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 (10 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= -0.142 K(o=-0.14,f=-4.2!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.5 (180deg=-0.5) USER MOD Single : A 29 ASN : amide:sc= -4.4! K(o=-4.4!,f=-1.2) USER MOD Single : A 34 GLN : amide:sc= -1.86 K(o=-1.9,f=-6.6!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AYA A 24 2.693 -1.882 1.532 1.00 0.00 N HETATM 2 CA AYA A 24 3.893 -1.577 0.683 1.00 0.00 C HETATM 3 CB AYA A 24 4.164 -0.062 0.807 1.00 0.00 C HETATM 4 C AYA A 24 5.116 -2.396 1.136 1.00 0.00 C HETATM 5 O AYA A 24 6.229 -1.900 1.156 1.00 0.00 O HETATM 6 CT AYA A 24 1.969 -2.942 1.289 1.00 0.00 C HETATM 7 OT AYA A 24 2.247 -3.722 0.402 1.00 0.00 O HETATM 8 CM AYA A 24 0.762 -3.183 2.189 1.00 0.00 C HETATM 0 HM3 AYA A 24 1.094 -3.288 3.222 1.00 0.00 H new HETATM 0 HM2 AYA A 24 0.077 -2.339 2.112 1.00 0.00 H new HETATM 0 HM1 AYA A 24 0.252 -4.094 1.877 1.00 0.00 H new HETATM 0 HB3 AYA A 24 3.294 0.493 0.456 1.00 0.00 H new HETATM 0 HB2 AYA A 24 4.358 0.189 1.850 1.00 0.00 H new HETATM 0 HB1 AYA A 24 5.032 0.203 0.203 1.00 0.00 H new HETATM 0 HA AYA A 24 3.705 -1.849 -0.356 1.00 0.00 H new HETATM 0 H AYA A 24 2.442 -1.260 2.301 1.00 0.00 H new ATOM 17 N ARG A 25 4.850 -3.635 1.472 1.00 0.00 N ATOM 18 CA ARG A 25 5.902 -4.593 1.944 1.00 0.00 C ATOM 19 C ARG A 25 7.263 -4.419 1.263 1.00 0.00 C ATOM 20 O ARG A 25 8.256 -4.174 1.918 1.00 0.00 O ATOM 21 CB ARG A 25 5.388 -6.050 1.724 1.00 0.00 C ATOM 22 CG ARG A 25 6.468 -7.061 2.224 1.00 0.00 C ATOM 23 CD ARG A 25 5.927 -8.501 2.201 1.00 0.00 C ATOM 24 NE ARG A 25 4.701 -8.530 3.070 1.00 0.00 N ATOM 25 CZ ARG A 25 4.706 -8.930 4.316 1.00 0.00 C ATOM 26 NH1 ARG A 25 5.822 -9.305 4.878 1.00 0.00 N ATOM 27 NH2 ARG A 25 3.577 -8.930 4.964 1.00 0.00 N ATOM 0 H ARG A 25 3.913 -4.036 1.437 1.00 0.00 H new ATOM 0 HA ARG A 25 6.069 -4.381 3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.453 -6.203 2.263 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.178 -6.218 0.668 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.355 -6.992 1.595 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.775 -6.800 3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.684 -8.804 1.183 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.677 -9.200 2.571 1.00 0.00 H new ATOM 0 HE ARG A 25 3.817 -8.221 2.666 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.692 -9.287 4.346 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.824 -9.617 5.849 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.722 -8.624 4.499 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.547 -9.236 5.937 1.00 0.00 H new ATOM 41 N HIS A 26 7.261 -4.549 -0.035 1.00 0.00 N ATOM 42 CA HIS A 26 8.529 -4.405 -0.810 1.00 0.00 C ATOM 43 C HIS A 26 8.520 -3.088 -1.591 1.00 0.00 C ATOM 44 O HIS A 26 8.817 -3.037 -2.772 1.00 0.00 O ATOM 45 CB HIS A 26 8.642 -5.637 -1.749 1.00 0.00 C ATOM 46 CG HIS A 26 7.395 -5.734 -2.636 1.00 0.00 C ATOM 47 ND1 HIS A 26 7.128 -4.853 -3.552 1.00 0.00 N ATOM 48 CD2 HIS A 26 6.424 -6.702 -2.606 1.00 0.00 C ATOM 49 CE1 HIS A 26 6.007 -5.319 -4.041 1.00 0.00 C ATOM 50 NE2 HIS A 26 5.531 -6.423 -3.518 1.00 0.00 N ATOM 0 H HIS A 26 6.433 -4.750 -0.596 1.00 0.00 H new ATOM 0 HA HIS A 26 9.396 -4.372 -0.150 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.534 -5.552 -2.369 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.750 -6.547 -1.158 1.00 0.00 H new ATOM 0 HD1 HIS A 26 7.652 -4.020 -3.819 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.401 -7.552 -1.940 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.493 -4.813 -4.845 1.00 0.00 H new ATOM 58 N TYR A 27 8.159 -2.052 -0.883 1.00 0.00 N ATOM 59 CA TYR A 27 8.105 -0.686 -1.485 1.00 0.00 C ATOM 60 C TYR A 27 8.729 0.365 -0.569 1.00 0.00 C ATOM 61 O TYR A 27 9.740 0.968 -0.883 1.00 0.00 O ATOM 62 CB TYR A 27 6.632 -0.333 -1.774 1.00 0.00 C ATOM 63 CG TYR A 27 6.297 -0.665 -3.229 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.848 0.094 -4.242 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.454 -1.709 -3.553 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.563 -0.187 -5.557 1.00 0.00 C ATOM 67 CE2 TYR A 27 5.171 -1.987 -4.871 1.00 0.00 C ATOM 68 CZ TYR A 27 5.721 -1.229 -5.875 1.00 0.00 C ATOM 69 OH TYR A 27 5.425 -1.523 -7.185 1.00 0.00 O ATOM 0 H TYR A 27 7.895 -2.094 0.101 1.00 0.00 H new ATOM 0 HA TYR A 27 8.684 -0.689 -2.409 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.977 -0.890 -1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.458 0.726 -1.583 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.508 0.914 -4.000 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.015 -2.310 -2.770 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.001 0.411 -6.343 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.512 -2.807 -5.117 1.00 0.00 H new ATOM 0 HH TYR A 27 4.816 -2.290 -7.219 1.00 0.00 H new ATOM 79 N LYS A 28 8.104 0.557 0.559 1.00 0.00 N ATOM 80 CA LYS A 28 8.617 1.567 1.537 1.00 0.00 C ATOM 81 C LYS A 28 10.133 1.448 1.761 1.00 0.00 C ATOM 82 O LYS A 28 10.869 2.404 1.587 1.00 0.00 O ATOM 83 CB LYS A 28 7.791 1.377 2.850 1.00 0.00 C ATOM 84 CG LYS A 28 8.197 2.441 3.898 1.00 0.00 C ATOM 85 CD LYS A 28 9.252 1.856 4.848 1.00 0.00 C ATOM 86 CE LYS A 28 10.151 2.995 5.344 1.00 0.00 C ATOM 87 NZ LYS A 28 10.948 3.480 4.172 1.00 0.00 N ATOM 0 H LYS A 28 7.261 0.061 0.849 1.00 0.00 H new ATOM 0 HA LYS A 28 8.484 2.578 1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.726 1.458 2.633 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.959 0.378 3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.594 3.325 3.398 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.322 2.761 4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.769 1.361 5.691 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.847 1.101 4.334 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.551 3.804 5.761 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.811 2.645 6.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.571 4.256 4.473 1.00 0.00 H new ATOM 99 N ASN A 29 10.583 0.277 2.120 1.00 0.00 N ATOM 100 CA ASN A 29 12.061 0.119 2.352 1.00 0.00 C ATOM 101 C ASN A 29 12.905 -0.064 1.078 1.00 0.00 C ATOM 102 O ASN A 29 14.013 -0.557 1.137 1.00 0.00 O ATOM 103 CB ASN A 29 12.327 -1.100 3.296 1.00 0.00 C ATOM 104 CG ASN A 29 12.144 -0.774 4.788 1.00 0.00 C ATOM 105 OD1 ASN A 29 12.344 -1.629 5.626 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.775 0.403 5.207 1.00 0.00 N ATOM 0 H ASN A 29 10.017 -0.559 2.261 1.00 0.00 H new ATOM 0 HA ASN A 29 12.375 1.061 2.802 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.653 -1.913 3.025 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.343 -1.460 3.133 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.665 0.577 6.206 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.597 1.150 4.536 1.00 0.00 H new ATOM 113 N LEU A 30 12.389 0.340 -0.051 1.00 0.00 N ATOM 114 CA LEU A 30 13.152 0.205 -1.336 1.00 0.00 C ATOM 115 C LEU A 30 13.707 1.604 -1.584 1.00 0.00 C ATOM 116 O LEU A 30 14.898 1.799 -1.695 1.00 0.00 O ATOM 117 CB LEU A 30 12.159 -0.281 -2.451 1.00 0.00 C ATOM 118 CG LEU A 30 12.324 0.467 -3.804 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.727 0.256 -4.406 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.280 -0.062 -4.788 1.00 0.00 C ATOM 0 H LEU A 30 11.465 0.762 -0.144 1.00 0.00 H new ATOM 0 HA LEU A 30 13.963 -0.523 -1.319 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.306 -1.348 -2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.137 -0.151 -2.096 1.00 0.00 H new ATOM 0 HG LEU A 30 12.190 1.533 -3.623 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.802 0.795 -5.351 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.480 0.631 -3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.892 -0.807 -4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.385 0.455 -5.742 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.429 -1.132 -4.936 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.281 0.113 -4.388 1.00 0.00 H new ATOM 132 N LEU A 31 12.836 2.576 -1.658 1.00 0.00 N ATOM 133 CA LEU A 31 13.346 3.971 -1.895 1.00 0.00 C ATOM 134 C LEU A 31 14.303 4.319 -0.731 1.00 0.00 C ATOM 135 O LEU A 31 15.083 5.247 -0.780 1.00 0.00 O ATOM 136 CB LEU A 31 12.120 4.923 -1.977 1.00 0.00 C ATOM 137 CG LEU A 31 11.182 4.779 -0.748 1.00 0.00 C ATOM 138 CD1 LEU A 31 11.460 5.923 0.260 1.00 0.00 C ATOM 139 CD2 LEU A 31 9.716 4.847 -1.212 1.00 0.00 C ATOM 0 H LEU A 31 11.825 2.478 -1.569 1.00 0.00 H new ATOM 0 HA LEU A 31 13.900 4.069 -2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 31 12.467 5.954 -2.048 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.559 4.712 -2.887 1.00 0.00 H new ATOM 0 HG LEU A 31 11.367 3.820 -0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.800 5.818 1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.498 5.873 0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.279 6.884 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.056 4.746 -0.350 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.533 5.805 -1.699 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.519 4.038 -1.916 1.00 0.00 H new ATOM 151 N GLU A 32 14.192 3.524 0.304 1.00 0.00 N ATOM 152 CA GLU A 32 15.036 3.690 1.522 1.00 0.00 C ATOM 153 C GLU A 32 16.185 2.642 1.451 1.00 0.00 C ATOM 154 O GLU A 32 16.681 2.250 2.487 1.00 0.00 O ATOM 155 CB GLU A 32 14.212 3.404 2.801 1.00 0.00 C ATOM 156 CG GLU A 32 12.908 4.246 2.969 1.00 0.00 C ATOM 157 CD GLU A 32 12.226 3.761 4.256 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.881 3.662 5.278 1.00 0.00 O ATOM 0 H GLU A 32 13.533 2.747 0.354 1.00 0.00 H new ATOM 0 HA GLU A 32 15.415 4.711 1.560 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.944 2.348 2.810 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.849 3.578 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.140 5.309 3.032 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.250 4.114 2.110 1.00 0.00 H new ATOM 165 N ARG A 33 16.597 2.212 0.282 1.00 0.00 N ATOM 166 CA ARG A 33 17.708 1.192 0.213 1.00 0.00 C ATOM 167 C ARG A 33 19.068 1.828 -0.108 1.00 0.00 C ATOM 168 O ARG A 33 20.066 1.491 0.500 1.00 0.00 O ATOM 169 CB ARG A 33 17.314 0.091 -0.869 1.00 0.00 C ATOM 170 CG ARG A 33 17.233 0.596 -2.352 1.00 0.00 C ATOM 171 CD ARG A 33 18.387 0.072 -3.252 1.00 0.00 C ATOM 172 NE ARG A 33 18.183 -1.405 -3.489 1.00 0.00 N ATOM 173 CZ ARG A 33 19.085 -2.333 -3.297 1.00 0.00 C ATOM 174 NH1 ARG A 33 20.279 -2.013 -2.889 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.750 -3.570 -3.533 1.00 0.00 N ATOM 0 H ARG A 33 16.223 2.514 -0.618 1.00 0.00 H new ATOM 0 HA ARG A 33 17.821 0.728 1.193 1.00 0.00 H new ATOM 0 HB2 ARG A 33 18.042 -0.718 -0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.348 -0.332 -0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.280 0.286 -2.781 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.246 1.686 -2.357 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.400 0.609 -4.201 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.350 0.248 -2.773 1.00 0.00 H new ATOM 0 HE ARG A 33 17.268 -1.704 -3.826 1.00 0.00 H new ATOM 0 HH11 ARG A 33 20.514 -1.035 -2.718 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.979 -2.740 -2.741 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.808 -3.790 -3.857 1.00 0.00 H new ATOM 0 HH22 ARG A 33 19.429 -4.318 -3.393 1.00 0.00 H new ATOM 189 N GLN A 34 19.085 2.724 -1.059 1.00 0.00 N ATOM 190 CA GLN A 34 20.349 3.423 -1.467 1.00 0.00 C ATOM 191 C GLN A 34 21.220 3.845 -0.268 1.00 0.00 C ATOM 192 O GLN A 34 22.424 3.693 -0.293 1.00 0.00 O ATOM 193 CB GLN A 34 20.002 4.689 -2.305 1.00 0.00 C ATOM 194 CG GLN A 34 19.159 4.373 -3.583 1.00 0.00 C ATOM 195 CD GLN A 34 19.867 3.366 -4.503 1.00 0.00 C ATOM 196 OE1 GLN A 34 19.982 2.201 -4.184 1.00 0.00 O ATOM 197 NE2 GLN A 34 20.357 3.750 -5.643 1.00 0.00 N ATOM 0 H GLN A 34 18.259 3.010 -1.585 1.00 0.00 H new ATOM 0 HA GLN A 34 20.924 2.708 -2.056 1.00 0.00 H new ATOM 0 HB2 GLN A 34 19.451 5.391 -1.679 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.926 5.185 -2.601 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.188 3.975 -3.288 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.972 5.296 -4.131 1.00 0.00 H new ATOM 0 HE21 GLN A 34 20.272 4.724 -5.932 1.00 0.00 H new ATOM 0 HE22 GLN A 34 20.826 3.077 -6.249 1.00 0.00 H new ATOM 206 N ARG A 35 20.576 4.367 0.747 1.00 0.00 N ATOM 207 CA ARG A 35 21.301 4.822 1.969 1.00 0.00 C ATOM 208 C ARG A 35 20.907 3.963 3.181 1.00 0.00 C ATOM 209 O ARG A 35 20.573 4.473 4.234 1.00 0.00 O ATOM 210 CB ARG A 35 20.950 6.318 2.223 1.00 0.00 C ATOM 211 CG ARG A 35 21.258 7.154 0.953 1.00 0.00 C ATOM 212 CD ARG A 35 20.963 8.655 1.196 1.00 0.00 C ATOM 213 NE ARG A 35 21.821 9.121 2.342 1.00 0.00 N ATOM 214 CZ ARG A 35 21.419 9.953 3.274 1.00 0.00 C ATOM 215 NH1 ARG A 35 20.218 10.460 3.237 1.00 0.00 N ATOM 216 NH2 ARG A 35 22.260 10.259 4.222 1.00 0.00 N ATOM 0 H ARG A 35 19.565 4.498 0.779 1.00 0.00 H new ATOM 0 HA ARG A 35 22.376 4.715 1.822 1.00 0.00 H new ATOM 0 HB2 ARG A 35 19.897 6.414 2.486 1.00 0.00 H new ATOM 0 HB3 ARG A 35 21.525 6.698 3.068 1.00 0.00 H new ATOM 0 HG2 ARG A 35 22.303 7.025 0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.657 6.791 0.119 1.00 0.00 H new ATOM 0 HD2 ARG A 35 21.178 9.235 0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 35 19.908 8.803 1.426 1.00 0.00 H new ATOM 0 HE ARG A 35 22.776 8.767 2.398 1.00 0.00 H new ATOM 0 HH11 ARG A 35 19.582 10.211 2.479 1.00 0.00 H new ATOM 0 HH12 ARG A 35 19.914 11.106 3.966 1.00 0.00 H new ATOM 0 HH21 ARG A 35 23.197 9.855 4.223 1.00 0.00 H new ATOM 0 HH22 ARG A 35 21.981 10.903 4.963 1.00 0.00 H new ATOM 230 N TYR A 36 20.964 2.670 3.008 1.00 0.00 N ATOM 231 CA TYR A 36 20.594 1.755 4.137 1.00 0.00 C ATOM 232 C TYR A 36 21.869 1.508 4.960 1.00 0.00 C ATOM 233 O TYR A 36 22.349 0.406 5.130 1.00 0.00 O ATOM 234 CB TYR A 36 20.056 0.439 3.541 1.00 0.00 C ATOM 235 CG TYR A 36 19.127 -0.278 4.538 1.00 0.00 C ATOM 236 CD1 TYR A 36 17.836 0.178 4.735 1.00 0.00 C ATOM 237 CD2 TYR A 36 19.550 -1.384 5.247 1.00 0.00 C ATOM 238 CE1 TYR A 36 16.986 -0.457 5.613 1.00 0.00 C ATOM 239 CE2 TYR A 36 18.696 -2.022 6.131 1.00 0.00 C ATOM 240 CZ TYR A 36 17.409 -1.562 6.319 1.00 0.00 C ATOM 241 OH TYR A 36 16.551 -2.200 7.190 1.00 0.00 O ATOM 0 H TYR A 36 21.247 2.207 2.144 1.00 0.00 H new ATOM 0 HA TYR A 36 19.823 2.183 4.778 1.00 0.00 H new ATOM 0 HB2 TYR A 36 19.514 0.648 2.619 1.00 0.00 H new ATOM 0 HB3 TYR A 36 20.889 -0.214 3.280 1.00 0.00 H new ATOM 0 HD1 TYR A 36 17.489 1.045 4.192 1.00 0.00 H new ATOM 0 HD2 TYR A 36 20.555 -1.755 5.111 1.00 0.00 H new ATOM 0 HE1 TYR A 36 15.981 -0.086 5.749 1.00 0.00 H new ATOM 0 HE2 TYR A 36 19.040 -2.887 6.678 1.00 0.00 H new ATOM 0 HH TYR A 36 17.010 -2.960 7.604 1.00 0.00 H new HETATM 251 N NH2 A 37 22.455 2.537 5.492 1.00 0.00 N TER 254 NH2 A 37