159 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.697 -1.274 4.117 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.748 -3.542 3.580 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.288 -1.901 4.137 1.00 0.00 C ATOM 0 H ILE A 31 12.048 0.326 2.478 1.00 0.00 H new ATOM 0 HA ILE A 31 13.426 -1.512 4.291 1.00 0.00 H new ATOM 0 HB ILE A 31 11.295 -2.001 2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.110 -1.275 5.126 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.627 -0.233 3.802 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.762 -4.001 3.499 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.446 -4.064 2.925 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.097 -3.610 4.610 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.648 -1.336 4.815 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.864 -1.876 3.133 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.354 -2.934 4.477 1.00 0.00 H new ATOM 151 N GLU A 32 14.310 -1.318 1.238 1.00 0.00 N ATOM 152 CA GLU A 32 15.275 -1.805 0.206 1.00 0.00 C ATOM 153 C GLU A 32 16.653 -1.209 0.482 1.00 0.00 C ATOM 154 O GLU A 32 17.544 -1.294 -0.339 1.00 0.00 O ATOM 155 CB GLU A 32 14.760 -1.375 -1.166 1.00 0.00 C ATOM 156 CG GLU A 32 13.469 -2.165 -1.452 1.00 0.00 C ATOM 157 CD GLU A 32 12.611 -1.504 -2.520 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.790 -0.346 -2.853 1.00 0.00 O ATOM 0 H GLU A 32 13.872 -0.422 1.025 1.00 0.00 H new ATOM 0 HA GLU A 32 15.362 -2.891 0.235 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.563 -0.303 -1.182 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.507 -1.573 -1.934 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.727 -3.175 -1.770 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.892 -2.258 -0.532 1.00 0.00 H new ATOM 165 N ARG A 33 16.780 -0.616 1.638 1.00 0.00 N ATOM 166 CA ARG A 33 18.077 0.003 2.050 1.00 0.00 C ATOM 167 C ARG A 33 18.705 -1.022 2.997 1.00 0.00 C ATOM 168 O ARG A 33 19.756 -1.575 2.738 1.00 0.00 O ATOM 169 CB ARG A 33 17.756 1.360 2.743 1.00 0.00 C ATOM 170 CG ARG A 33 18.999 2.126 3.276 1.00 0.00 C ATOM 171 CD ARG A 33 19.914 2.667 2.146 1.00 0.00 C ATOM 172 NE ARG A 33 20.372 4.043 2.575 1.00 0.00 N ATOM 173 CZ ARG A 33 21.593 4.376 2.915 1.00 0.00 C ATOM 174 NH1 ARG A 33 22.537 3.481 2.903 1.00 0.00 N ATOM 175 NH2 ARG A 33 21.812 5.613 3.258 1.00 0.00 N ATOM 0 H ARG A 33 16.031 -0.532 2.325 1.00 0.00 H new ATOM 0 HA ARG A 33 18.764 0.223 1.233 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.229 1.999 2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.075 1.176 3.574 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.666 2.959 3.895 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.579 1.463 3.918 1.00 0.00 H new ATOM 0 HD2 ARG A 33 20.767 2.007 1.990 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.373 2.717 1.201 1.00 0.00 H new ATOM 0 HE ARG A 33 19.666 4.779 2.602 1.00 0.00 H new ATOM 0 HH11 ARG A 33 22.326 2.521 2.629 1.00 0.00 H new ATOM 0 HH12 ARG A 33 23.488 3.739 3.167 1.00 0.00 H new ATOM 0 HH21 ARG A 33 21.046 6.286 3.256 1.00 0.00 H new ATOM 0 HH22 ARG A 33 22.750 5.909 3.529 1.00 0.00 H new ATOM 189 N GLN A 34 18.012 -1.240 4.080 1.00 0.00 N ATOM 190 CA GLN A 34 18.460 -2.214 5.132 1.00 0.00 C ATOM 191 C GLN A 34 19.209 -3.437 4.578 1.00 0.00 C ATOM 192 O GLN A 34 20.323 -3.716 4.963 1.00 0.00 O ATOM 193 CB GLN A 34 17.227 -2.714 5.945 1.00 0.00 C ATOM 194 CG GLN A 34 16.753 -1.607 6.921 1.00 0.00 C ATOM 195 CD GLN A 34 15.569 -2.071 7.788 1.00 0.00 C ATOM 196 OE1 GLN A 34 15.164 -1.389 8.701 1.00 0.00 O ATOM 197 NE2 GLN A 34 14.968 -3.202 7.569 1.00 0.00 N ATOM 0 H GLN A 34 17.129 -0.774 4.291 1.00 0.00 H new ATOM 0 HA GLN A 34 19.163 -1.668 5.762 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.418 -2.983 5.266 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.488 -3.614 6.502 1.00 0.00 H new ATOM 0 HG2 GLN A 34 17.581 -1.313 7.566 1.00 0.00 H new ATOM 0 HG3 GLN A 34 16.462 -0.723 6.353 1.00 0.00 H new ATOM 0 HE21 GLN A 34 15.279 -3.806 6.808 1.00 0.00 H new ATOM 0 HE22 GLN A 34 14.185 -3.486 8.158 1.00 0.00 H new ATOM 206 N ARG A 35 18.591 -4.150 3.672 1.00 0.00 N ATOM 207 CA ARG A 35 19.247 -5.360 3.090 1.00 0.00 C ATOM 208 C ARG A 35 20.077 -5.048 1.828 1.00 0.00 C ATOM 209 O ARG A 35 20.042 -5.788 0.864 1.00 0.00 O ATOM 210 CB ARG A 35 18.103 -6.400 2.789 1.00 0.00 C ATOM 211 CG ARG A 35 18.384 -7.721 3.549 1.00 0.00 C ATOM 212 CD ARG A 35 17.147 -8.659 3.516 1.00 0.00 C ATOM 213 NE ARG A 35 16.811 -9.025 2.090 1.00 0.00 N ATOM 214 CZ ARG A 35 16.650 -10.267 1.676 1.00 0.00 C ATOM 215 NH1 ARG A 35 16.778 -11.265 2.505 1.00 0.00 N ATOM 216 NH2 ARG A 35 16.360 -10.496 0.425 1.00 0.00 N ATOM 0 H ARG A 35 17.660 -3.947 3.310 1.00 0.00 H new ATOM 0 HA ARG A 35 19.967 -5.764 3.802 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.139 -5.992 3.093 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.045 -6.591 1.717 1.00 0.00 H new ATOM 0 HG2 ARG A 35 19.240 -8.227 3.102 1.00 0.00 H new ATOM 0 HG3 ARG A 35 18.649 -7.500 4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 35 17.350 -9.561 4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.295 -8.166 3.984 1.00 0.00 H new ATOM 0 HE ARG A 35 16.703 -8.272 1.411 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.005 -11.089 3.484 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.651 -12.222 2.175 1.00 0.00 H new ATOM 0 HH21 ARG A 35 16.259 -9.717 -0.226 1.00 0.00 H new ATOM 0 HH22 ARG A 35 16.234 -11.454 0.098 1.00 0.00 H new ATOM 230 N TYR A 36 20.801 -3.957 1.869 1.00 0.00 N ATOM 231 CA TYR A 36 21.654 -3.539 0.716 1.00 0.00 C ATOM 232 C TYR A 36 23.109 -3.327 1.205 1.00 0.00 C ATOM 233 O TYR A 36 23.679 -2.254 1.150 1.00 0.00 O ATOM 234 CB TYR A 36 21.049 -2.234 0.126 1.00 0.00 C ATOM 235 CG TYR A 36 21.407 -2.081 -1.367 1.00 0.00 C ATOM 236 CD1 TYR A 36 22.714 -2.014 -1.809 1.00 0.00 C ATOM 237 CD2 TYR A 36 20.395 -2.007 -2.302 1.00 0.00 C ATOM 238 CE1 TYR A 36 22.999 -1.879 -3.151 1.00 0.00 C ATOM 239 CE2 TYR A 36 20.682 -1.870 -3.645 1.00 0.00 C ATOM 240 CZ TYR A 36 21.988 -1.805 -4.077 1.00 0.00 C ATOM 241 OH TYR A 36 22.281 -1.662 -5.415 1.00 0.00 O ATOM 0 H TYR A 36 20.836 -3.327 2.670 1.00 0.00 H new ATOM 0 HA TYR A 36 21.677 -4.303 -0.061 1.00 0.00 H new ATOM 0 HB2 TYR A 36 19.965 -2.246 0.244 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.421 -1.373 0.682 1.00 0.00 H new ATOM 0 HD1 TYR A 36 23.522 -2.068 -1.095 1.00 0.00 H new ATOM 0 HD2 TYR A 36 19.366 -2.057 -1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 36 24.027 -1.831 -3.477 1.00 0.00 H new ATOM 0 HE2 TYR A 36 19.877 -1.813 -4.362 1.00 0.00 H new ATOM 0 HH TYR A 36 21.448 -1.627 -5.930 1.00 0.00 H new HETATM 251 N NH2 A 37 23.761 -4.332 1.704 1.00 0.00 N TER 254 NH2 A 37