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= 0.355 K(o=0.35,f=-4.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.13 (180deg=-0.13) USER MOD Single : A 29 ASN : amide:sc= -1.26 K(o=-1.3,f=-0.083) USER MOD Single : A 34 GLN : amide:sc= 1 K(o=1,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0127 USER MOD ----------------------------------------------------------------- HETATM 1 N AYA A 24 2.178 -3.402 -0.011 1.00 0.00 N HETATM 2 CA AYA A 24 3.308 -2.427 0.140 1.00 0.00 C HETATM 3 CB AYA A 24 2.724 -1.021 0.442 1.00 0.00 C HETATM 4 C AYA A 24 4.227 -2.885 1.284 1.00 0.00 C HETATM 5 O AYA A 24 4.338 -2.244 2.310 1.00 0.00 O HETATM 6 CT AYA A 24 2.371 -4.535 -0.636 1.00 0.00 C HETATM 7 OT AYA A 24 3.446 -4.855 -1.100 1.00 0.00 O HETATM 8 CM AYA A 24 1.170 -5.468 -0.752 1.00 0.00 C HETATM 0 HM3 AYA A 24 0.820 -5.737 0.245 1.00 0.00 H new HETATM 0 HM2 AYA A 24 0.369 -4.965 -1.294 1.00 0.00 H new HETATM 0 HM1 AYA A 24 1.461 -6.370 -1.290 1.00 0.00 H new HETATM 0 HB3 AYA A 24 2.078 -0.711 -0.380 1.00 0.00 H new HETATM 0 HB2 AYA A 24 2.145 -1.058 1.365 1.00 0.00 H new HETATM 0 HB1 AYA A 24 3.538 -0.305 0.553 1.00 0.00 H new HETATM 0 HA AYA A 24 3.891 -2.381 -0.780 1.00 0.00 H new HETATM 0 H AYA A 24 1.259 -3.182 0.374 1.00 0.00 H new ATOM 17 N ARG A 25 4.870 -4.001 1.065 1.00 0.00 N ATOM 18 CA ARG A 25 5.797 -4.557 2.100 1.00 0.00 C ATOM 19 C ARG A 25 7.241 -4.102 1.835 1.00 0.00 C ATOM 20 O ARG A 25 7.926 -3.669 2.739 1.00 0.00 O ATOM 21 CB ARG A 25 5.715 -6.112 2.076 1.00 0.00 C ATOM 22 CG ARG A 25 4.294 -6.589 2.501 1.00 0.00 C ATOM 23 CD ARG A 25 4.285 -8.141 2.618 1.00 0.00 C ATOM 24 NE ARG A 25 2.952 -8.571 3.176 1.00 0.00 N ATOM 25 CZ ARG A 25 2.227 -9.559 2.702 1.00 0.00 C ATOM 26 NH1 ARG A 25 2.643 -10.262 1.687 1.00 0.00 N ATOM 27 NH2 ARG A 25 1.087 -9.816 3.282 1.00 0.00 N ATOM 0 H ARG A 25 4.794 -4.555 0.212 1.00 0.00 H new ATOM 0 HA ARG A 25 5.499 -4.188 3.081 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.944 -6.479 1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.463 -6.532 2.749 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.017 -6.139 3.455 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.555 -6.264 1.769 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.451 -8.595 1.641 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.094 -8.477 3.267 1.00 0.00 H new ATOM 0 HE ARG A 25 2.587 -8.058 3.979 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.540 -10.048 1.252 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.071 -11.027 1.328 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.783 -9.257 4.079 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.500 -10.576 2.939 1.00 0.00 H new ATOM 41 N HIS A 26 7.685 -4.201 0.610 1.00 0.00 N ATOM 42 CA HIS A 26 9.086 -3.778 0.273 1.00 0.00 C ATOM 43 C HIS A 26 9.051 -2.611 -0.737 1.00 0.00 C ATOM 44 O HIS A 26 9.500 -2.727 -1.862 1.00 0.00 O ATOM 45 CB HIS A 26 9.807 -5.032 -0.289 1.00 0.00 C ATOM 46 CG HIS A 26 11.300 -4.746 -0.453 1.00 0.00 C ATOM 47 ND1 HIS A 26 11.730 -3.890 -1.325 1.00 0.00 N ATOM 48 CD2 HIS A 26 12.350 -5.297 0.234 1.00 0.00 C ATOM 49 CE1 HIS A 26 13.023 -3.950 -1.137 1.00 0.00 C ATOM 50 NE2 HIS A 26 13.460 -4.773 -0.216 1.00 0.00 N ATOM 0 H HIS A 26 7.141 -4.556 -0.176 1.00 0.00 H new ATOM 0 HA HIS A 26 9.627 -3.410 1.145 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.662 -5.877 0.384 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.374 -5.311 -1.250 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.200 -3.320 -1.984 1.00 0.00 H new ATOM 0 HD2 HIS A 26 12.273 -6.039 1.015 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.703 -3.345 -1.718 1.00 0.00 H new ATOM 58 N TYR A 27 8.501 -1.512 -0.296 1.00 0.00 N ATOM 59 CA TYR A 27 8.399 -0.296 -1.172 1.00 0.00 C ATOM 60 C TYR A 27 9.223 0.793 -0.472 1.00 0.00 C ATOM 61 O TYR A 27 10.203 1.301 -0.983 1.00 0.00 O ATOM 62 CB TYR A 27 6.901 0.099 -1.293 1.00 0.00 C ATOM 63 CG TYR A 27 6.675 0.975 -2.540 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.766 0.414 -3.801 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.373 2.321 -2.430 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.560 1.183 -4.929 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.167 3.087 -3.562 1.00 0.00 C ATOM 68 CZ TYR A 27 6.259 2.522 -4.816 1.00 0.00 C ATOM 69 OH TYR A 27 6.047 3.288 -5.943 1.00 0.00 O ATOM 0 H TYR A 27 8.113 -1.398 0.640 1.00 0.00 H new ATOM 0 HA TYR A 27 8.776 -0.458 -2.182 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.286 -0.799 -1.355 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.588 0.639 -0.400 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.000 -0.635 -3.904 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.298 2.776 -1.453 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.635 0.731 -5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.932 4.137 -3.463 1.00 0.00 H new ATOM 0 HH TYR A 27 5.845 4.210 -5.679 1.00 0.00 H new ATOM 79 N LYS A 28 8.785 1.121 0.714 1.00 0.00 N ATOM 80 CA LYS A 28 9.479 2.159 1.533 1.00 0.00 C ATOM 81 C LYS A 28 10.948 1.735 1.646 1.00 0.00 C ATOM 82 O LYS A 28 11.879 2.485 1.421 1.00 0.00 O ATOM 83 CB LYS A 28 8.846 2.224 2.944 1.00 0.00 C ATOM 84 CG LYS A 28 9.427 3.437 3.694 1.00 0.00 C ATOM 85 CD LYS A 28 8.753 4.724 3.182 1.00 0.00 C ATOM 86 CE LYS A 28 9.598 5.923 3.583 1.00 0.00 C ATOM 87 NZ LYS A 28 10.858 5.865 2.784 1.00 0.00 N ATOM 0 H LYS A 28 7.964 0.708 1.157 1.00 0.00 H new ATOM 0 HA LYS A 28 9.390 3.142 1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.762 2.311 2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.054 1.306 3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.263 3.329 4.766 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.505 3.492 3.541 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.645 4.686 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.750 4.815 3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.063 6.852 3.389 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.818 5.898 4.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.464 6.673 3.032 1.00 0.00 H new ATOM 99 N ASN A 29 11.103 0.484 1.995 1.00 0.00 N ATOM 100 CA ASN A 29 12.470 -0.096 2.158 1.00 0.00 C ATOM 101 C ASN A 29 13.252 -0.215 0.873 1.00 0.00 C ATOM 102 O ASN A 29 14.374 -0.662 0.881 1.00 0.00 O ATOM 103 CB ASN A 29 12.364 -1.492 2.809 1.00 0.00 C ATOM 104 CG ASN A 29 11.741 -1.417 4.203 1.00 0.00 C ATOM 105 OD1 ASN A 29 11.577 -2.417 4.862 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.365 -0.286 4.726 1.00 0.00 N ATOM 0 H ASN A 29 10.337 -0.165 2.175 1.00 0.00 H new ATOM 0 HA ASN A 29 13.017 0.603 2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.763 -2.145 2.176 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.356 -1.939 2.877 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.950 -0.268 5.658 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.485 0.582 4.204 1.00 0.00 H new ATOM 113 N LEU A 30 12.620 0.176 -0.190 1.00 0.00 N ATOM 114 CA LEU A 30 13.232 0.145 -1.538 1.00 0.00 C ATOM 115 C LEU A 30 13.615 1.622 -1.792 1.00 0.00 C ATOM 116 O LEU A 30 14.772 1.967 -1.936 1.00 0.00 O ATOM 117 CB LEU A 30 12.168 -0.432 -2.528 1.00 0.00 C ATOM 118 CG LEU A 30 12.313 0.175 -3.921 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.696 -0.145 -4.532 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.230 -0.386 -4.848 1.00 0.00 C ATOM 0 H LEU A 30 11.664 0.531 -0.177 1.00 0.00 H new ATOM 0 HA LEU A 30 14.113 -0.486 -1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.276 -1.515 -2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.167 -0.232 -2.145 1.00 0.00 H new ATOM 0 HG LEU A 30 12.210 1.256 -3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.768 0.301 -5.524 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.479 0.263 -3.893 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.818 -1.225 -4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.339 0.051 -5.841 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.334 -1.469 -4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.246 -0.140 -4.449 1.00 0.00 H new ATOM 132 N LEU A 31 12.616 2.470 -1.834 1.00 0.00 N ATOM 133 CA LEU A 31 12.871 3.934 -2.070 1.00 0.00 C ATOM 134 C LEU A 31 13.944 4.422 -1.094 1.00 0.00 C ATOM 135 O LEU A 31 14.814 5.206 -1.424 1.00 0.00 O ATOM 136 CB LEU A 31 11.556 4.728 -1.862 1.00 0.00 C ATOM 137 CG LEU A 31 10.531 4.393 -2.984 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.203 5.124 -2.684 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.043 4.902 -4.360 1.00 0.00 C ATOM 0 H LEU A 31 11.635 2.216 -1.716 1.00 0.00 H new ATOM 0 HA LEU A 31 13.219 4.090 -3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.129 4.487 -0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.767 5.797 -1.862 1.00 0.00 H new ATOM 0 HG LEU A 31 10.394 3.312 -3.016 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.478 4.896 -3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.815 4.793 -1.721 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.378 6.199 -2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.313 4.659 -5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.182 5.982 -4.319 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.993 4.422 -4.595 1.00 0.00 H new ATOM 151 N GLU A 32 13.829 3.931 0.110 1.00 0.00 N ATOM 152 CA GLU A 32 14.793 4.290 1.191 1.00 0.00 C ATOM 153 C GLU A 32 15.806 3.151 1.369 1.00 0.00 C ATOM 154 O GLU A 32 16.229 2.869 2.471 1.00 0.00 O ATOM 155 CB GLU A 32 13.993 4.537 2.492 1.00 0.00 C ATOM 156 CG GLU A 32 13.182 5.837 2.317 1.00 0.00 C ATOM 157 CD GLU A 32 12.048 5.911 3.331 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.265 6.001 4.524 1.00 0.00 O ATOM 0 H GLU A 32 13.094 3.284 0.396 1.00 0.00 H new ATOM 0 HA GLU A 32 15.346 5.194 0.936 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.328 3.698 2.695 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.668 4.621 3.344 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.839 6.699 2.436 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.775 5.883 1.307 1.00 0.00 H new ATOM 165 N ARG A 33 16.174 2.518 0.281 1.00 0.00 N ATOM 166 CA ARG A 33 17.170 1.393 0.358 1.00 0.00 C ATOM 167 C ARG A 33 18.526 1.942 -0.059 1.00 0.00 C ATOM 168 O ARG A 33 19.558 1.372 0.225 1.00 0.00 O ATOM 169 CB ARG A 33 16.722 0.239 -0.582 1.00 0.00 C ATOM 170 CG ARG A 33 17.050 0.375 -2.100 1.00 0.00 C ATOM 171 CD ARG A 33 18.354 -0.381 -2.431 1.00 0.00 C ATOM 172 NE ARG A 33 18.061 -1.849 -2.231 1.00 0.00 N ATOM 173 CZ ARG A 33 18.390 -2.794 -3.079 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.037 -2.497 -4.174 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.056 -4.021 -2.783 1.00 0.00 N ATOM 0 H ARG A 33 15.831 2.728 -0.656 1.00 0.00 H new ATOM 0 HA ARG A 33 17.234 0.994 1.370 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.177 -0.684 -0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 33 15.643 0.123 -0.481 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.228 -0.024 -2.695 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.153 1.427 -2.365 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.667 -0.184 -3.456 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.167 -0.056 -1.782 1.00 0.00 H new ATOM 0 HE ARG A 33 17.574 -2.124 -1.378 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.288 -1.528 -4.371 1.00 0.00 H new ATOM 0 HH12 ARG A 33 19.292 -3.234 -4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.556 -4.218 -1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.295 -4.782 -3.419 1.00 0.00 H new ATOM 189 N GLN A 34 18.471 3.053 -0.747 1.00 0.00 N ATOM 190 CA GLN A 34 19.695 3.768 -1.249 1.00 0.00 C ATOM 191 C GLN A 34 20.855 3.659 -0.242 1.00 0.00 C ATOM 192 O GLN A 34 22.009 3.535 -0.600 1.00 0.00 O ATOM 193 CB GLN A 34 19.335 5.250 -1.483 1.00 0.00 C ATOM 194 CG GLN A 34 18.242 5.376 -2.577 1.00 0.00 C ATOM 195 CD GLN A 34 17.832 6.844 -2.692 1.00 0.00 C ATOM 196 OE1 GLN A 34 18.629 7.702 -3.003 1.00 0.00 O ATOM 197 NE2 GLN A 34 16.603 7.184 -2.447 1.00 0.00 N ATOM 0 H GLN A 34 17.596 3.515 -0.993 1.00 0.00 H new ATOM 0 HA GLN A 34 20.023 3.306 -2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.981 5.696 -0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.225 5.804 -1.783 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.620 5.013 -3.533 1.00 0.00 H new ATOM 0 HG3 GLN A 34 17.379 4.761 -2.322 1.00 0.00 H new ATOM 0 HE21 GLN A 34 15.920 6.474 -2.184 1.00 0.00 H new ATOM 0 HE22 GLN A 34 16.321 8.162 -2.518 1.00 0.00 H new ATOM 206 N ARG A 35 20.487 3.708 1.011 1.00 0.00 N ATOM 207 CA ARG A 35 21.476 3.618 2.112 1.00 0.00 C ATOM 208 C ARG A 35 21.491 2.213 2.741 1.00 0.00 C ATOM 209 O ARG A 35 21.379 2.047 3.940 1.00 0.00 O ATOM 210 CB ARG A 35 21.108 4.692 3.159 1.00 0.00 C ATOM 211 CG ARG A 35 21.142 6.115 2.522 1.00 0.00 C ATOM 212 CD ARG A 35 22.583 6.527 2.116 1.00 0.00 C ATOM 213 NE ARG A 35 23.449 6.431 3.346 1.00 0.00 N ATOM 214 CZ ARG A 35 24.668 5.944 3.362 1.00 0.00 C ATOM 215 NH1 ARG A 35 25.230 5.523 2.264 1.00 0.00 N ATOM 216 NH2 ARG A 35 25.290 5.905 4.505 1.00 0.00 N ATOM 0 H ARG A 35 19.520 3.809 1.319 1.00 0.00 H new ATOM 0 HA ARG A 35 22.480 3.794 1.726 1.00 0.00 H new ATOM 0 HB2 ARG A 35 20.115 4.491 3.560 1.00 0.00 H new ATOM 0 HB3 ARG A 35 21.805 4.646 3.996 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.496 6.136 1.644 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.742 6.841 3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 35 22.961 5.873 1.330 1.00 0.00 H new ATOM 0 HD3 ARG A 35 22.593 7.542 1.719 1.00 0.00 H new ATOM 0 HE ARG A 35 23.061 6.768 4.227 1.00 0.00 H new ATOM 0 HH11 ARG A 35 24.722 5.570 1.381 1.00 0.00 H new ATOM 0 HH12 ARG A 35 26.178 5.146 2.288 1.00 0.00 H new ATOM 0 HH21 ARG A 35 24.829 6.246 5.348 1.00 0.00 H new ATOM 0 HH22 ARG A 35 26.238 5.533 4.557 1.00 0.00 H new ATOM 230 N TYR A 36 21.629 1.242 1.877 1.00 0.00 N ATOM 231 CA TYR A 36 21.678 -0.196 2.305 1.00 0.00 C ATOM 232 C TYR A 36 23.133 -0.653 2.163 1.00 0.00 C ATOM 233 O TYR A 36 23.718 -1.220 3.058 1.00 0.00 O ATOM 234 CB TYR A 36 20.793 -1.109 1.396 1.00 0.00 C ATOM 235 CG TYR A 36 19.411 -1.439 2.011 1.00 0.00 C ATOM 236 CD1 TYR A 36 18.715 -0.566 2.831 1.00 0.00 C ATOM 237 CD2 TYR A 36 18.845 -2.672 1.734 1.00 0.00 C ATOM 238 CE1 TYR A 36 17.484 -0.927 3.355 1.00 0.00 C ATOM 239 CE2 TYR A 36 17.619 -3.028 2.259 1.00 0.00 C ATOM 240 CZ TYR A 36 16.931 -2.160 3.072 1.00 0.00 C ATOM 241 OH TYR A 36 15.710 -2.530 3.600 1.00 0.00 O ATOM 0 H TYR A 36 21.712 1.384 0.870 1.00 0.00 H new ATOM 0 HA TYR A 36 21.304 -0.276 3.326 1.00 0.00 H new ATOM 0 HB2 TYR A 36 20.646 -0.617 0.434 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.326 -2.039 1.200 1.00 0.00 H new ATOM 0 HD1 TYR A 36 19.134 0.402 3.063 1.00 0.00 H new ATOM 0 HD2 TYR A 36 19.372 -3.367 1.097 1.00 0.00 H new ATOM 0 HE1 TYR A 36 16.951 -0.236 3.992 1.00 0.00 H new ATOM 0 HE2 TYR A 36 17.198 -3.995 2.029 1.00 0.00 H new ATOM 0 HH TYR A 36 15.479 -3.431 3.291 1.00 0.00 H new HETATM 251 N NH2 A 37 23.780 -0.436 1.057 1.00 0.00 N TER 254 NH2 A 37