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= 0.871 K(o=0.87,f=-4.2!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.57 (180deg=-0.57) USER MOD Single : A 29 ASN : amide:sc= -0.116 K(o=-0.12,f=-11!) USER MOD Single : A 34 GLN : amide:sc= -0.844 X(o=-0.84,f=-1.3) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 2.430 3.647 -2.850 1.00 0.00 C HETATM 2 O ACE A 23 3.267 4.496 -2.608 1.00 0.00 O HETATM 3 CH3 ACE A 23 1.383 3.878 -3.937 1.00 0.00 C HETATM 0 H1 ACE A 23 1.475 3.106 -4.701 1.00 0.00 H new HETATM 0 H2 ACE A 23 0.387 3.836 -3.497 1.00 0.00 H new HETATM 0 H3 ACE A 23 1.539 4.857 -4.390 1.00 0.00 H new ATOM 7 N ALA A 24 2.398 2.504 -2.215 1.00 0.00 N ATOM 8 CA ALA A 24 3.394 2.220 -1.135 1.00 0.00 C ATOM 9 C ALA A 24 4.709 1.719 -1.754 1.00 0.00 C ATOM 10 O ALA A 24 5.308 0.757 -1.315 1.00 0.00 O ATOM 11 CB ALA A 24 2.792 1.156 -0.195 1.00 0.00 C ATOM 0 H ALA A 24 1.728 1.756 -2.396 1.00 0.00 H new ATOM 0 HA ALA A 24 3.614 3.126 -0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.501 0.932 0.602 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.867 1.535 0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.582 0.248 -0.760 1.00 0.00 H new ATOM 17 N ARG A 25 5.125 2.411 -2.779 1.00 0.00 N ATOM 18 CA ARG A 25 6.392 2.045 -3.486 1.00 0.00 C ATOM 19 C ARG A 25 7.450 3.015 -2.974 1.00 0.00 C ATOM 20 O ARG A 25 8.557 2.650 -2.627 1.00 0.00 O ATOM 21 CB ARG A 25 6.229 2.212 -5.021 1.00 0.00 C ATOM 22 CG ARG A 25 7.440 1.543 -5.726 1.00 0.00 C ATOM 23 CD ARG A 25 7.245 0.010 -5.719 1.00 0.00 C ATOM 24 NE ARG A 25 8.598 -0.638 -5.715 1.00 0.00 N ATOM 25 CZ ARG A 25 9.070 -1.404 -6.670 1.00 0.00 C ATOM 26 NH1 ARG A 25 8.375 -1.629 -7.751 1.00 0.00 N ATOM 27 NH2 ARG A 25 10.255 -1.920 -6.503 1.00 0.00 N ATOM 0 H ARG A 25 4.639 3.222 -3.162 1.00 0.00 H new ATOM 0 HA ARG A 25 6.663 1.006 -3.297 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.298 1.754 -5.354 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.176 3.269 -5.283 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.527 1.906 -6.750 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.366 1.807 -5.215 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.675 -0.296 -4.842 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.676 -0.304 -6.594 1.00 0.00 H new ATOM 0 HE ARG A 25 9.198 -0.470 -4.907 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.453 -1.207 -7.861 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.754 -2.227 -8.486 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.782 -1.723 -5.652 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.656 -2.521 -7.223 1.00 0.00 H new ATOM 41 N HIS A 26 7.055 4.260 -2.937 1.00 0.00 N ATOM 42 CA HIS A 26 7.976 5.341 -2.460 1.00 0.00 C ATOM 43 C HIS A 26 8.454 5.076 -1.018 1.00 0.00 C ATOM 44 O HIS A 26 9.348 5.726 -0.507 1.00 0.00 O ATOM 45 CB HIS A 26 7.207 6.680 -2.565 1.00 0.00 C ATOM 46 CG HIS A 26 8.190 7.856 -2.629 1.00 0.00 C ATOM 47 ND1 HIS A 26 9.141 8.026 -1.762 1.00 0.00 N ATOM 48 CD2 HIS A 26 8.216 8.861 -3.564 1.00 0.00 C ATOM 49 CE1 HIS A 26 9.704 9.122 -2.201 1.00 0.00 C ATOM 50 NE2 HIS A 26 9.199 9.673 -3.276 1.00 0.00 N ATOM 0 H HIS A 26 6.128 4.580 -3.218 1.00 0.00 H new ATOM 0 HA HIS A 26 8.875 5.373 -3.075 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.576 6.676 -3.454 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.546 6.796 -1.706 1.00 0.00 H new ATOM 0 HD1 HIS A 26 9.385 7.456 -0.952 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.538 8.964 -4.398 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.554 9.556 -1.696 1.00 0.00 H new ATOM 58 N TYR A 27 7.827 4.111 -0.407 1.00 0.00 N ATOM 59 CA TYR A 27 8.150 3.706 0.994 1.00 0.00 C ATOM 60 C TYR A 27 8.792 2.311 1.012 1.00 0.00 C ATOM 61 O TYR A 27 8.822 1.640 2.022 1.00 0.00 O ATOM 62 CB TYR A 27 6.838 3.721 1.795 1.00 0.00 C ATOM 63 CG TYR A 27 6.935 4.757 2.927 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.274 6.069 2.649 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.687 4.397 4.236 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.366 6.999 3.661 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.779 5.330 5.247 1.00 0.00 C ATOM 68 CZ TYR A 27 7.119 6.635 4.965 1.00 0.00 C ATOM 69 OH TYR A 27 7.211 7.563 5.978 1.00 0.00 O ATOM 0 H TYR A 27 7.078 3.567 -0.834 1.00 0.00 H new ATOM 0 HA TYR A 27 8.867 4.396 1.440 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.002 3.963 1.138 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.642 2.732 2.210 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.468 6.367 1.629 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.419 3.377 4.470 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.633 8.019 3.430 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.583 5.036 6.267 1.00 0.00 H new ATOM 0 HH TYR A 27 7.003 7.134 6.834 1.00 0.00 H new ATOM 79 N LYS A 28 9.298 1.931 -0.128 1.00 0.00 N ATOM 80 CA LYS A 28 9.966 0.600 -0.281 1.00 0.00 C ATOM 81 C LYS A 28 11.430 0.760 0.139 1.00 0.00 C ATOM 82 O LYS A 28 11.893 0.072 1.029 1.00 0.00 O ATOM 83 CB LYS A 28 9.854 0.163 -1.760 1.00 0.00 C ATOM 84 CG LYS A 28 10.691 -1.112 -2.050 1.00 0.00 C ATOM 85 CD LYS A 28 10.709 -1.325 -3.570 1.00 0.00 C ATOM 86 CE LYS A 28 11.741 -2.394 -4.033 1.00 0.00 C ATOM 87 NZ LYS A 28 12.729 -2.609 -2.932 1.00 0.00 N ATOM 0 H LYS A 28 9.278 2.495 -0.978 1.00 0.00 H new ATOM 0 HA LYS A 28 9.497 -0.162 0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.809 -0.025 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.192 0.974 -2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.706 -0.998 -1.668 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.257 -1.977 -1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.714 -1.625 -3.899 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.934 -0.377 -4.059 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.235 -3.329 -4.276 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.249 -2.062 -4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.427 -3.322 -3.226 1.00 0.00 H new ATOM 99 N ASN A 29 12.119 1.657 -0.527 1.00 0.00 N ATOM 100 CA ASN A 29 13.575 1.947 -0.236 1.00 0.00 C ATOM 101 C ASN A 29 13.866 1.781 1.273 1.00 0.00 C ATOM 102 O ASN A 29 14.725 1.032 1.691 1.00 0.00 O ATOM 103 CB ASN A 29 13.877 3.396 -0.725 1.00 0.00 C ATOM 104 CG ASN A 29 15.346 3.768 -0.470 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.792 3.831 0.657 1.00 0.00 O ATOM 106 ND2 ASN A 29 16.160 4.032 -1.450 1.00 0.00 N ATOM 0 H ASN A 29 11.728 2.219 -1.283 1.00 0.00 H new ATOM 0 HA ASN A 29 14.222 1.244 -0.760 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.657 3.478 -1.789 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.225 4.101 -0.210 1.00 0.00 H new ATOM 0 HD21 ASN A 29 17.130 4.280 -1.255 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.828 3.991 -2.414 1.00 0.00 H new ATOM 113 N LEU A 30 13.098 2.520 2.031 1.00 0.00 N ATOM 114 CA LEU A 30 13.164 2.545 3.530 1.00 0.00 C ATOM 115 C LEU A 30 13.521 1.168 4.117 1.00 0.00 C ATOM 116 O LEU A 30 14.304 1.021 5.039 1.00 0.00 O ATOM 117 CB LEU A 30 11.795 3.006 4.068 1.00 0.00 C ATOM 118 CG LEU A 30 11.502 4.528 3.853 1.00 0.00 C ATOM 119 CD1 LEU A 30 12.403 5.394 4.760 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.682 4.993 2.387 1.00 0.00 C ATOM 0 H LEU A 30 12.386 3.144 1.650 1.00 0.00 H new ATOM 0 HA LEU A 30 13.952 3.235 3.832 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.012 2.424 3.582 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.742 2.784 5.134 1.00 0.00 H new ATOM 0 HG LEU A 30 10.452 4.660 4.116 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.181 6.448 4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.215 5.145 5.804 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.450 5.201 4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.462 6.058 2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.709 4.812 2.071 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.001 4.437 1.743 1.00 0.00 H new ATOM 132 N ILE A 31 12.896 0.193 3.522 1.00 0.00 N ATOM 133 CA ILE A 31 13.104 -1.217 3.943 1.00 0.00 C ATOM 134 C ILE A 31 14.178 -1.822 3.056 1.00 0.00 C ATOM 135 O ILE A 31 15.187 -2.344 3.486 1.00 0.00 O ATOM 136 CB ILE A 31 11.771 -2.004 3.783 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.636 -1.268 4.557 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.968 -3.431 4.362 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.287 -2.001 4.382 1.00 0.00 C ATOM 0 H ILE A 31 12.240 0.316 2.750 1.00 0.00 H new ATOM 0 HA ILE A 31 13.415 -1.265 4.987 1.00 0.00 H new ATOM 0 HB ILE A 31 11.495 -2.068 2.731 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.889 -1.211 5.616 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.548 -0.244 4.195 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.042 -3.997 4.258 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.766 -3.937 3.819 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.234 -3.362 5.417 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.510 -1.469 4.931 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.026 -2.035 3.324 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.372 -3.017 4.767 1.00 0.00 H new ATOM 151 N GLU A 32 13.911 -1.702 1.797 1.00 0.00 N ATOM 152 CA GLU A 32 14.817 -2.233 0.733 1.00 0.00 C ATOM 153 C GLU A 32 16.229 -1.659 0.716 1.00 0.00 C ATOM 154 O GLU A 32 17.041 -2.077 -0.082 1.00 0.00 O ATOM 155 CB GLU A 32 14.113 -1.986 -0.597 1.00 0.00 C ATOM 156 CG GLU A 32 14.849 -2.632 -1.804 1.00 0.00 C ATOM 157 CD GLU A 32 14.011 -2.342 -3.048 1.00 0.00 C ATOM 158 OE1 GLU A 32 14.537 -1.904 -4.054 1.00 0.00 O ATOM 0 H GLU A 32 13.074 -1.242 1.439 1.00 0.00 H new ATOM 0 HA GLU A 32 14.984 -3.291 0.936 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.099 -2.381 -0.544 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.028 -0.912 -0.763 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.852 -2.218 -1.910 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.961 -3.706 -1.657 1.00 0.00 H new ATOM 165 N ARG A 33 16.480 -0.736 1.587 1.00 0.00 N ATOM 166 CA ARG A 33 17.821 -0.078 1.694 1.00 0.00 C ATOM 167 C ARG A 33 18.618 -0.855 2.742 1.00 0.00 C ATOM 168 O ARG A 33 19.827 -0.797 2.806 1.00 0.00 O ATOM 169 CB ARG A 33 17.633 1.406 2.133 1.00 0.00 C ATOM 170 CG ARG A 33 18.994 2.144 2.014 1.00 0.00 C ATOM 171 CD ARG A 33 18.795 3.659 2.170 1.00 0.00 C ATOM 172 NE ARG A 33 18.463 3.999 3.603 1.00 0.00 N ATOM 173 CZ ARG A 33 17.313 4.497 3.991 1.00 0.00 C ATOM 174 NH1 ARG A 33 16.353 4.683 3.133 1.00 0.00 N ATOM 175 NH2 ARG A 33 17.151 4.791 5.253 1.00 0.00 N ATOM 0 H ARG A 33 15.793 -0.391 2.258 1.00 0.00 H new ATOM 0 HA ARG A 33 18.348 -0.083 0.740 1.00 0.00 H new ATOM 0 HB2 ARG A 33 16.885 1.892 1.507 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.268 1.452 3.159 1.00 0.00 H new ATOM 0 HG2 ARG A 33 19.681 1.780 2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.449 1.928 1.047 1.00 0.00 H new ATOM 0 HD2 ARG A 33 19.700 4.185 1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 33 17.993 3.997 1.514 1.00 0.00 H new ATOM 0 HE ARG A 33 19.176 3.831 4.313 1.00 0.00 H new ATOM 0 HH11 ARG A 33 16.492 4.441 2.152 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.461 5.071 3.441 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.910 4.632 5.915 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.265 5.179 5.577 1.00 0.00 H new ATOM 189 N GLN A 34 17.898 -1.583 3.545 1.00 0.00 N ATOM 190 CA GLN A 34 18.531 -2.395 4.617 1.00 0.00 C ATOM 191 C GLN A 34 19.223 -3.588 3.939 1.00 0.00 C ATOM 192 O GLN A 34 20.094 -4.227 4.496 1.00 0.00 O ATOM 193 CB GLN A 34 17.407 -2.811 5.565 1.00 0.00 C ATOM 194 CG GLN A 34 16.706 -1.537 6.103 1.00 0.00 C ATOM 195 CD GLN A 34 15.515 -1.941 6.967 1.00 0.00 C ATOM 196 OE1 GLN A 34 15.507 -2.980 7.594 1.00 0.00 O ATOM 197 NE2 GLN A 34 14.486 -1.151 7.039 1.00 0.00 N ATOM 0 H GLN A 34 16.881 -1.651 3.503 1.00 0.00 H new ATOM 0 HA GLN A 34 19.287 -1.861 5.193 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.689 -3.444 5.044 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.809 -3.398 6.391 1.00 0.00 H new ATOM 0 HG2 GLN A 34 17.408 -0.941 6.687 1.00 0.00 H new ATOM 0 HG3 GLN A 34 16.373 -0.914 5.273 1.00 0.00 H new ATOM 0 HE21 GLN A 34 14.479 -0.274 6.518 1.00 0.00 H new ATOM 0 HE22 GLN A 34 13.686 -1.407 7.617 1.00 0.00 H new ATOM 206 N ARG A 35 18.783 -3.888 2.750 1.00 0.00 N ATOM 207 CA ARG A 35 19.360 -5.002 1.954 1.00 0.00 C ATOM 208 C ARG A 35 20.470 -4.425 1.046 1.00 0.00 C ATOM 209 O ARG A 35 20.723 -4.940 -0.024 1.00 0.00 O ATOM 210 CB ARG A 35 18.209 -5.639 1.152 1.00 0.00 C ATOM 211 CG ARG A 35 16.983 -5.990 2.075 1.00 0.00 C ATOM 212 CD ARG A 35 17.329 -6.986 3.225 1.00 0.00 C ATOM 213 NE ARG A 35 18.126 -6.290 4.304 1.00 0.00 N ATOM 214 CZ ARG A 35 17.725 -6.101 5.535 1.00 0.00 C ATOM 215 NH1 ARG A 35 16.556 -6.512 5.945 1.00 0.00 N ATOM 216 NH2 ARG A 35 18.556 -5.482 6.322 1.00 0.00 N ATOM 0 H ARG A 35 18.024 -3.391 2.285 1.00 0.00 H new ATOM 0 HA ARG A 35 19.814 -5.773 2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.889 -4.954 0.367 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.565 -6.544 0.660 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.591 -5.070 2.509 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.189 -6.417 1.463 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.412 -7.395 3.648 1.00 0.00 H new ATOM 0 HD3 ARG A 35 17.899 -7.826 2.828 1.00 0.00 H new ATOM 0 HE ARG A 35 19.050 -5.940 4.053 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.930 -6.994 5.300 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.269 -6.351 6.910 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.462 -5.175 5.967 1.00 0.00 H new ATOM 0 HH22 ARG A 35 18.302 -5.304 7.294 1.00 0.00 H new ATOM 230 N TYR A 36 21.099 -3.371 1.501 1.00 0.00 N ATOM 231 CA TYR A 36 22.193 -2.703 0.738 1.00 0.00 C ATOM 232 C TYR A 36 23.455 -2.737 1.614 1.00 0.00 C ATOM 233 O TYR A 36 23.851 -1.760 2.215 1.00 0.00 O ATOM 234 CB TYR A 36 21.768 -1.249 0.434 1.00 0.00 C ATOM 235 CG TYR A 36 22.804 -0.551 -0.465 1.00 0.00 C ATOM 236 CD1 TYR A 36 22.859 -0.799 -1.824 1.00 0.00 C ATOM 237 CD2 TYR A 36 23.700 0.345 0.084 1.00 0.00 C ATOM 238 CE1 TYR A 36 23.795 -0.160 -2.614 1.00 0.00 C ATOM 239 CE2 TYR A 36 24.632 0.982 -0.706 1.00 0.00 C ATOM 240 CZ TYR A 36 24.686 0.735 -2.058 1.00 0.00 C ATOM 241 OH TYR A 36 25.625 1.380 -2.834 1.00 0.00 O ATOM 0 H TYR A 36 20.891 -2.934 2.399 1.00 0.00 H new ATOM 0 HA TYR A 36 22.393 -3.207 -0.208 1.00 0.00 H new ATOM 0 HB2 TYR A 36 20.794 -1.245 -0.056 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.658 -0.695 1.366 1.00 0.00 H new ATOM 0 HD1 TYR A 36 22.166 -1.497 -2.271 1.00 0.00 H new ATOM 0 HD2 TYR A 36 23.670 0.549 1.144 1.00 0.00 H new ATOM 0 HE1 TYR A 36 23.830 -0.362 -3.674 1.00 0.00 H new ATOM 0 HE2 TYR A 36 25.325 1.680 -0.260 1.00 0.00 H new ATOM 0 HH TYR A 36 26.164 1.973 -2.270 1.00 0.00 H new HETATM 251 N NH2 A 37 24.114 -3.851 1.733 1.00 0.00 N TER 254 NH2 A 37