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= -1.11 K(o=-1.1,f=-3.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.356 (180deg=-0.356) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc= -2.71! C(o=-2.7!,f=-7.2!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 1.857 1.929 -2.835 1.00 0.00 C HETATM 2 O ACE A 23 2.233 2.802 -3.594 1.00 0.00 O HETATM 3 CH3 ACE A 23 0.916 0.840 -3.335 1.00 0.00 C HETATM 0 H1 ACE A 23 1.391 -0.134 -3.216 1.00 0.00 H new HETATM 0 H2 ACE A 23 -0.009 0.866 -2.759 1.00 0.00 H new HETATM 0 H3 ACE A 23 0.692 1.008 -4.389 1.00 0.00 H new ATOM 7 N ALA A 24 2.251 1.876 -1.590 1.00 0.00 N ATOM 8 CA ALA A 24 3.173 2.933 -1.050 1.00 0.00 C ATOM 9 C ALA A 24 4.646 2.637 -1.408 1.00 0.00 C ATOM 10 O ALA A 24 5.549 2.775 -0.607 1.00 0.00 O ATOM 11 CB ALA A 24 2.990 2.994 0.479 1.00 0.00 C ATOM 0 H ALA A 24 1.979 1.154 -0.923 1.00 0.00 H new ATOM 0 HA ALA A 24 2.924 3.894 -1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.650 3.755 0.894 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.955 3.245 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.235 2.025 0.914 1.00 0.00 H new ATOM 17 N ARG A 25 4.826 2.240 -2.637 1.00 0.00 N ATOM 18 CA ARG A 25 6.175 1.902 -3.202 1.00 0.00 C ATOM 19 C ARG A 25 7.272 2.902 -2.791 1.00 0.00 C ATOM 20 O ARG A 25 8.400 2.538 -2.528 1.00 0.00 O ATOM 21 CB ARG A 25 6.012 1.838 -4.733 1.00 0.00 C ATOM 22 CG ARG A 25 5.483 3.195 -5.264 1.00 0.00 C ATOM 23 CD ARG A 25 4.555 2.972 -6.461 1.00 0.00 C ATOM 24 NE ARG A 25 4.176 4.332 -6.967 1.00 0.00 N ATOM 25 CZ ARG A 25 3.209 5.031 -6.431 1.00 0.00 C ATOM 26 NH1 ARG A 25 2.570 4.550 -5.405 1.00 0.00 N ATOM 27 NH2 ARG A 25 2.930 6.193 -6.943 1.00 0.00 N ATOM 0 H ARG A 25 4.063 2.130 -3.305 1.00 0.00 H new ATOM 0 HA ARG A 25 6.510 0.946 -2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.968 1.603 -5.200 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.321 1.038 -5.001 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.947 3.719 -4.473 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.319 3.830 -5.557 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.056 2.395 -7.238 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.670 2.408 -6.166 1.00 0.00 H new ATOM 0 HE ARG A 25 4.690 4.725 -7.756 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.825 3.637 -5.027 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.814 5.085 -4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.460 6.538 -7.743 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.181 6.759 -6.545 1.00 0.00 H new ATOM 41 N HIS A 26 6.922 4.158 -2.751 1.00 0.00 N ATOM 42 CA HIS A 26 7.907 5.216 -2.361 1.00 0.00 C ATOM 43 C HIS A 26 8.567 4.912 -1.010 1.00 0.00 C ATOM 44 O HIS A 26 9.679 5.308 -0.725 1.00 0.00 O ATOM 45 CB HIS A 26 7.169 6.561 -2.303 1.00 0.00 C ATOM 46 CG HIS A 26 6.451 6.841 -3.631 1.00 0.00 C ATOM 47 ND1 HIS A 26 7.081 7.000 -4.758 1.00 0.00 N ATOM 48 CD2 HIS A 26 5.099 6.962 -3.829 1.00 0.00 C ATOM 49 CE1 HIS A 26 6.096 7.212 -5.589 1.00 0.00 C ATOM 50 NE2 HIS A 26 4.884 7.202 -5.096 1.00 0.00 N ATOM 0 H HIS A 26 5.988 4.503 -2.973 1.00 0.00 H new ATOM 0 HA HIS A 26 8.705 5.248 -3.103 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.446 6.550 -1.488 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.877 7.362 -2.090 1.00 0.00 H new ATOM 0 HD1 HIS A 26 8.083 6.968 -4.944 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.340 6.874 -3.066 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.274 7.388 -6.639 1.00 0.00 H new ATOM 58 N TYR A 27 7.824 4.189 -0.231 1.00 0.00 N ATOM 59 CA TYR A 27 8.251 3.763 1.145 1.00 0.00 C ATOM 60 C TYR A 27 8.819 2.332 1.130 1.00 0.00 C ATOM 61 O TYR A 27 8.940 1.687 2.153 1.00 0.00 O ATOM 62 CB TYR A 27 7.035 3.811 2.098 1.00 0.00 C ATOM 63 CG TYR A 27 6.830 5.178 2.788 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.711 6.359 2.079 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.748 5.236 4.170 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.513 7.562 2.737 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.551 6.436 4.823 1.00 0.00 C ATOM 68 CZ TYR A 27 6.432 7.607 4.111 1.00 0.00 C ATOM 69 OH TYR A 27 6.233 8.808 4.759 1.00 0.00 O ATOM 0 H TYR A 27 6.896 3.857 -0.494 1.00 0.00 H new ATOM 0 HA TYR A 27 9.029 4.445 1.488 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.136 3.561 1.535 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.156 3.044 2.863 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.773 6.344 1.001 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.840 4.327 4.746 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.421 8.474 2.166 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.490 6.456 5.901 1.00 0.00 H new ATOM 0 HH TYR A 27 6.200 8.656 5.727 1.00 0.00 H new ATOM 79 N LYS A 28 9.159 1.882 -0.040 1.00 0.00 N ATOM 80 CA LYS A 28 9.737 0.503 -0.212 1.00 0.00 C ATOM 81 C LYS A 28 11.258 0.725 -0.071 1.00 0.00 C ATOM 82 O LYS A 28 11.989 -0.028 0.554 1.00 0.00 O ATOM 83 CB LYS A 28 9.379 -0.031 -1.620 1.00 0.00 C ATOM 84 CG LYS A 28 9.260 -1.563 -1.579 1.00 0.00 C ATOM 85 CD LYS A 28 9.249 -2.163 -3.006 1.00 0.00 C ATOM 86 CE LYS A 28 10.615 -1.937 -3.680 1.00 0.00 C ATOM 87 NZ LYS A 28 11.636 -2.327 -2.661 1.00 0.00 N ATOM 0 H LYS A 28 9.063 2.412 -0.906 1.00 0.00 H new ATOM 0 HA LYS A 28 9.360 -0.226 0.506 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.440 0.407 -1.958 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.145 0.265 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.093 -1.980 -1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.346 -1.845 -1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.028 -3.229 -2.960 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.460 -1.700 -3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.711 -2.541 -4.582 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.737 -0.896 -3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.589 -2.197 -3.057 1.00 0.00 H new ATOM 99 N ASN A 29 11.679 1.792 -0.699 1.00 0.00 N ATOM 100 CA ASN A 29 13.113 2.227 -0.703 1.00 0.00 C ATOM 101 C ASN A 29 13.745 2.072 0.700 1.00 0.00 C ATOM 102 O ASN A 29 14.773 1.453 0.900 1.00 0.00 O ATOM 103 CB ASN A 29 13.176 3.695 -1.136 1.00 0.00 C ATOM 104 CG ASN A 29 14.639 4.024 -1.392 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.172 3.709 -2.433 1.00 0.00 O ATOM 106 ND2 ASN A 29 15.348 4.639 -0.495 1.00 0.00 N ATOM 0 H ASN A 29 11.063 2.406 -1.232 1.00 0.00 H new ATOM 0 HA ASN A 29 13.673 1.600 -1.396 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.582 3.857 -2.035 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.765 4.343 -0.362 1.00 0.00 H new ATOM 0 HD21 ASN A 29 16.330 4.846 -0.675 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.923 4.915 0.390 1.00 0.00 H new ATOM 113 N LEU A 30 13.050 2.671 1.629 1.00 0.00 N ATOM 114 CA LEU A 30 13.442 2.679 3.077 1.00 0.00 C ATOM 115 C LEU A 30 13.671 1.268 3.625 1.00 0.00 C ATOM 116 O LEU A 30 14.486 1.048 4.502 1.00 0.00 O ATOM 117 CB LEU A 30 12.327 3.379 3.885 1.00 0.00 C ATOM 118 CG LEU A 30 12.042 4.808 3.336 1.00 0.00 C ATOM 119 CD1 LEU A 30 10.864 5.408 4.117 1.00 0.00 C ATOM 120 CD2 LEU A 30 13.278 5.719 3.528 1.00 0.00 C ATOM 0 H LEU A 30 12.187 3.179 1.437 1.00 0.00 H new ATOM 0 HA LEU A 30 14.386 3.216 3.172 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.416 2.783 3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.619 3.441 4.933 1.00 0.00 H new ATOM 0 HG LEU A 30 11.810 4.741 2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.652 6.410 3.743 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.983 4.779 3.987 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.119 5.462 5.175 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.061 6.714 3.139 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.517 5.789 4.589 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.128 5.297 2.992 1.00 0.00 H new ATOM 132 N ILE A 31 12.927 0.350 3.073 1.00 0.00 N ATOM 133 CA ILE A 31 13.020 -1.082 3.491 1.00 0.00 C ATOM 134 C ILE A 31 14.010 -1.773 2.555 1.00 0.00 C ATOM 135 O ILE A 31 14.497 -2.854 2.817 1.00 0.00 O ATOM 136 CB ILE A 31 11.605 -1.706 3.390 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.653 -0.902 4.323 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.650 -3.186 3.869 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.191 -1.287 4.048 1.00 0.00 C ATOM 0 H ILE A 31 12.246 0.533 2.336 1.00 0.00 H new ATOM 0 HA ILE A 31 13.371 -1.192 4.517 1.00 0.00 H new ATOM 0 HB ILE A 31 11.254 -1.672 2.358 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.899 -1.102 5.366 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.792 0.167 4.162 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.654 -3.622 3.797 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.340 -3.751 3.242 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.988 -3.223 4.905 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.535 -0.718 4.707 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.945 -1.064 3.010 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.055 -2.353 4.232 1.00 0.00 H new ATOM 151 N GLU A 32 14.299 -1.106 1.471 1.00 0.00 N ATOM 152 CA GLU A 32 15.252 -1.647 0.456 1.00 0.00 C ATOM 153 C GLU A 32 16.625 -1.042 0.709 1.00 0.00 C ATOM 154 O GLU A 32 17.454 -0.948 -0.173 1.00 0.00 O ATOM 155 CB GLU A 32 14.718 -1.275 -0.932 1.00 0.00 C ATOM 156 CG GLU A 32 13.433 -2.099 -1.153 1.00 0.00 C ATOM 157 CD GLU A 32 12.507 -1.475 -2.180 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.585 -0.299 -2.486 1.00 0.00 O ATOM 0 H GLU A 32 13.908 -0.192 1.241 1.00 0.00 H new ATOM 0 HA GLU A 32 15.343 -2.731 0.520 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.507 -0.207 -0.991 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.457 -1.497 -1.702 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.702 -3.105 -1.476 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.903 -2.200 -0.206 1.00 0.00 H new ATOM 165 N ARG A 33 16.798 -0.661 1.944 1.00 0.00 N ATOM 166 CA ARG A 33 18.074 -0.055 2.410 1.00 0.00 C ATOM 167 C ARG A 33 18.738 -1.252 3.099 1.00 0.00 C ATOM 168 O ARG A 33 19.783 -1.725 2.706 1.00 0.00 O ATOM 169 CB ARG A 33 17.717 1.112 3.380 1.00 0.00 C ATOM 170 CG ARG A 33 18.980 1.760 4.005 1.00 0.00 C ATOM 171 CD ARG A 33 19.878 2.389 2.913 1.00 0.00 C ATOM 172 NE ARG A 33 20.949 3.200 3.596 1.00 0.00 N ATOM 173 CZ ARG A 33 21.120 4.492 3.431 1.00 0.00 C ATOM 174 NH1 ARG A 33 20.328 5.164 2.644 1.00 0.00 N ATOM 175 NH2 ARG A 33 22.091 5.073 4.072 1.00 0.00 N ATOM 0 H ARG A 33 16.086 -0.748 2.669 1.00 0.00 H new ATOM 0 HA ARG A 33 18.725 0.383 1.654 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.151 1.871 2.840 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.072 0.738 4.175 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.683 2.525 4.722 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.544 1.008 4.556 1.00 0.00 H new ATOM 0 HD2 ARG A 33 20.326 1.611 2.294 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.286 3.021 2.251 1.00 0.00 H new ATOM 0 HE ARG A 33 21.584 2.713 4.229 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.572 4.687 2.153 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.464 6.167 2.519 1.00 0.00 H new ATOM 0 HH21 ARG A 33 22.697 4.527 4.684 1.00 0.00 H new ATOM 0 HH22 ARG A 33 22.247 6.075 3.962 1.00 0.00 H new ATOM 189 N GLN A 34 18.075 -1.691 4.126 1.00 0.00 N ATOM 190 CA GLN A 34 18.508 -2.860 4.958 1.00 0.00 C ATOM 191 C GLN A 34 19.279 -3.936 4.173 1.00 0.00 C ATOM 192 O GLN A 34 20.326 -4.392 4.581 1.00 0.00 O ATOM 193 CB GLN A 34 17.254 -3.521 5.613 1.00 0.00 C ATOM 194 CG GLN A 34 16.715 -2.711 6.829 1.00 0.00 C ATOM 195 CD GLN A 34 16.290 -1.317 6.394 1.00 0.00 C ATOM 196 OE1 GLN A 34 17.107 -0.453 6.165 1.00 0.00 O ATOM 197 NE2 GLN A 34 15.035 -1.032 6.242 1.00 0.00 N ATOM 0 H GLN A 34 17.203 -1.268 4.444 1.00 0.00 H new ATOM 0 HA GLN A 34 19.193 -2.463 5.707 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.466 -3.615 4.866 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.508 -4.530 5.937 1.00 0.00 H new ATOM 0 HG2 GLN A 34 15.868 -3.233 7.275 1.00 0.00 H new ATOM 0 HG3 GLN A 34 17.486 -2.640 7.596 1.00 0.00 H new ATOM 0 HE21 GLN A 34 14.325 -1.740 6.428 1.00 0.00 H new ATOM 0 HE22 GLN A 34 14.757 -0.099 5.937 1.00 0.00 H new ATOM 206 N ARG A 35 18.742 -4.319 3.043 1.00 0.00 N ATOM 207 CA ARG A 35 19.410 -5.372 2.213 1.00 0.00 C ATOM 208 C ARG A 35 20.403 -4.792 1.182 1.00 0.00 C ATOM 209 O ARG A 35 20.577 -5.330 0.103 1.00 0.00 O ATOM 210 CB ARG A 35 18.308 -6.181 1.483 1.00 0.00 C ATOM 211 CG ARG A 35 18.863 -7.573 1.076 1.00 0.00 C ATOM 212 CD ARG A 35 17.997 -8.164 -0.046 1.00 0.00 C ATOM 213 NE ARG A 35 18.414 -9.595 -0.262 1.00 0.00 N ATOM 214 CZ ARG A 35 19.320 -9.960 -1.135 1.00 0.00 C ATOM 215 NH1 ARG A 35 19.948 -9.064 -1.842 1.00 0.00 N ATOM 216 NH2 ARG A 35 19.576 -11.232 -1.260 1.00 0.00 N ATOM 0 H ARG A 35 17.872 -3.951 2.658 1.00 0.00 H new ATOM 0 HA ARG A 35 19.996 -6.006 2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.441 -6.300 2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 35 17.972 -5.640 0.598 1.00 0.00 H new ATOM 0 HG2 ARG A 35 19.896 -7.480 0.741 1.00 0.00 H new ATOM 0 HG3 ARG A 35 18.866 -8.241 1.937 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.942 -8.112 0.222 1.00 0.00 H new ATOM 0 HD3 ARG A 35 18.121 -7.590 -0.964 1.00 0.00 H new ATOM 0 HE ARG A 35 17.967 -10.318 0.301 1.00 0.00 H new ATOM 0 HH11 ARG A 35 19.735 -8.074 -1.717 1.00 0.00 H new ATOM 0 HH12 ARG A 35 20.653 -9.352 -2.521 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.076 -11.912 -0.687 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.276 -11.548 -1.931 1.00 0.00 H new ATOM 230 N TYR A 36 21.031 -3.710 1.550 1.00 0.00 N ATOM 231 CA TYR A 36 22.024 -3.031 0.673 1.00 0.00 C ATOM 232 C TYR A 36 23.352 -3.179 1.429 1.00 0.00 C ATOM 233 O TYR A 36 24.016 -2.238 1.808 1.00 0.00 O ATOM 234 CB TYR A 36 21.579 -1.542 0.496 1.00 0.00 C ATOM 235 CG TYR A 36 22.371 -0.821 -0.621 1.00 0.00 C ATOM 236 CD1 TYR A 36 23.653 -0.340 -0.414 1.00 0.00 C ATOM 237 CD2 TYR A 36 21.797 -0.642 -1.870 1.00 0.00 C ATOM 238 CE1 TYR A 36 24.339 0.302 -1.421 1.00 0.00 C ATOM 239 CE2 TYR A 36 22.491 0.002 -2.875 1.00 0.00 C ATOM 240 CZ TYR A 36 23.765 0.478 -2.658 1.00 0.00 C ATOM 241 OH TYR A 36 24.452 1.123 -3.663 1.00 0.00 O ATOM 0 H TYR A 36 20.891 -3.255 2.452 1.00 0.00 H new ATOM 0 HA TYR A 36 22.114 -3.445 -0.331 1.00 0.00 H new ATOM 0 HB2 TYR A 36 20.515 -1.508 0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.716 -1.010 1.437 1.00 0.00 H new ATOM 0 HD1 TYR A 36 24.121 -0.470 0.550 1.00 0.00 H new ATOM 0 HD2 TYR A 36 20.799 -1.009 -2.059 1.00 0.00 H new ATOM 0 HE1 TYR A 36 25.337 0.671 -1.237 1.00 0.00 H new ATOM 0 HE2 TYR A 36 22.029 0.134 -3.842 1.00 0.00 H new ATOM 0 HH TYR A 36 23.896 1.157 -4.469 1.00 0.00 H new HETATM 251 N NH2 A 37 23.778 -4.378 1.680 1.00 0.00 N TER 254 NH2 A 37