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 HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HE2:sc= -2.45 K(o=-2.5,f=-9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -2.06 K(o=-2.1,f=-0.00063) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AYA A 24 2.931 -1.608 2.382 1.00 0.00 N HETATM 2 CA AYA A 24 3.985 -1.407 1.325 1.00 0.00 C HETATM 3 CB AYA A 24 4.394 0.075 1.401 1.00 0.00 C HETATM 4 C AYA A 24 5.216 -2.330 1.490 1.00 0.00 C HETATM 5 O AYA A 24 6.342 -1.932 1.247 1.00 0.00 O HETATM 6 CT AYA A 24 2.091 -2.606 2.314 1.00 0.00 C HETATM 7 OT AYA A 24 2.137 -3.424 1.417 1.00 0.00 O HETATM 8 CM AYA A 24 1.053 -2.714 3.433 1.00 0.00 C HETATM 0 HM3 AYA A 24 1.561 -2.822 4.391 1.00 0.00 H new HETATM 0 HM2 AYA A 24 0.439 -1.814 3.448 1.00 0.00 H new HETATM 0 HM1 AYA A 24 0.419 -3.583 3.258 1.00 0.00 H new HETATM 0 HB3 AYA A 24 3.524 0.703 1.210 1.00 0.00 H new HETATM 0 HB2 AYA A 24 4.788 0.293 2.393 1.00 0.00 H new HETATM 0 HB1 AYA A 24 5.160 0.280 0.653 1.00 0.00 H new HETATM 0 HA AYA A 24 3.574 -1.672 0.351 1.00 0.00 H new HETATM 0 H AYA A 24 2.872 -0.955 3.163 1.00 0.00 H new ATOM 17 N ARG A 25 4.920 -3.543 1.891 1.00 0.00 N ATOM 18 CA ARG A 25 5.921 -4.640 2.137 1.00 0.00 C ATOM 19 C ARG A 25 7.275 -4.552 1.403 1.00 0.00 C ATOM 20 O ARG A 25 8.323 -4.633 2.018 1.00 0.00 O ATOM 21 CB ARG A 25 5.241 -5.993 1.797 1.00 0.00 C ATOM 22 CG ARG A 25 5.862 -7.104 2.694 1.00 0.00 C ATOM 23 CD ARG A 25 5.250 -8.462 2.330 1.00 0.00 C ATOM 24 NE ARG A 25 5.777 -8.839 0.981 1.00 0.00 N ATOM 25 CZ ARG A 25 5.688 -10.058 0.510 1.00 0.00 C ATOM 26 NH1 ARG A 25 5.113 -11.001 1.210 1.00 0.00 N ATOM 27 NH2 ARG A 25 6.190 -10.279 -0.668 1.00 0.00 N ATOM 0 H ARG A 25 3.960 -3.837 2.070 1.00 0.00 H new ATOM 0 HA ARG A 25 6.197 -4.535 3.186 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.166 -5.928 1.966 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.385 -6.234 0.744 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.943 -7.133 2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.679 -6.881 3.745 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.517 -9.215 3.071 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.162 -8.402 2.315 1.00 0.00 H new ATOM 0 HE ARG A 25 6.221 -8.121 0.408 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.729 -10.790 2.131 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.048 -11.947 0.835 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.630 -9.518 -1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.144 -11.213 -1.075 1.00 0.00 H new ATOM 41 N HIS A 26 7.252 -4.417 0.104 1.00 0.00 N ATOM 42 CA HIS A 26 8.545 -4.328 -0.671 1.00 0.00 C ATOM 43 C HIS A 26 8.514 -3.085 -1.567 1.00 0.00 C ATOM 44 O HIS A 26 8.931 -3.109 -2.709 1.00 0.00 O ATOM 45 CB HIS A 26 8.734 -5.600 -1.547 1.00 0.00 C ATOM 46 CG HIS A 26 8.720 -6.886 -0.710 1.00 0.00 C ATOM 47 ND1 HIS A 26 8.876 -6.910 0.580 1.00 0.00 N ATOM 48 CD2 HIS A 26 8.548 -8.157 -1.194 1.00 0.00 C ATOM 49 CE1 HIS A 26 8.793 -8.193 0.827 1.00 0.00 C ATOM 50 NE2 HIS A 26 8.595 -8.994 -0.192 1.00 0.00 N ATOM 0 H HIS A 26 6.404 -4.364 -0.460 1.00 0.00 H new ATOM 0 HA HIS A 26 9.378 -4.256 0.029 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.942 -5.646 -2.294 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.678 -5.530 -2.087 1.00 0.00 H new ATOM 0 HD1 HIS A 26 9.024 -6.136 1.227 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.399 -8.422 -2.230 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.884 -8.577 1.832 1.00 0.00 H new ATOM 58 N TYR A 27 8.006 -2.033 -0.996 1.00 0.00 N ATOM 59 CA TYR A 27 7.900 -0.741 -1.733 1.00 0.00 C ATOM 60 C TYR A 27 8.645 0.299 -0.899 1.00 0.00 C ATOM 61 O TYR A 27 9.634 0.864 -1.316 1.00 0.00 O ATOM 62 CB TYR A 27 6.395 -0.407 -1.872 1.00 0.00 C ATOM 63 CG TYR A 27 6.050 0.273 -3.205 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.185 -0.417 -4.392 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.586 1.573 -3.239 1.00 0.00 C ATOM 66 CE1 TYR A 27 5.857 0.185 -5.588 1.00 0.00 C ATOM 67 CE2 TYR A 27 5.259 2.169 -4.437 1.00 0.00 C ATOM 68 CZ TYR A 27 5.391 1.480 -5.622 1.00 0.00 C ATOM 69 OH TYR A 27 5.057 2.064 -6.826 1.00 0.00 O ATOM 0 H TYR A 27 7.655 -2.010 -0.039 1.00 0.00 H new ATOM 0 HA TYR A 27 8.335 -0.773 -2.732 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.815 -1.325 -1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.096 0.244 -1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.549 -1.434 -4.384 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.479 2.127 -2.318 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.967 -0.366 -6.510 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.896 3.186 -4.447 1.00 0.00 H new ATOM 0 HH TYR A 27 4.745 2.980 -6.670 1.00 0.00 H new ATOM 79 N LYS A 28 8.143 0.519 0.283 1.00 0.00 N ATOM 80 CA LYS A 28 8.765 1.513 1.210 1.00 0.00 C ATOM 81 C LYS A 28 10.291 1.320 1.253 1.00 0.00 C ATOM 82 O LYS A 28 11.063 2.194 0.900 1.00 0.00 O ATOM 83 CB LYS A 28 8.086 1.311 2.600 1.00 0.00 C ATOM 84 CG LYS A 28 8.252 2.552 3.528 1.00 0.00 C ATOM 85 CD LYS A 28 9.717 2.758 3.961 1.00 0.00 C ATOM 86 CE LYS A 28 10.234 4.105 3.454 1.00 0.00 C ATOM 87 NZ LYS A 28 11.689 4.134 3.800 1.00 0.00 N ATOM 0 H LYS A 28 7.318 0.048 0.654 1.00 0.00 H new ATOM 0 HA LYS A 28 8.608 2.539 0.877 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.025 1.107 2.457 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.516 0.436 3.088 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.899 3.443 3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.626 2.430 4.412 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.792 2.717 5.048 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.337 1.952 3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.085 4.202 2.379 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.702 4.931 3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.104 5.032 3.479 1.00 0.00 H new ATOM 99 N ASN A 29 10.714 0.157 1.668 1.00 0.00 N ATOM 100 CA ASN A 29 12.179 -0.133 1.755 1.00 0.00 C ATOM 101 C ASN A 29 12.945 -0.175 0.423 1.00 0.00 C ATOM 102 O ASN A 29 13.960 -0.837 0.340 1.00 0.00 O ATOM 103 CB ASN A 29 12.380 -1.492 2.507 1.00 0.00 C ATOM 104 CG ASN A 29 11.943 -1.420 3.976 1.00 0.00 C ATOM 105 OD1 ASN A 29 12.068 -2.374 4.712 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.422 -0.339 4.474 1.00 0.00 N ATOM 0 H ASN A 29 10.106 -0.611 1.953 1.00 0.00 H new ATOM 0 HA ASN A 29 12.605 0.714 2.292 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.812 -2.272 2.000 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.430 -1.779 2.457 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.135 -0.315 5.452 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.300 0.486 3.886 1.00 0.00 H new ATOM 113 N LEU A 30 12.465 0.505 -0.586 1.00 0.00 N ATOM 114 CA LEU A 30 13.171 0.521 -1.893 1.00 0.00 C ATOM 115 C LEU A 30 13.851 1.890 -1.774 1.00 0.00 C ATOM 116 O LEU A 30 15.058 1.982 -1.796 1.00 0.00 O ATOM 117 CB LEU A 30 12.115 0.431 -3.043 1.00 0.00 C ATOM 118 CG LEU A 30 12.580 1.150 -4.308 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.970 0.657 -4.805 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.545 0.946 -5.445 1.00 0.00 C ATOM 0 H LEU A 30 11.606 1.054 -0.556 1.00 0.00 H new ATOM 0 HA LEU A 30 13.866 -0.290 -2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.919 -0.616 -3.273 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.174 0.865 -2.705 1.00 0.00 H new ATOM 0 HG LEU A 30 12.670 2.205 -4.050 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.249 1.203 -5.706 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.716 0.831 -4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.920 -0.409 -5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.885 1.462 -6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.441 -0.118 -5.656 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.581 1.351 -5.137 1.00 0.00 H new ATOM 132 N LEU A 31 13.079 2.941 -1.637 1.00 0.00 N ATOM 133 CA LEU A 31 13.691 4.299 -1.506 1.00 0.00 C ATOM 134 C LEU A 31 14.738 4.271 -0.370 1.00 0.00 C ATOM 135 O LEU A 31 15.717 4.988 -0.404 1.00 0.00 O ATOM 136 CB LEU A 31 12.562 5.324 -1.205 1.00 0.00 C ATOM 137 CG LEU A 31 11.782 5.666 -2.513 1.00 0.00 C ATOM 138 CD1 LEU A 31 10.494 6.447 -2.158 1.00 0.00 C ATOM 139 CD2 LEU A 31 12.656 6.587 -3.405 1.00 0.00 C ATOM 0 H LEU A 31 12.060 2.917 -1.610 1.00 0.00 H new ATOM 0 HA LEU A 31 14.193 4.592 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.878 4.915 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.989 6.232 -0.780 1.00 0.00 H new ATOM 0 HG LEU A 31 11.539 4.739 -3.032 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.950 6.686 -3.072 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.865 5.836 -1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.759 7.370 -1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.114 6.828 -4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.884 7.506 -2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 31 13.584 6.075 -3.657 1.00 0.00 H new ATOM 151 N GLU A 32 14.513 3.432 0.614 1.00 0.00 N ATOM 152 CA GLU A 32 15.477 3.335 1.760 1.00 0.00 C ATOM 153 C GLU A 32 16.466 2.165 1.624 1.00 0.00 C ATOM 154 O GLU A 32 16.989 1.693 2.610 1.00 0.00 O ATOM 155 CB GLU A 32 14.698 3.159 3.105 1.00 0.00 C ATOM 156 CG GLU A 32 14.029 4.481 3.550 1.00 0.00 C ATOM 157 CD GLU A 32 12.617 4.547 2.967 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.434 4.944 1.831 1.00 0.00 O ATOM 0 H GLU A 32 13.706 2.811 0.674 1.00 0.00 H new ATOM 0 HA GLU A 32 16.048 4.263 1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.938 2.387 2.988 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.383 2.817 3.881 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.990 4.535 4.638 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.617 5.333 3.209 1.00 0.00 H new ATOM 165 N ARG A 33 16.713 1.707 0.426 1.00 0.00 N ATOM 166 CA ARG A 33 17.682 0.569 0.266 1.00 0.00 C ATOM 167 C ARG A 33 19.054 1.097 -0.199 1.00 0.00 C ATOM 168 O ARG A 33 20.044 0.392 -0.218 1.00 0.00 O ATOM 169 CB ARG A 33 17.052 -0.414 -0.736 1.00 0.00 C ATOM 170 CG ARG A 33 17.018 0.123 -2.176 1.00 0.00 C ATOM 171 CD ARG A 33 18.184 -0.437 -2.974 1.00 0.00 C ATOM 172 NE ARG A 33 18.042 -1.936 -3.008 1.00 0.00 N ATOM 173 CZ ARG A 33 17.699 -2.606 -4.078 1.00 0.00 C ATOM 174 NH1 ARG A 33 17.412 -1.971 -5.177 1.00 0.00 N ATOM 175 NH2 ARG A 33 17.643 -3.907 -4.011 1.00 0.00 N ATOM 0 H ARG A 33 16.298 2.059 -0.437 1.00 0.00 H new ATOM 0 HA ARG A 33 17.865 0.055 1.210 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.612 -1.349 -0.718 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.035 -0.645 -0.418 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.077 -0.152 -2.652 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.064 1.212 -2.167 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.185 -0.030 -3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.132 -0.153 -2.516 1.00 0.00 H new ATOM 0 HE ARG A 33 18.223 -2.457 -2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 33 17.455 -0.952 -5.203 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.144 -2.492 -6.012 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.864 -4.383 -3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.378 -4.449 -4.833 1.00 0.00 H new ATOM 189 N GLN A 34 19.049 2.350 -0.574 1.00 0.00 N ATOM 190 CA GLN A 34 20.281 3.062 -1.060 1.00 0.00 C ATOM 191 C GLN A 34 20.845 3.927 0.089 1.00 0.00 C ATOM 192 O GLN A 34 22.022 3.881 0.389 1.00 0.00 O ATOM 193 CB GLN A 34 19.899 3.949 -2.272 1.00 0.00 C ATOM 194 CG GLN A 34 19.423 3.071 -3.461 1.00 0.00 C ATOM 195 CD GLN A 34 18.913 3.979 -4.591 1.00 0.00 C ATOM 196 OE1 GLN A 34 17.896 4.629 -4.468 1.00 0.00 O ATOM 197 NE2 GLN A 34 19.560 4.076 -5.713 1.00 0.00 N ATOM 0 H GLN A 34 18.213 2.934 -0.564 1.00 0.00 H new ATOM 0 HA GLN A 34 21.042 2.346 -1.370 1.00 0.00 H new ATOM 0 HB2 GLN A 34 19.109 4.644 -1.987 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.757 4.549 -2.576 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.243 2.450 -3.820 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.631 2.396 -3.136 1.00 0.00 H new ATOM 0 HE21 GLN A 34 20.419 3.545 -5.854 1.00 0.00 H new ATOM 0 HE22 GLN A 34 19.209 4.683 -6.453 1.00 0.00 H new ATOM 206 N ARG A 35 19.994 4.701 0.711 1.00 0.00 N ATOM 207 CA ARG A 35 20.428 5.576 1.843 1.00 0.00 C ATOM 208 C ARG A 35 19.835 4.982 3.135 1.00 0.00 C ATOM 209 O ARG A 35 19.369 5.680 4.012 1.00 0.00 O ATOM 210 CB ARG A 35 19.911 7.029 1.590 1.00 0.00 C ATOM 211 CG ARG A 35 20.778 7.779 0.519 1.00 0.00 C ATOM 212 CD ARG A 35 22.150 8.196 1.125 1.00 0.00 C ATOM 213 NE ARG A 35 23.008 8.799 0.043 1.00 0.00 N ATOM 214 CZ ARG A 35 23.324 10.073 -0.031 1.00 0.00 C ATOM 215 NH1 ARG A 35 22.865 10.914 0.851 1.00 0.00 N ATOM 216 NH2 ARG A 35 24.100 10.464 -1.005 1.00 0.00 N ATOM 0 H ARG A 35 19.003 4.765 0.480 1.00 0.00 H new ATOM 0 HA ARG A 35 21.514 5.620 1.930 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.874 6.993 1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 35 19.926 7.588 2.526 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.936 7.135 -0.346 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.246 8.662 0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 35 22.002 8.915 1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 35 22.648 7.329 1.559 1.00 0.00 H new ATOM 0 HE ARG A 35 23.368 8.177 -0.681 1.00 0.00 H new ATOM 0 HH11 ARG A 35 22.258 10.585 1.602 1.00 0.00 H new ATOM 0 HH12 ARG A 35 23.112 11.902 0.791 1.00 0.00 H new ATOM 0 HH21 ARG A 35 24.445 9.787 -1.685 1.00 0.00 H new ATOM 0 HH22 ARG A 35 24.361 11.447 -1.086 1.00 0.00 H new ATOM 230 N TYR A 36 19.924 3.676 3.148 1.00 0.00 N ATOM 231 CA TYR A 36 19.446 2.775 4.246 1.00 0.00 C ATOM 232 C TYR A 36 18.595 3.409 5.371 1.00 0.00 C ATOM 233 O TYR A 36 17.378 3.408 5.335 1.00 0.00 O ATOM 234 CB TYR A 36 20.693 2.118 4.855 1.00 0.00 C ATOM 235 CG TYR A 36 21.461 1.312 3.795 1.00 0.00 C ATOM 236 CD1 TYR A 36 22.164 1.940 2.782 1.00 0.00 C ATOM 237 CD2 TYR A 36 21.459 -0.064 3.841 1.00 0.00 C ATOM 238 CE1 TYR A 36 22.846 1.210 1.839 1.00 0.00 C ATOM 239 CE2 TYR A 36 22.144 -0.791 2.896 1.00 0.00 C ATOM 240 CZ TYR A 36 22.840 -0.163 1.890 1.00 0.00 C ATOM 241 OH TYR A 36 23.521 -0.914 0.957 1.00 0.00 O ATOM 0 H TYR A 36 20.344 3.159 2.376 1.00 0.00 H new ATOM 0 HA TYR A 36 18.751 2.077 3.778 1.00 0.00 H new ATOM 0 HB2 TYR A 36 21.343 2.884 5.277 1.00 0.00 H new ATOM 0 HB3 TYR A 36 20.400 1.462 5.675 1.00 0.00 H new ATOM 0 HD1 TYR A 36 22.177 3.019 2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 36 20.917 -0.575 4.623 1.00 0.00 H new ATOM 0 HE1 TYR A 36 23.389 1.717 1.055 1.00 0.00 H new ATOM 0 HE2 TYR A 36 22.135 -1.870 2.945 1.00 0.00 H new ATOM 0 HH TYR A 36 23.403 -1.867 1.154 1.00 0.00 H new HETATM 251 N NH2 A 37 19.193 3.959 6.390 1.00 0.00 N TER 254 NH2 A 37