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= -0.86 X(o=-0.86,f=-1.2) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.243 (180deg=-0.243) USER MOD Single : A 29 ASN : amide:sc= 0.801 K(o=0.8,f=-4.4!) USER MOD Single : A 34 GLN : amide:sc= -0.0301 K(o=-0.03,f=-1.2) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AYA A 24 1.768 -3.487 0.673 1.00 0.00 N HETATM 2 CA AYA A 24 2.874 -2.495 0.853 1.00 0.00 C HETATM 3 CB AYA A 24 2.331 -1.262 1.589 1.00 0.00 C HETATM 4 C AYA A 24 3.981 -3.169 1.673 1.00 0.00 C HETATM 5 O AYA A 24 4.154 -2.930 2.852 1.00 0.00 O HETATM 6 CT AYA A 24 1.861 -4.411 -0.248 1.00 0.00 C HETATM 7 OT AYA A 24 2.836 -4.514 -0.970 1.00 0.00 O HETATM 8 CM AYA A 24 0.693 -5.385 -0.374 1.00 0.00 C HETATM 0 HM3 AYA A 24 0.564 -5.921 0.566 1.00 0.00 H new HETATM 0 HM2 AYA A 24 -0.218 -4.833 -0.605 1.00 0.00 H new HETATM 0 HM1 AYA A 24 0.898 -6.097 -1.173 1.00 0.00 H new HETATM 0 HB3 AYA A 24 1.529 -0.813 1.004 1.00 0.00 H new HETATM 0 HB2 AYA A 24 1.945 -1.561 2.564 1.00 0.00 H new HETATM 0 HB1 AYA A 24 3.133 -0.536 1.723 1.00 0.00 H new HETATM 0 HA AYA A 24 3.273 -2.173 -0.109 1.00 0.00 H new HETATM 0 H AYA A 24 0.941 -3.442 1.269 1.00 0.00 H new ATOM 17 N ARG A 25 4.695 -4.017 0.983 1.00 0.00 N ATOM 18 CA ARG A 25 5.821 -4.778 1.610 1.00 0.00 C ATOM 19 C ARG A 25 7.221 -4.352 1.137 1.00 0.00 C ATOM 20 O ARG A 25 8.108 -4.209 1.954 1.00 0.00 O ATOM 21 CB ARG A 25 5.588 -6.289 1.327 1.00 0.00 C ATOM 22 CG ARG A 25 5.412 -6.568 -0.193 1.00 0.00 C ATOM 23 CD ARG A 25 5.046 -8.043 -0.409 1.00 0.00 C ATOM 24 NE ARG A 25 4.828 -8.247 -1.886 1.00 0.00 N ATOM 25 CZ ARG A 25 5.642 -8.923 -2.661 1.00 0.00 C ATOM 26 NH1 ARG A 25 6.729 -9.441 -2.167 1.00 0.00 N ATOM 27 NH2 ARG A 25 5.336 -9.051 -3.922 1.00 0.00 N ATOM 0 H ARG A 25 4.545 -4.220 -0.005 1.00 0.00 H new ATOM 0 HA ARG A 25 5.811 -4.559 2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.431 -6.865 1.708 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.702 -6.628 1.864 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.632 -5.926 -0.603 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.333 -6.330 -0.725 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.843 -8.692 -0.046 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.146 -8.300 0.150 1.00 0.00 H new ATOM 0 HE ARG A 25 3.997 -7.834 -2.309 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.947 -9.321 -1.178 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.363 -9.967 -2.769 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.480 -8.630 -4.284 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.952 -9.572 -4.546 1.00 0.00 H new ATOM 41 N HIS A 26 7.414 -4.159 -0.145 1.00 0.00 N ATOM 42 CA HIS A 26 8.771 -3.748 -0.641 1.00 0.00 C ATOM 43 C HIS A 26 8.744 -2.441 -1.463 1.00 0.00 C ATOM 44 O HIS A 26 9.065 -2.442 -2.636 1.00 0.00 O ATOM 45 CB HIS A 26 9.348 -4.914 -1.501 1.00 0.00 C ATOM 46 CG HIS A 26 10.840 -4.701 -1.821 1.00 0.00 C ATOM 47 ND1 HIS A 26 11.463 -5.453 -2.681 1.00 0.00 N ATOM 48 CD2 HIS A 26 11.713 -3.770 -1.301 1.00 0.00 C ATOM 49 CE1 HIS A 26 12.670 -4.955 -2.649 1.00 0.00 C ATOM 50 NE2 HIS A 26 12.888 -3.947 -1.844 1.00 0.00 N ATOM 0 H HIS A 26 6.700 -4.266 -0.866 1.00 0.00 H new ATOM 0 HA HIS A 26 9.403 -3.547 0.224 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.221 -5.857 -0.968 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.784 -4.994 -2.430 1.00 0.00 H new ATOM 0 HD2 HIS A 26 11.466 -3.018 -0.566 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.459 -5.361 -3.265 1.00 0.00 H new ATOM 0 HE2 HIS A 26 13.753 -3.432 -1.682 1.00 0.00 H new ATOM 58 N TYR A 27 8.356 -1.353 -0.850 1.00 0.00 N ATOM 59 CA TYR A 27 8.320 -0.053 -1.607 1.00 0.00 C ATOM 60 C TYR A 27 9.156 0.952 -0.792 1.00 0.00 C ATOM 61 O TYR A 27 10.208 1.404 -1.209 1.00 0.00 O ATOM 62 CB TYR A 27 6.841 0.416 -1.749 1.00 0.00 C ATOM 63 CG TYR A 27 6.753 1.414 -2.921 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.874 0.955 -4.225 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.559 2.767 -2.707 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.803 1.832 -5.288 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.487 3.642 -3.776 1.00 0.00 C ATOM 68 CZ TYR A 27 6.610 3.179 -5.068 1.00 0.00 C ATOM 69 OH TYR A 27 6.533 4.058 -6.128 1.00 0.00 O ATOM 0 H TYR A 27 8.066 -1.301 0.126 1.00 0.00 H new ATOM 0 HA TYR A 27 8.729 -0.149 -2.613 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.189 -0.438 -1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.503 0.886 -0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.025 -0.098 -4.410 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.463 3.142 -1.699 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.899 1.461 -6.298 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.333 4.696 -3.597 1.00 0.00 H new ATOM 0 HH TYR A 27 6.394 4.967 -5.790 1.00 0.00 H new ATOM 79 N LYS A 28 8.650 1.263 0.374 1.00 0.00 N ATOM 80 CA LYS A 28 9.342 2.224 1.297 1.00 0.00 C ATOM 81 C LYS A 28 10.782 1.704 1.465 1.00 0.00 C ATOM 82 O LYS A 28 11.784 2.336 1.182 1.00 0.00 O ATOM 83 CB LYS A 28 8.597 2.230 2.662 1.00 0.00 C ATOM 84 CG LYS A 28 9.172 3.328 3.566 1.00 0.00 C ATOM 85 CD LYS A 28 8.603 4.692 3.147 1.00 0.00 C ATOM 86 CE LYS A 28 9.525 5.769 3.682 1.00 0.00 C ATOM 87 NZ LYS A 28 10.820 5.618 2.951 1.00 0.00 N ATOM 0 H LYS A 28 7.773 0.888 0.734 1.00 0.00 H new ATOM 0 HA LYS A 28 9.347 3.242 0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.532 2.398 2.504 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.698 1.258 3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.923 3.123 4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.260 3.339 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.531 4.757 2.061 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.596 4.822 3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.100 6.760 3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.670 5.657 4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.492 6.339 3.283 1.00 0.00 H new ATOM 99 N ASN A 29 10.784 0.489 1.936 1.00 0.00 N ATOM 100 CA ASN A 29 12.019 -0.307 2.215 1.00 0.00 C ATOM 101 C ASN A 29 12.995 -0.388 1.057 1.00 0.00 C ATOM 102 O ASN A 29 14.116 -0.825 1.203 1.00 0.00 O ATOM 103 CB ASN A 29 11.606 -1.751 2.640 1.00 0.00 C ATOM 104 CG ASN A 29 10.440 -1.706 3.638 1.00 0.00 C ATOM 105 OD1 ASN A 29 9.358 -1.275 3.297 1.00 0.00 O ATOM 106 ND2 ASN A 29 10.583 -2.123 4.858 1.00 0.00 N ATOM 0 H ASN A 29 9.925 -0.016 2.153 1.00 0.00 H new ATOM 0 HA ASN A 29 12.545 0.218 3.012 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.317 -2.327 1.760 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.458 -2.262 3.090 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.796 -2.084 5.506 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.482 -2.490 5.169 1.00 0.00 H new ATOM 113 N LEU A 30 12.509 0.044 -0.061 1.00 0.00 N ATOM 114 CA LEU A 30 13.289 0.056 -1.320 1.00 0.00 C ATOM 115 C LEU A 30 13.784 1.496 -1.537 1.00 0.00 C ATOM 116 O LEU A 30 14.974 1.736 -1.594 1.00 0.00 O ATOM 117 CB LEU A 30 12.329 -0.482 -2.433 1.00 0.00 C ATOM 118 CG LEU A 30 12.533 0.202 -3.792 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.954 -0.053 -4.339 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.515 -0.360 -4.795 1.00 0.00 C ATOM 0 H LEU A 30 11.560 0.406 -0.159 1.00 0.00 H new ATOM 0 HA LEU A 30 14.176 -0.578 -1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.482 -1.555 -2.547 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.297 -0.339 -2.113 1.00 0.00 H new ATOM 0 HG LEU A 30 12.396 1.275 -3.658 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.068 0.444 -5.302 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.690 0.341 -3.638 1.00 0.00 H new ATOM 0 HD13 LEU A 30 14.109 -1.125 -4.463 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.654 0.121 -5.763 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.663 -1.435 -4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.505 -0.166 -4.435 1.00 0.00 H new ATOM 132 N LEU A 31 12.893 2.448 -1.650 1.00 0.00 N ATOM 133 CA LEU A 31 13.380 3.859 -1.859 1.00 0.00 C ATOM 134 C LEU A 31 14.322 4.249 -0.707 1.00 0.00 C ATOM 135 O LEU A 31 15.209 5.074 -0.826 1.00 0.00 O ATOM 136 CB LEU A 31 12.173 4.821 -1.911 1.00 0.00 C ATOM 137 CG LEU A 31 11.229 4.487 -3.113 1.00 0.00 C ATOM 138 CD1 LEU A 31 10.095 5.534 -3.170 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.993 4.533 -4.460 1.00 0.00 C ATOM 0 H LEU A 31 11.881 2.325 -1.609 1.00 0.00 H new ATOM 0 HA LEU A 31 13.923 3.925 -2.802 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.613 4.756 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.528 5.848 -1.999 1.00 0.00 H new ATOM 0 HG LEU A 31 10.834 3.482 -2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.433 5.308 -4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.528 5.507 -2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.523 6.527 -3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.309 4.296 -5.275 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.405 5.531 -4.611 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.803 3.804 -4.444 1.00 0.00 H new ATOM 151 N GLU A 32 14.089 3.617 0.410 1.00 0.00 N ATOM 152 CA GLU A 32 14.930 3.898 1.609 1.00 0.00 C ATOM 153 C GLU A 32 16.004 2.830 1.831 1.00 0.00 C ATOM 154 O GLU A 32 16.465 2.664 2.942 1.00 0.00 O ATOM 155 CB GLU A 32 13.969 4.012 2.817 1.00 0.00 C ATOM 156 CG GLU A 32 13.122 5.291 2.584 1.00 0.00 C ATOM 157 CD GLU A 32 11.960 5.408 3.557 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.129 5.316 4.758 1.00 0.00 O ATOM 0 H GLU A 32 13.356 2.921 0.545 1.00 0.00 H new ATOM 0 HA GLU A 32 15.483 4.827 1.470 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.331 3.131 2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.526 4.080 3.751 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.762 6.168 2.680 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.738 5.287 1.564 1.00 0.00 H new ATOM 165 N ARG A 33 16.380 2.144 0.778 1.00 0.00 N ATOM 166 CA ARG A 33 17.439 1.091 0.927 1.00 0.00 C ATOM 167 C ARG A 33 18.753 1.711 0.438 1.00 0.00 C ATOM 168 O ARG A 33 19.772 1.540 1.070 1.00 0.00 O ATOM 169 CB ARG A 33 17.098 -0.199 0.080 1.00 0.00 C ATOM 170 CG ARG A 33 17.054 -0.033 -1.473 1.00 0.00 C ATOM 171 CD ARG A 33 18.056 -0.987 -2.132 1.00 0.00 C ATOM 172 NE ARG A 33 17.617 -2.397 -1.826 1.00 0.00 N ATOM 173 CZ ARG A 33 16.956 -3.142 -2.683 1.00 0.00 C ATOM 174 NH1 ARG A 33 16.618 -2.647 -3.839 1.00 0.00 N ATOM 175 NH2 ARG A 33 16.643 -4.364 -2.351 1.00 0.00 N ATOM 0 H ARG A 33 16.008 2.263 -0.164 1.00 0.00 H new ATOM 0 HA ARG A 33 17.509 0.775 1.968 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.835 -0.966 0.319 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.129 -0.574 0.409 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.049 -0.238 -1.840 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.288 0.997 -1.743 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.089 -0.822 -3.209 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.061 -0.808 -1.751 1.00 0.00 H new ATOM 0 HE ARG A 33 17.843 -2.790 -0.912 1.00 0.00 H new ATOM 0 HH11 ARG A 33 16.866 -1.686 -4.075 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.105 -3.220 -4.509 1.00 0.00 H new ATOM 0 HH21 ARG A 33 16.911 -4.729 -1.437 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.130 -4.955 -3.005 1.00 0.00 H new ATOM 189 N GLN A 34 18.661 2.407 -0.672 1.00 0.00 N ATOM 190 CA GLN A 34 19.816 3.107 -1.329 1.00 0.00 C ATOM 191 C GLN A 34 20.931 3.463 -0.335 1.00 0.00 C ATOM 192 O GLN A 34 22.005 2.904 -0.307 1.00 0.00 O ATOM 193 CB GLN A 34 19.252 4.388 -2.000 1.00 0.00 C ATOM 194 CG GLN A 34 18.581 4.084 -3.357 1.00 0.00 C ATOM 195 CD GLN A 34 19.685 4.010 -4.415 1.00 0.00 C ATOM 196 OE1 GLN A 34 20.420 3.050 -4.495 1.00 0.00 O ATOM 197 NE2 GLN A 34 19.850 4.998 -5.245 1.00 0.00 N ATOM 0 H GLN A 34 17.782 2.524 -1.176 1.00 0.00 H new ATOM 0 HA GLN A 34 20.273 2.443 -2.062 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.527 4.857 -1.334 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.059 5.105 -2.148 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.032 3.143 -3.310 1.00 0.00 H new ATOM 0 HG3 GLN A 34 17.860 4.861 -3.610 1.00 0.00 H new ATOM 0 HE21 GLN A 34 19.241 5.815 -5.193 1.00 0.00 H new ATOM 0 HE22 GLN A 34 20.588 4.956 -5.948 1.00 0.00 H new ATOM 206 N ARG A 35 20.565 4.432 0.454 1.00 0.00 N ATOM 207 CA ARG A 35 21.424 5.002 1.529 1.00 0.00 C ATOM 208 C ARG A 35 22.239 3.997 2.347 1.00 0.00 C ATOM 209 O ARG A 35 23.291 4.323 2.862 1.00 0.00 O ATOM 210 CB ARG A 35 20.504 5.805 2.444 1.00 0.00 C ATOM 211 CG ARG A 35 19.368 4.876 2.993 1.00 0.00 C ATOM 212 CD ARG A 35 18.429 5.698 3.876 1.00 0.00 C ATOM 213 NE ARG A 35 19.290 6.397 4.888 1.00 0.00 N ATOM 214 CZ ARG A 35 19.542 7.684 4.858 1.00 0.00 C ATOM 215 NH1 ARG A 35 19.048 8.433 3.912 1.00 0.00 N ATOM 216 NH2 ARG A 35 20.296 8.197 5.784 1.00 0.00 N ATOM 0 H ARG A 35 19.649 4.877 0.392 1.00 0.00 H new ATOM 0 HA ARG A 35 22.188 5.608 1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 35 21.075 6.226 3.271 1.00 0.00 H new ATOM 0 HB3 ARG A 35 20.071 6.642 1.897 1.00 0.00 H new ATOM 0 HG2 ARG A 35 18.813 4.432 2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 35 19.799 4.054 3.565 1.00 0.00 H new ATOM 0 HD2 ARG A 35 17.870 6.419 3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 35 17.698 5.055 4.367 1.00 0.00 H new ATOM 0 HE ARG A 35 19.701 5.842 5.639 1.00 0.00 H new ATOM 0 HH11 ARG A 35 18.461 8.019 3.188 1.00 0.00 H new ATOM 0 HH12 ARG A 35 19.249 9.433 3.896 1.00 0.00 H new ATOM 0 HH21 ARG A 35 20.680 7.601 6.517 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.503 9.196 5.778 1.00 0.00 H new ATOM 230 N TYR A 36 21.737 2.803 2.440 1.00 0.00 N ATOM 231 CA TYR A 36 22.427 1.737 3.222 1.00 0.00 C ATOM 232 C TYR A 36 23.571 1.167 2.373 1.00 0.00 C ATOM 233 O TYR A 36 23.785 -0.025 2.283 1.00 0.00 O ATOM 234 CB TYR A 36 21.349 0.675 3.563 1.00 0.00 C ATOM 235 CG TYR A 36 21.670 -0.181 4.804 1.00 0.00 C ATOM 236 CD1 TYR A 36 22.947 -0.337 5.315 1.00 0.00 C ATOM 237 CD2 TYR A 36 20.622 -0.825 5.437 1.00 0.00 C ATOM 238 CE1 TYR A 36 23.157 -1.115 6.433 1.00 0.00 C ATOM 239 CE2 TYR A 36 20.837 -1.601 6.552 1.00 0.00 C ATOM 240 CZ TYR A 36 22.107 -1.750 7.055 1.00 0.00 C ATOM 241 OH TYR A 36 22.326 -2.519 8.176 1.00 0.00 O ATOM 0 H TYR A 36 20.863 2.512 2.001 1.00 0.00 H new ATOM 0 HA TYR A 36 22.871 2.105 4.147 1.00 0.00 H new ATOM 0 HB2 TYR A 36 20.396 1.180 3.721 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.222 0.015 2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 36 23.782 0.153 4.836 1.00 0.00 H new ATOM 0 HD2 TYR A 36 19.620 -0.717 5.050 1.00 0.00 H new ATOM 0 HE1 TYR A 36 24.157 -1.227 6.825 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.006 -2.094 7.033 1.00 0.00 H new ATOM 0 HH TYR A 36 21.475 -2.893 8.487 1.00 0.00 H new HETATM 251 N NH2 A 37 24.343 1.997 1.738 1.00 0.00 N TER 254 NH2 A 37