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 (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 HD1:sc= -0.0357 X(o=-0.036,f=-0.0036) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.22 (180deg=-0.22) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 34 GLN : amide:sc= -0.493 X(o=-0.49,f=-0.0071) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AYA A 24 2.322 -0.897 -0.290 1.00 0.00 N HETATM 2 CA AYA A 24 3.807 -0.722 -0.223 1.00 0.00 C HETATM 3 CB AYA A 24 4.156 0.793 -0.138 1.00 0.00 C HETATM 4 C AYA A 24 4.344 -1.456 1.014 1.00 0.00 C HETATM 5 O AYA A 24 4.822 -0.856 1.957 1.00 0.00 O HETATM 6 CT AYA A 24 1.825 -2.012 -0.761 1.00 0.00 C HETATM 7 OT AYA A 24 2.530 -2.930 -1.139 1.00 0.00 O HETATM 8 CM AYA A 24 0.304 -2.136 -0.810 1.00 0.00 C HETATM 0 HM3 AYA A 24 -0.101 -2.041 0.197 1.00 0.00 H new HETATM 0 HM2 AYA A 24 -0.105 -1.347 -1.441 1.00 0.00 H new HETATM 0 HM1 AYA A 24 0.031 -3.108 -1.221 1.00 0.00 H new HETATM 0 HB3 AYA A 24 3.772 1.305 -1.021 1.00 0.00 H new HETATM 0 HB2 AYA A 24 3.702 1.221 0.756 1.00 0.00 H new HETATM 0 HB1 AYA A 24 5.238 0.915 -0.089 1.00 0.00 H new HETATM 0 HA AYA A 24 4.267 -1.138 -1.120 1.00 0.00 H new HETATM 0 H AYA A 24 1.702 -0.153 0.029 1.00 0.00 H new ATOM 17 N ARG A 25 4.251 -2.758 0.965 1.00 0.00 N ATOM 18 CA ARG A 25 4.739 -3.576 2.113 1.00 0.00 C ATOM 19 C ARG A 25 6.230 -3.876 1.926 1.00 0.00 C ATOM 20 O ARG A 25 7.032 -3.643 2.803 1.00 0.00 O ATOM 21 CB ARG A 25 3.877 -4.896 2.180 1.00 0.00 C ATOM 22 CG ARG A 25 4.016 -5.798 0.909 1.00 0.00 C ATOM 23 CD ARG A 25 3.138 -7.064 1.019 1.00 0.00 C ATOM 24 NE ARG A 25 1.687 -6.690 0.891 1.00 0.00 N ATOM 25 CZ ARG A 25 0.996 -6.868 -0.211 1.00 0.00 C ATOM 26 NH1 ARG A 25 1.583 -7.344 -1.274 1.00 0.00 N ATOM 27 NH2 ARG A 25 -0.266 -6.549 -0.219 1.00 0.00 N ATOM 0 H ARG A 25 3.861 -3.288 0.185 1.00 0.00 H new ATOM 0 HA ARG A 25 4.628 -3.039 3.055 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.174 -5.470 3.057 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.829 -4.629 2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.729 -5.230 0.024 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.059 -6.087 0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.410 -7.775 0.239 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.313 -7.557 1.975 1.00 0.00 H new ATOM 0 HE ARG A 25 1.218 -6.279 1.698 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.576 -7.577 -1.247 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.049 -7.484 -2.132 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.701 -6.168 0.621 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.820 -6.680 -1.066 1.00 0.00 H new ATOM 41 N HIS A 26 6.578 -4.371 0.770 1.00 0.00 N ATOM 42 CA HIS A 26 8.007 -4.706 0.480 1.00 0.00 C ATOM 43 C HIS A 26 8.493 -3.649 -0.516 1.00 0.00 C ATOM 44 O HIS A 26 9.205 -3.910 -1.465 1.00 0.00 O ATOM 45 CB HIS A 26 8.030 -6.136 -0.110 1.00 0.00 C ATOM 46 CG HIS A 26 9.451 -6.710 -0.211 1.00 0.00 C ATOM 47 ND1 HIS A 26 9.656 -7.909 -0.668 1.00 0.00 N ATOM 48 CD2 HIS A 26 10.645 -6.124 0.135 1.00 0.00 C ATOM 49 CE1 HIS A 26 10.959 -8.002 -0.582 1.00 0.00 C ATOM 50 NE2 HIS A 26 11.611 -6.969 -0.111 1.00 0.00 N ATOM 0 H HIS A 26 5.930 -4.560 0.005 1.00 0.00 H new ATOM 0 HA HIS A 26 8.657 -4.695 1.355 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.421 -6.792 0.512 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.576 -6.124 -1.101 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.765 -5.131 0.542 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.477 -8.899 -0.889 1.00 0.00 H new ATOM 0 HE2 HIS A 26 12.615 -6.853 0.028 1.00 0.00 H new ATOM 58 N TYR A 27 8.063 -2.452 -0.225 1.00 0.00 N ATOM 59 CA TYR A 27 8.416 -1.266 -1.064 1.00 0.00 C ATOM 60 C TYR A 27 9.148 -0.223 -0.243 1.00 0.00 C ATOM 61 O TYR A 27 10.138 0.305 -0.691 1.00 0.00 O ATOM 62 CB TYR A 27 7.118 -0.682 -1.661 1.00 0.00 C ATOM 63 CG TYR A 27 7.073 -1.087 -3.137 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.947 -0.482 -4.014 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.200 -2.044 -3.615 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.956 -0.822 -5.346 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.208 -2.385 -4.954 1.00 0.00 C ATOM 68 CZ TYR A 27 7.091 -1.773 -5.825 1.00 0.00 C ATOM 69 OH TYR A 27 7.122 -2.099 -7.161 1.00 0.00 O ATOM 0 H TYR A 27 7.469 -2.240 0.576 1.00 0.00 H new ATOM 0 HA TYR A 27 9.084 -1.573 -1.869 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.245 -1.064 -1.131 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.103 0.403 -1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.633 0.268 -3.650 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.509 -2.527 -2.940 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.648 -0.338 -6.019 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.521 -3.133 -5.322 1.00 0.00 H new ATOM 0 HH TYR A 27 6.451 -2.789 -7.345 1.00 0.00 H new ATOM 79 N LYS A 28 8.645 0.066 0.923 1.00 0.00 N ATOM 80 CA LYS A 28 9.287 1.074 1.829 1.00 0.00 C ATOM 81 C LYS A 28 10.830 1.008 1.758 1.00 0.00 C ATOM 82 O LYS A 28 11.538 1.988 1.591 1.00 0.00 O ATOM 83 CB LYS A 28 8.799 0.787 3.275 1.00 0.00 C ATOM 84 CG LYS A 28 9.338 1.849 4.245 1.00 0.00 C ATOM 85 CD LYS A 28 8.518 3.140 4.091 1.00 0.00 C ATOM 86 CE LYS A 28 9.371 4.303 4.558 1.00 0.00 C ATOM 87 NZ LYS A 28 10.481 4.411 3.574 1.00 0.00 N ATOM 0 H LYS A 28 7.798 -0.360 1.299 1.00 0.00 H new ATOM 0 HA LYS A 28 9.002 2.078 1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.709 0.780 3.303 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.132 -0.203 3.588 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.277 1.486 5.271 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.390 2.046 4.039 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.221 3.280 3.052 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.602 3.081 4.679 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.790 5.224 4.595 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.755 4.128 5.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.107 5.198 3.841 1.00 0.00 H new ATOM 99 N ASN A 29 11.303 -0.202 1.876 1.00 0.00 N ATOM 100 CA ASN A 29 12.770 -0.420 1.840 1.00 0.00 C ATOM 101 C ASN A 29 13.392 -0.457 0.457 1.00 0.00 C ATOM 102 O ASN A 29 14.455 -1.015 0.284 1.00 0.00 O ATOM 103 CB ASN A 29 13.065 -1.729 2.618 1.00 0.00 C ATOM 104 CG ASN A 29 12.723 -1.470 4.091 1.00 0.00 C ATOM 105 OD1 ASN A 29 13.176 -0.507 4.671 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.941 -2.276 4.746 1.00 0.00 N ATOM 0 H ASN A 29 10.738 -1.043 1.995 1.00 0.00 H new ATOM 0 HA ASN A 29 13.238 0.448 2.304 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.470 -2.553 2.224 1.00 0.00 H new ATOM 0 HB3 ASN A 29 14.112 -2.013 2.510 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.722 -2.091 5.725 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.547 -3.094 4.281 1.00 0.00 H new ATOM 113 N LEU A 30 12.723 0.117 -0.505 1.00 0.00 N ATOM 114 CA LEU A 30 13.267 0.157 -1.879 1.00 0.00 C ATOM 115 C LEU A 30 13.741 1.610 -1.893 1.00 0.00 C ATOM 116 O LEU A 30 14.909 1.928 -1.930 1.00 0.00 O ATOM 117 CB LEU A 30 12.152 -0.102 -2.943 1.00 0.00 C ATOM 118 CG LEU A 30 12.421 0.747 -4.205 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.816 0.470 -4.807 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.380 0.463 -5.259 1.00 0.00 C ATOM 0 H LEU A 30 11.813 0.563 -0.390 1.00 0.00 H new ATOM 0 HA LEU A 30 14.026 -0.589 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.126 -1.160 -3.205 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.176 0.148 -2.527 1.00 0.00 H new ATOM 0 HG LEU A 30 12.377 1.791 -3.896 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.960 1.090 -5.692 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.584 0.706 -4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.890 -0.582 -5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.582 1.068 -6.143 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.413 -0.593 -5.527 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.392 0.708 -4.870 1.00 0.00 H new ATOM 132 N LEU A 31 12.785 2.496 -1.840 1.00 0.00 N ATOM 133 CA LEU A 31 13.126 3.956 -1.851 1.00 0.00 C ATOM 134 C LEU A 31 14.045 4.296 -0.676 1.00 0.00 C ATOM 135 O LEU A 31 14.831 5.221 -0.725 1.00 0.00 O ATOM 136 CB LEU A 31 11.816 4.790 -1.777 1.00 0.00 C ATOM 137 CG LEU A 31 10.791 4.118 -0.818 1.00 0.00 C ATOM 138 CD1 LEU A 31 10.046 5.208 -0.010 1.00 0.00 C ATOM 139 CD2 LEU A 31 9.727 3.365 -1.650 1.00 0.00 C ATOM 0 H LEU A 31 11.789 2.280 -1.790 1.00 0.00 H new ATOM 0 HA LEU A 31 13.653 4.197 -2.774 1.00 0.00 H new ATOM 0 HB2 LEU A 31 12.040 5.799 -1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.382 4.885 -2.773 1.00 0.00 H new ATOM 0 HG LEU A 31 11.326 3.438 -0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.328 4.736 0.661 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.765 5.784 0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.520 5.873 -0.695 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.008 2.894 -0.980 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.209 4.069 -2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.213 2.601 -2.256 1.00 0.00 H new ATOM 151 N GLU A 32 13.920 3.523 0.373 1.00 0.00 N ATOM 152 CA GLU A 32 14.772 3.771 1.575 1.00 0.00 C ATOM 153 C GLU A 32 15.938 2.783 1.578 1.00 0.00 C ATOM 154 O GLU A 32 16.442 2.432 2.625 1.00 0.00 O ATOM 155 CB GLU A 32 13.899 3.592 2.836 1.00 0.00 C ATOM 156 CG GLU A 32 12.667 4.511 2.716 1.00 0.00 C ATOM 157 CD GLU A 32 11.745 4.382 3.912 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.180 4.289 5.046 1.00 0.00 O ATOM 0 H GLU A 32 13.272 2.739 0.449 1.00 0.00 H new ATOM 0 HA GLU A 32 15.178 4.782 1.560 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.587 2.552 2.936 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.471 3.840 3.730 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.995 5.546 2.621 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.118 4.265 1.807 1.00 0.00 H new ATOM 165 N ARG A 33 16.340 2.372 0.405 1.00 0.00 N ATOM 166 CA ARG A 33 17.478 1.404 0.311 1.00 0.00 C ATOM 167 C ARG A 33 18.762 2.154 -0.043 1.00 0.00 C ATOM 168 O ARG A 33 19.835 1.819 0.418 1.00 0.00 O ATOM 169 CB ARG A 33 17.100 0.334 -0.766 1.00 0.00 C ATOM 170 CG ARG A 33 17.278 0.746 -2.265 1.00 0.00 C ATOM 171 CD ARG A 33 18.666 0.318 -2.754 1.00 0.00 C ATOM 172 NE ARG A 33 18.669 -1.183 -2.721 1.00 0.00 N ATOM 173 CZ ARG A 33 19.406 -1.903 -1.909 1.00 0.00 C ATOM 174 NH1 ARG A 33 20.209 -1.353 -1.036 1.00 0.00 N ATOM 175 NH2 ARG A 33 19.304 -3.198 -2.006 1.00 0.00 N ATOM 0 H ARG A 33 15.936 2.660 -0.486 1.00 0.00 H new ATOM 0 HA ARG A 33 17.657 0.901 1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.702 -0.557 -0.585 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.058 0.052 -0.613 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.506 0.278 -2.876 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.160 1.824 -2.373 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.856 0.687 -3.762 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.448 0.724 -2.113 1.00 0.00 H new ATOM 0 HE ARG A 33 18.058 -1.675 -3.373 1.00 0.00 H new ATOM 0 HH11 ARG A 33 20.275 -0.337 -0.973 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.770 -1.940 -0.418 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.671 -3.610 -2.692 1.00 0.00 H new ATOM 0 HH22 ARG A 33 19.857 -3.800 -1.396 1.00 0.00 H new ATOM 189 N GLN A 34 18.599 3.150 -0.875 1.00 0.00 N ATOM 190 CA GLN A 34 19.712 4.030 -1.365 1.00 0.00 C ATOM 191 C GLN A 34 20.892 4.270 -0.405 1.00 0.00 C ATOM 192 O GLN A 34 22.036 4.111 -0.783 1.00 0.00 O ATOM 193 CB GLN A 34 19.139 5.415 -1.758 1.00 0.00 C ATOM 194 CG GLN A 34 18.009 5.276 -2.810 1.00 0.00 C ATOM 195 CD GLN A 34 17.626 6.655 -3.368 1.00 0.00 C ATOM 196 OE1 GLN A 34 16.468 6.949 -3.569 1.00 0.00 O ATOM 197 NE2 GLN A 34 18.532 7.543 -3.645 1.00 0.00 N ATOM 0 H GLN A 34 17.688 3.404 -1.257 1.00 0.00 H new ATOM 0 HA GLN A 34 20.128 3.472 -2.204 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.754 5.917 -0.871 1.00 0.00 H new ATOM 0 HB3 GLN A 34 19.937 6.041 -2.158 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.337 4.626 -3.622 1.00 0.00 H new ATOM 0 HG3 GLN A 34 17.137 4.805 -2.357 1.00 0.00 H new ATOM 0 HE21 GLN A 34 19.518 7.332 -3.489 1.00 0.00 H new ATOM 0 HE22 GLN A 34 18.258 8.452 -4.018 1.00 0.00 H new ATOM 206 N ARG A 35 20.582 4.650 0.809 1.00 0.00 N ATOM 207 CA ARG A 35 21.649 4.920 1.820 1.00 0.00 C ATOM 208 C ARG A 35 21.627 3.896 2.969 1.00 0.00 C ATOM 209 O ARG A 35 21.930 4.203 4.107 1.00 0.00 O ATOM 210 CB ARG A 35 21.429 6.367 2.347 1.00 0.00 C ATOM 211 CG ARG A 35 20.149 6.440 3.229 1.00 0.00 C ATOM 212 CD ARG A 35 19.788 7.897 3.546 1.00 0.00 C ATOM 213 NE ARG A 35 19.141 8.495 2.325 1.00 0.00 N ATOM 214 CZ ARG A 35 17.838 8.616 2.208 1.00 0.00 C ATOM 215 NH1 ARG A 35 17.064 8.169 3.158 1.00 0.00 N ATOM 216 NH2 ARG A 35 17.355 9.170 1.133 1.00 0.00 N ATOM 0 H ARG A 35 19.629 4.786 1.145 1.00 0.00 H new ATOM 0 HA ARG A 35 22.632 4.825 1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 35 22.296 6.684 2.927 1.00 0.00 H new ATOM 0 HB3 ARG A 35 21.338 7.056 1.507 1.00 0.00 H new ATOM 0 HG2 ARG A 35 19.318 5.959 2.713 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.309 5.890 4.156 1.00 0.00 H new ATOM 0 HD2 ARG A 35 19.110 7.944 4.398 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.681 8.460 3.818 1.00 0.00 H new ATOM 0 HE ARG A 35 19.735 8.818 1.562 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.471 7.730 3.983 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.051 8.259 3.075 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.985 9.500 0.402 1.00 0.00 H new ATOM 0 HH22 ARG A 35 16.346 9.274 1.022 1.00 0.00 H new ATOM 230 N TYR A 36 21.265 2.695 2.613 1.00 0.00 N ATOM 231 CA TYR A 36 21.189 1.588 3.610 1.00 0.00 C ATOM 232 C TYR A 36 22.177 0.513 3.143 1.00 0.00 C ATOM 233 O TYR A 36 21.811 -0.528 2.632 1.00 0.00 O ATOM 234 CB TYR A 36 19.735 1.035 3.651 1.00 0.00 C ATOM 235 CG TYR A 36 19.604 0.159 4.912 1.00 0.00 C ATOM 236 CD1 TYR A 36 19.520 0.757 6.155 1.00 0.00 C ATOM 237 CD2 TYR A 36 19.584 -1.220 4.837 1.00 0.00 C ATOM 238 CE1 TYR A 36 19.419 -0.009 7.299 1.00 0.00 C ATOM 239 CE2 TYR A 36 19.483 -1.984 5.986 1.00 0.00 C ATOM 240 CZ TYR A 36 19.400 -1.382 7.224 1.00 0.00 C ATOM 241 OH TYR A 36 19.309 -2.134 8.377 1.00 0.00 O ATOM 0 H TYR A 36 21.015 2.429 1.661 1.00 0.00 H new ATOM 0 HA TYR A 36 21.443 1.922 4.616 1.00 0.00 H new ATOM 0 HB2 TYR A 36 19.015 1.853 3.677 1.00 0.00 H new ATOM 0 HB3 TYR A 36 19.522 0.451 2.756 1.00 0.00 H new ATOM 0 HD1 TYR A 36 19.534 1.834 6.232 1.00 0.00 H new ATOM 0 HD2 TYR A 36 19.648 -1.705 3.874 1.00 0.00 H new ATOM 0 HE1 TYR A 36 19.354 0.475 8.262 1.00 0.00 H new ATOM 0 HE2 TYR A 36 19.469 -3.061 5.913 1.00 0.00 H new ATOM 0 HH TYR A 36 19.307 -3.087 8.147 1.00 0.00 H new HETATM 251 N NH2 A 37 23.448 0.738 3.294 1.00 0.00 N TER 254 NH2 A 37