USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 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 HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.318 (180deg=-0.318) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc= -0.936 K(o=-0.94,f=-1.7) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 2.930 3.868 -2.005 1.00 0.00 C HETATM 2 O ACE A 23 4.070 4.281 -2.093 1.00 0.00 O HETATM 3 CH3 ACE A 23 1.787 4.686 -2.601 1.00 0.00 C HETATM 0 H1 ACE A 23 1.274 4.096 -3.360 1.00 0.00 H new HETATM 0 H2 ACE A 23 1.083 4.955 -1.814 1.00 0.00 H new HETATM 0 H3 ACE A 23 2.187 5.593 -3.055 1.00 0.00 H new ATOM 7 N ALA A 24 2.582 2.736 -1.436 1.00 0.00 N ATOM 8 CA ALA A 24 3.561 1.792 -0.785 1.00 0.00 C ATOM 9 C ALA A 24 4.978 1.831 -1.367 1.00 0.00 C ATOM 10 O ALA A 24 5.941 2.056 -0.661 1.00 0.00 O ATOM 11 CB ALA A 24 2.984 0.358 -0.899 1.00 0.00 C ATOM 0 H ALA A 24 1.616 2.411 -1.393 1.00 0.00 H new ATOM 0 HA ALA A 24 3.674 2.112 0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.672 -0.349 -0.436 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.020 0.312 -0.392 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.853 0.101 -1.950 1.00 0.00 H new ATOM 17 N ARG A 25 5.043 1.595 -2.646 1.00 0.00 N ATOM 18 CA ARG A 25 6.340 1.596 -3.403 1.00 0.00 C ATOM 19 C ARG A 25 7.231 2.793 -2.982 1.00 0.00 C ATOM 20 O ARG A 25 8.413 2.644 -2.735 1.00 0.00 O ATOM 21 CB ARG A 25 6.027 1.658 -4.940 1.00 0.00 C ATOM 22 CG ARG A 25 5.264 0.361 -5.417 1.00 0.00 C ATOM 23 CD ARG A 25 4.816 0.479 -6.925 1.00 0.00 C ATOM 24 NE ARG A 25 4.044 -0.767 -7.312 1.00 0.00 N ATOM 25 CZ ARG A 25 4.099 -1.350 -8.495 1.00 0.00 C ATOM 26 NH1 ARG A 25 4.836 -0.843 -9.442 1.00 0.00 N ATOM 27 NH2 ARG A 25 3.392 -2.434 -8.691 1.00 0.00 N ATOM 0 H ARG A 25 4.226 1.394 -3.223 1.00 0.00 H new ATOM 0 HA ARG A 25 6.890 0.683 -3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.423 2.539 -5.156 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.956 1.764 -5.500 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.910 -0.509 -5.295 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.389 0.199 -4.787 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.196 1.364 -7.065 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.688 0.596 -7.568 1.00 0.00 H new ATOM 0 HE ARG A 25 3.438 -1.185 -6.607 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.373 0.007 -9.271 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.876 -1.296 -10.355 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.815 -2.810 -7.938 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.418 -2.903 -9.596 1.00 0.00 H new ATOM 41 N HIS A 26 6.623 3.950 -2.900 1.00 0.00 N ATOM 42 CA HIS A 26 7.381 5.188 -2.509 1.00 0.00 C ATOM 43 C HIS A 26 7.939 5.162 -1.083 1.00 0.00 C ATOM 44 O HIS A 26 8.617 6.077 -0.662 1.00 0.00 O ATOM 45 CB HIS A 26 6.465 6.411 -2.660 1.00 0.00 C ATOM 46 CG HIS A 26 6.107 6.619 -4.134 1.00 0.00 C ATOM 47 ND1 HIS A 26 5.069 6.075 -4.696 1.00 0.00 N ATOM 48 CD2 HIS A 26 6.804 7.376 -5.044 1.00 0.00 C ATOM 49 CE1 HIS A 26 5.178 6.524 -5.922 1.00 0.00 C ATOM 50 NE2 HIS A 26 6.193 7.307 -6.196 1.00 0.00 N ATOM 0 H HIS A 26 5.631 4.095 -3.087 1.00 0.00 H new ATOM 0 HA HIS A 26 8.240 5.239 -3.177 1.00 0.00 H new ATOM 0 HB2 HIS A 26 5.557 6.270 -2.073 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.963 7.299 -2.269 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.706 7.934 -4.841 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.457 6.258 -6.681 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.442 7.749 -7.081 1.00 0.00 H new ATOM 58 N TYR A 27 7.613 4.112 -0.390 1.00 0.00 N ATOM 59 CA TYR A 27 8.058 3.884 1.017 1.00 0.00 C ATOM 60 C TYR A 27 8.821 2.556 1.075 1.00 0.00 C ATOM 61 O TYR A 27 9.029 1.997 2.132 1.00 0.00 O ATOM 62 CB TYR A 27 6.843 3.806 1.942 1.00 0.00 C ATOM 63 CG TYR A 27 6.461 5.196 2.473 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.037 6.204 1.630 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.539 5.452 3.827 1.00 0.00 C ATOM 66 CE1 TYR A 27 5.699 7.444 2.137 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.203 6.690 4.332 1.00 0.00 C ATOM 68 CZ TYR A 27 5.780 7.697 3.489 1.00 0.00 C ATOM 69 OH TYR A 27 5.439 8.941 3.978 1.00 0.00 O ATOM 0 H TYR A 27 7.026 3.363 -0.758 1.00 0.00 H new ATOM 0 HA TYR A 27 8.697 4.706 1.339 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.999 3.375 1.403 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.061 3.141 2.778 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.969 6.022 0.568 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.867 4.673 4.499 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.368 8.223 1.467 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.271 6.873 5.394 1.00 0.00 H new ATOM 0 HH TYR A 27 5.551 8.952 4.952 1.00 0.00 H new ATOM 79 N LYS A 28 9.225 2.096 -0.075 1.00 0.00 N ATOM 80 CA LYS A 28 9.982 0.806 -0.160 1.00 0.00 C ATOM 81 C LYS A 28 11.457 1.097 0.129 1.00 0.00 C ATOM 82 O LYS A 28 12.064 0.425 0.941 1.00 0.00 O ATOM 83 CB LYS A 28 9.813 0.202 -1.578 1.00 0.00 C ATOM 84 CG LYS A 28 10.636 -1.114 -1.688 1.00 0.00 C ATOM 85 CD LYS A 28 10.519 -1.695 -3.107 1.00 0.00 C ATOM 86 CE LYS A 28 11.605 -2.793 -3.292 1.00 0.00 C ATOM 87 NZ LYS A 28 12.937 -2.131 -3.070 1.00 0.00 N ATOM 0 H LYS A 28 9.064 2.559 -0.970 1.00 0.00 H new ATOM 0 HA LYS A 28 9.603 0.087 0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.760 0.001 -1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.148 0.916 -2.330 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.682 -0.918 -1.452 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.275 -1.840 -0.959 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.526 -2.117 -3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.649 -0.907 -3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.456 -3.607 -2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.550 -3.226 -4.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.697 -2.832 -3.184 1.00 0.00 H new ATOM 99 N ASN A 29 11.977 2.090 -0.549 1.00 0.00 N ATOM 100 CA ASN A 29 13.417 2.515 -0.388 1.00 0.00 C ATOM 101 C ASN A 29 13.959 2.241 1.029 1.00 0.00 C ATOM 102 O ASN A 29 14.918 1.517 1.224 1.00 0.00 O ATOM 103 CB ASN A 29 13.538 4.026 -0.692 1.00 0.00 C ATOM 104 CG ASN A 29 14.993 4.468 -0.479 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.888 4.071 -1.195 1.00 0.00 O ATOM 106 ND2 ASN A 29 15.300 5.282 0.487 1.00 0.00 N ATOM 0 H ASN A 29 11.454 2.643 -1.228 1.00 0.00 H new ATOM 0 HA ASN A 29 14.012 1.927 -1.087 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.230 4.229 -1.718 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.873 4.595 -0.041 1.00 0.00 H new ATOM 0 HD21 ASN A 29 16.269 5.568 0.624 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.571 5.635 1.108 1.00 0.00 H new ATOM 113 N LEU A 30 13.286 2.865 1.958 1.00 0.00 N ATOM 114 CA LEU A 30 13.611 2.767 3.416 1.00 0.00 C ATOM 115 C LEU A 30 13.977 1.343 3.844 1.00 0.00 C ATOM 116 O LEU A 30 14.949 1.110 4.540 1.00 0.00 O ATOM 117 CB LEU A 30 12.390 3.253 4.222 1.00 0.00 C ATOM 118 CG LEU A 30 12.012 4.714 3.855 1.00 0.00 C ATOM 119 CD1 LEU A 30 10.738 5.084 4.640 1.00 0.00 C ATOM 120 CD2 LEU A 30 13.150 5.679 4.283 1.00 0.00 C ATOM 0 H LEU A 30 12.487 3.467 1.757 1.00 0.00 H new ATOM 0 HA LEU A 30 14.484 3.390 3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.541 2.597 4.030 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.607 3.189 5.288 1.00 0.00 H new ATOM 0 HG LEU A 30 11.854 4.797 2.780 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.448 6.107 4.402 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.931 4.405 4.365 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.933 5.002 5.709 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.877 6.702 4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.302 5.607 5.360 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.071 5.407 3.768 1.00 0.00 H new ATOM 132 N ILE A 31 13.158 0.439 3.381 1.00 0.00 N ATOM 133 CA ILE A 31 13.352 -1.001 3.704 1.00 0.00 C ATOM 134 C ILE A 31 14.367 -1.592 2.748 1.00 0.00 C ATOM 135 O ILE A 31 15.221 -2.366 3.131 1.00 0.00 O ATOM 136 CB ILE A 31 11.979 -1.729 3.584 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.949 -0.969 4.478 1.00 0.00 C ATOM 138 CG2 ILE A 31 12.124 -3.193 4.104 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.541 -1.577 4.319 1.00 0.00 C ATOM 0 H ILE A 31 12.354 0.640 2.786 1.00 0.00 H new ATOM 0 HA ILE A 31 13.727 -1.122 4.720 1.00 0.00 H new ATOM 0 HB ILE A 31 11.647 -1.745 2.546 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.258 -1.021 5.522 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.929 0.086 4.203 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.165 -3.705 4.021 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.869 -3.719 3.507 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.439 -3.179 5.147 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.837 -1.034 4.950 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.228 -1.502 3.278 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.562 -2.625 4.617 1.00 0.00 H new ATOM 151 N GLU A 32 14.249 -1.203 1.517 1.00 0.00 N ATOM 152 CA GLU A 32 15.185 -1.704 0.455 1.00 0.00 C ATOM 153 C GLU A 32 16.625 -1.647 0.963 1.00 0.00 C ATOM 154 O GLU A 32 17.442 -2.531 0.794 1.00 0.00 O ATOM 155 CB GLU A 32 15.045 -0.839 -0.838 1.00 0.00 C ATOM 156 CG GLU A 32 15.123 -1.761 -2.093 1.00 0.00 C ATOM 157 CD GLU A 32 13.808 -2.564 -2.190 1.00 0.00 C ATOM 158 OE1 GLU A 32 13.639 -3.521 -1.459 1.00 0.00 O ATOM 0 H GLU A 32 13.538 -0.551 1.186 1.00 0.00 H new ATOM 0 HA GLU A 32 14.929 -2.737 0.218 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.097 -0.301 -0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.836 -0.090 -0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.270 -1.164 -2.993 1.00 0.00 H new ATOM 0 HG3 GLU A 32 15.975 -2.436 -2.015 1.00 0.00 H new ATOM 165 N ARG A 33 16.828 -0.531 1.578 1.00 0.00 N ATOM 166 CA ARG A 33 18.128 -0.126 2.214 1.00 0.00 C ATOM 167 C ARG A 33 18.692 -1.235 3.119 1.00 0.00 C ATOM 168 O ARG A 33 19.889 -1.445 3.196 1.00 0.00 O ATOM 169 CB ARG A 33 17.837 1.180 3.011 1.00 0.00 C ATOM 170 CG ARG A 33 19.100 1.979 3.435 1.00 0.00 C ATOM 171 CD ARG A 33 19.790 2.601 2.192 1.00 0.00 C ATOM 172 NE ARG A 33 20.851 3.556 2.678 1.00 0.00 N ATOM 173 CZ ARG A 33 22.135 3.290 2.646 1.00 0.00 C ATOM 174 NH1 ARG A 33 22.569 2.142 2.194 1.00 0.00 N ATOM 175 NH2 ARG A 33 22.953 4.202 3.081 1.00 0.00 N ATOM 0 H ARG A 33 16.100 0.176 1.679 1.00 0.00 H new ATOM 0 HA ARG A 33 18.894 0.044 1.457 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.203 1.826 2.404 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.269 0.924 3.905 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.822 2.766 4.136 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.797 1.321 3.954 1.00 0.00 H new ATOM 0 HD2 ARG A 33 20.234 1.822 1.572 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.061 3.124 1.573 1.00 0.00 H new ATOM 0 HE ARG A 33 20.554 4.457 3.052 1.00 0.00 H new ATOM 0 HH11 ARG A 33 21.906 1.442 1.861 1.00 0.00 H new ATOM 0 HH12 ARG A 33 23.570 1.947 2.174 1.00 0.00 H new ATOM 0 HH21 ARG A 33 22.589 5.088 3.431 1.00 0.00 H new ATOM 0 HH22 ARG A 33 23.959 4.031 3.072 1.00 0.00 H new ATOM 189 N GLN A 34 17.784 -1.895 3.772 1.00 0.00 N ATOM 190 CA GLN A 34 18.128 -3.004 4.705 1.00 0.00 C ATOM 191 C GLN A 34 18.763 -4.182 3.963 1.00 0.00 C ATOM 192 O GLN A 34 19.416 -4.994 4.580 1.00 0.00 O ATOM 193 CB GLN A 34 16.843 -3.478 5.424 1.00 0.00 C ATOM 194 CG GLN A 34 16.150 -2.278 6.127 1.00 0.00 C ATOM 195 CD GLN A 34 14.809 -2.698 6.748 1.00 0.00 C ATOM 196 OE1 GLN A 34 13.909 -1.900 6.898 1.00 0.00 O ATOM 197 NE2 GLN A 34 14.596 -3.919 7.137 1.00 0.00 N ATOM 0 H GLN A 34 16.784 -1.707 3.697 1.00 0.00 H new ATOM 0 HA GLN A 34 18.853 -2.632 5.429 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.161 -3.931 4.705 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.090 -4.246 6.157 1.00 0.00 H new ATOM 0 HG2 GLN A 34 16.804 -1.880 6.903 1.00 0.00 H new ATOM 0 HG3 GLN A 34 15.985 -1.477 5.407 1.00 0.00 H new ATOM 0 HE21 GLN A 34 15.326 -4.623 7.030 1.00 0.00 H new ATOM 0 HE22 GLN A 34 13.699 -4.174 7.550 1.00 0.00 H new ATOM 206 N ARG A 35 18.586 -4.272 2.671 1.00 0.00 N ATOM 207 CA ARG A 35 19.187 -5.414 1.919 1.00 0.00 C ATOM 208 C ARG A 35 20.608 -5.095 1.409 1.00 0.00 C ATOM 209 O ARG A 35 21.047 -5.574 0.379 1.00 0.00 O ATOM 210 CB ARG A 35 18.196 -5.755 0.755 1.00 0.00 C ATOM 211 CG ARG A 35 18.742 -6.903 -0.142 1.00 0.00 C ATOM 212 CD ARG A 35 17.607 -7.625 -0.868 1.00 0.00 C ATOM 213 NE ARG A 35 16.792 -8.343 0.172 1.00 0.00 N ATOM 214 CZ ARG A 35 17.015 -9.596 0.491 1.00 0.00 C ATOM 215 NH1 ARG A 35 18.009 -10.217 -0.072 1.00 0.00 N ATOM 216 NH2 ARG A 35 16.246 -10.173 1.373 1.00 0.00 N ATOM 0 H ARG A 35 18.055 -3.609 2.106 1.00 0.00 H new ATOM 0 HA ARG A 35 19.318 -6.277 2.572 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.231 -6.045 1.171 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.027 -4.866 0.147 1.00 0.00 H new ATOM 0 HG2 ARG A 35 19.443 -6.496 -0.871 1.00 0.00 H new ATOM 0 HG3 ARG A 35 19.296 -7.614 0.470 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.989 -6.914 -1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 35 18.005 -8.330 -1.597 1.00 0.00 H new ATOM 0 HE ARG A 35 16.041 -7.840 0.645 1.00 0.00 H new ATOM 0 HH11 ARG A 35 18.598 -9.730 -0.747 1.00 0.00 H new ATOM 0 HH12 ARG A 35 18.200 -11.191 0.162 1.00 0.00 H new ATOM 0 HH21 ARG A 35 15.484 -9.651 1.804 1.00 0.00 H new ATOM 0 HH22 ARG A 35 16.407 -11.147 1.631 1.00 0.00 H new ATOM 230 N TYR A 36 21.318 -4.289 2.152 1.00 0.00 N ATOM 231 CA TYR A 36 22.701 -3.949 1.721 1.00 0.00 C ATOM 232 C TYR A 36 23.658 -4.910 2.462 1.00 0.00 C ATOM 233 O TYR A 36 23.271 -5.630 3.359 1.00 0.00 O ATOM 234 CB TYR A 36 22.981 -2.480 2.098 1.00 0.00 C ATOM 235 CG TYR A 36 24.015 -1.902 1.119 1.00 0.00 C ATOM 236 CD1 TYR A 36 23.674 -1.767 -0.213 1.00 0.00 C ATOM 237 CD2 TYR A 36 25.277 -1.518 1.527 1.00 0.00 C ATOM 238 CE1 TYR A 36 24.572 -1.256 -1.122 1.00 0.00 C ATOM 239 CE2 TYR A 36 26.176 -1.006 0.613 1.00 0.00 C ATOM 240 CZ TYR A 36 25.829 -0.873 -0.714 1.00 0.00 C ATOM 241 OH TYR A 36 26.730 -0.359 -1.619 1.00 0.00 O ATOM 0 H TYR A 36 21.006 -3.859 3.023 1.00 0.00 H new ATOM 0 HA TYR A 36 22.838 -4.057 0.645 1.00 0.00 H new ATOM 0 HB2 TYR A 36 22.060 -1.899 2.059 1.00 0.00 H new ATOM 0 HB3 TYR A 36 23.354 -2.418 3.120 1.00 0.00 H new ATOM 0 HD1 TYR A 36 22.691 -2.066 -0.545 1.00 0.00 H new ATOM 0 HD2 TYR A 36 25.562 -1.618 2.564 1.00 0.00 H new ATOM 0 HE1 TYR A 36 24.289 -1.155 -2.159 1.00 0.00 H new ATOM 0 HE2 TYR A 36 27.161 -0.707 0.941 1.00 0.00 H new ATOM 0 HH TYR A 36 27.567 -0.140 -1.159 1.00 0.00 H new HETATM 251 N NH2 A 37 24.912 -4.971 2.135 1.00 0.00 N TER 254 NH2 A 37