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= -1.11 K(o=-1.1,f=-0.34) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.0542 (180deg=-0.0542) USER MOD Single : A 29 ASN : amide:sc= 0.809 K(o=0.81,f=-0.042) USER MOD Single : A 34 GLN : amide:sc= 0.524 K(o=0.52,f=-0.17) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AYA A 24 2.253 -3.597 -0.750 1.00 0.00 N HETATM 2 CA AYA A 24 3.188 -2.577 -0.188 1.00 0.00 C HETATM 3 CB AYA A 24 2.361 -1.410 0.377 1.00 0.00 C HETATM 4 C AYA A 24 4.046 -3.212 0.916 1.00 0.00 C HETATM 5 O AYA A 24 3.920 -2.904 2.084 1.00 0.00 O HETATM 6 CT AYA A 24 2.694 -4.474 -1.610 1.00 0.00 C HETATM 7 OT AYA A 24 3.854 -4.512 -1.975 1.00 0.00 O HETATM 8 CM AYA A 24 1.679 -5.479 -2.139 1.00 0.00 C HETATM 0 HM3 AYA A 24 1.272 -6.056 -1.309 1.00 0.00 H new HETATM 0 HM2 AYA A 24 0.871 -4.949 -2.643 1.00 0.00 H new HETATM 0 HM1 AYA A 24 2.167 -6.152 -2.844 1.00 0.00 H new HETATM 0 HB3 AYA A 24 1.765 -0.967 -0.421 1.00 0.00 H new HETATM 0 HB2 AYA A 24 1.700 -1.779 1.161 1.00 0.00 H new HETATM 0 HB1 AYA A 24 3.031 -0.656 0.791 1.00 0.00 H new HETATM 0 HA AYA A 24 3.853 -2.206 -0.968 1.00 0.00 H new HETATM 0 H AYA A 24 1.274 -3.608 -0.463 1.00 0.00 H new ATOM 17 N ARG A 25 4.908 -4.099 0.501 1.00 0.00 N ATOM 18 CA ARG A 25 5.804 -4.788 1.480 1.00 0.00 C ATOM 19 C ARG A 25 7.184 -4.126 1.411 1.00 0.00 C ATOM 20 O ARG A 25 7.647 -3.550 2.374 1.00 0.00 O ATOM 21 CB ARG A 25 5.908 -6.287 1.106 1.00 0.00 C ATOM 22 CG ARG A 25 6.741 -7.025 2.184 1.00 0.00 C ATOM 23 CD ARG A 25 7.118 -8.431 1.693 1.00 0.00 C ATOM 24 NE ARG A 25 5.849 -9.206 1.461 1.00 0.00 N ATOM 25 CZ ARG A 25 5.307 -9.942 2.398 1.00 0.00 C ATOM 26 NH1 ARG A 25 5.862 -9.966 3.576 1.00 0.00 N ATOM 27 NH2 ARG A 25 4.226 -10.616 2.125 1.00 0.00 N ATOM 0 H ARG A 25 5.033 -4.378 -0.472 1.00 0.00 H new ATOM 0 HA ARG A 25 5.408 -4.707 2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.913 -6.726 1.035 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.376 -6.398 0.128 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.643 -6.456 2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.170 -7.096 3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.699 -8.369 0.773 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.742 -8.936 2.430 1.00 0.00 H new ATOM 0 HE ARG A 25 5.398 -9.156 0.547 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.703 -9.418 3.755 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.455 -10.533 4.320 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.815 -10.565 1.193 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.791 -11.195 2.843 1.00 0.00 H new ATOM 41 N HIS A 26 7.815 -4.207 0.272 1.00 0.00 N ATOM 42 CA HIS A 26 9.170 -3.594 0.110 1.00 0.00 C ATOM 43 C HIS A 26 9.021 -2.375 -0.800 1.00 0.00 C ATOM 44 O HIS A 26 9.490 -2.364 -1.919 1.00 0.00 O ATOM 45 CB HIS A 26 10.140 -4.643 -0.520 1.00 0.00 C ATOM 46 CG HIS A 26 10.416 -5.830 0.425 1.00 0.00 C ATOM 47 ND1 HIS A 26 11.093 -6.872 0.032 1.00 0.00 N ATOM 48 CD2 HIS A 26 10.035 -5.992 1.738 1.00 0.00 C ATOM 49 CE1 HIS A 26 11.092 -7.612 1.110 1.00 0.00 C ATOM 50 NE2 HIS A 26 10.476 -7.145 2.167 1.00 0.00 N ATOM 0 H HIS A 26 7.451 -4.673 -0.559 1.00 0.00 H new ATOM 0 HA HIS A 26 9.582 -3.287 1.071 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.713 -5.015 -1.451 1.00 0.00 H new ATOM 0 HB3 HIS A 26 11.082 -4.157 -0.773 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.465 -5.282 2.319 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.582 -8.574 1.128 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.368 -7.571 3.087 1.00 0.00 H new ATOM 58 N TYR A 27 8.358 -1.379 -0.273 1.00 0.00 N ATOM 59 CA TYR A 27 8.126 -0.107 -1.037 1.00 0.00 C ATOM 60 C TYR A 27 8.991 0.948 -0.328 1.00 0.00 C ATOM 61 O TYR A 27 10.035 1.339 -0.812 1.00 0.00 O ATOM 62 CB TYR A 27 6.594 0.200 -0.971 1.00 0.00 C ATOM 63 CG TYR A 27 6.140 1.108 -2.129 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.487 2.443 -2.184 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.359 0.588 -3.148 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.061 3.235 -3.232 1.00 0.00 C ATOM 67 CE2 TYR A 27 4.934 1.382 -4.193 1.00 0.00 C ATOM 68 CZ TYR A 27 5.284 2.714 -4.243 1.00 0.00 C ATOM 69 OH TYR A 27 4.868 3.529 -5.276 1.00 0.00 O ATOM 0 H TYR A 27 7.960 -1.389 0.666 1.00 0.00 H new ATOM 0 HA TYR A 27 8.400 -0.144 -2.091 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.035 -0.735 -1.002 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.360 0.680 -0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.096 2.871 -1.402 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.079 -0.455 -3.124 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.341 4.278 -3.259 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.324 0.957 -4.976 1.00 0.00 H new ATOM 0 HH TYR A 27 4.329 3.008 -5.907 1.00 0.00 H new ATOM 79 N LYS A 28 8.548 1.384 0.819 1.00 0.00 N ATOM 80 CA LYS A 28 9.306 2.410 1.615 1.00 0.00 C ATOM 81 C LYS A 28 10.751 1.906 1.774 1.00 0.00 C ATOM 82 O LYS A 28 11.740 2.588 1.560 1.00 0.00 O ATOM 83 CB LYS A 28 8.640 2.559 3.009 1.00 0.00 C ATOM 84 CG LYS A 28 9.413 3.564 3.896 1.00 0.00 C ATOM 85 CD LYS A 28 9.113 5.002 3.465 1.00 0.00 C ATOM 86 CE LYS A 28 10.132 5.917 4.128 1.00 0.00 C ATOM 87 NZ LYS A 28 11.411 5.786 3.363 1.00 0.00 N ATOM 0 H LYS A 28 7.679 1.071 1.251 1.00 0.00 H new ATOM 0 HA LYS A 28 9.300 3.378 1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.610 2.894 2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.603 1.588 3.503 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.134 3.426 4.940 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.484 3.373 3.824 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.168 5.094 2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.101 5.284 3.757 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.784 6.950 4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.278 5.638 5.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.135 6.400 3.789 1.00 0.00 H new ATOM 99 N ASN A 29 10.776 0.654 2.148 1.00 0.00 N ATOM 100 CA ASN A 29 12.049 -0.087 2.387 1.00 0.00 C ATOM 101 C ASN A 29 12.919 -0.252 1.154 1.00 0.00 C ATOM 102 O ASN A 29 14.032 -0.728 1.223 1.00 0.00 O ATOM 103 CB ASN A 29 11.689 -1.472 2.986 1.00 0.00 C ATOM 104 CG ASN A 29 12.773 -1.957 3.955 1.00 0.00 C ATOM 105 OD1 ASN A 29 12.469 -2.647 4.901 1.00 0.00 O ATOM 106 ND2 ASN A 29 14.028 -1.655 3.798 1.00 0.00 N ATOM 0 H ASN A 29 9.936 0.096 2.303 1.00 0.00 H new ATOM 0 HA ASN A 29 12.651 0.506 3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.734 -1.408 3.507 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.565 -2.198 2.182 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.722 -1.998 4.462 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.318 -1.075 3.011 1.00 0.00 H new ATOM 113 N LEU A 30 12.366 0.152 0.061 1.00 0.00 N ATOM 114 CA LEU A 30 13.050 0.084 -1.254 1.00 0.00 C ATOM 115 C LEU A 30 13.515 1.535 -1.464 1.00 0.00 C ATOM 116 O LEU A 30 14.687 1.800 -1.646 1.00 0.00 O ATOM 117 CB LEU A 30 12.000 -0.434 -2.287 1.00 0.00 C ATOM 118 CG LEU A 30 12.145 0.234 -3.656 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.501 -0.109 -4.308 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.015 -0.266 -4.564 1.00 0.00 C ATOM 0 H LEU A 30 11.426 0.545 0.019 1.00 0.00 H new ATOM 0 HA LEU A 30 13.902 -0.590 -1.344 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.108 -1.513 -2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.996 -0.252 -1.902 1.00 0.00 H new ATOM 0 HG LEU A 30 12.093 1.315 -3.524 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.572 0.381 -5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.311 0.237 -3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.579 -1.188 -4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.103 0.201 -5.545 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.085 -1.349 -4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.052 -0.006 -4.124 1.00 0.00 H new ATOM 132 N LEU A 31 12.586 2.458 -1.436 1.00 0.00 N ATOM 133 CA LEU A 31 12.960 3.900 -1.624 1.00 0.00 C ATOM 134 C LEU A 31 14.147 4.242 -0.719 1.00 0.00 C ATOM 135 O LEU A 31 15.061 4.959 -1.069 1.00 0.00 O ATOM 136 CB LEU A 31 11.775 4.821 -1.257 1.00 0.00 C ATOM 137 CG LEU A 31 10.768 4.892 -2.422 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.924 3.614 -2.572 1.00 0.00 C ATOM 139 CD2 LEU A 31 9.835 6.114 -2.242 1.00 0.00 C ATOM 0 H LEU A 31 11.592 2.281 -1.293 1.00 0.00 H new ATOM 0 HA LEU A 31 13.224 4.055 -2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.279 4.446 -0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.142 5.821 -1.024 1.00 0.00 H new ATOM 0 HG LEU A 31 11.355 4.995 -3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.236 3.729 -3.409 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.581 2.764 -2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.357 3.443 -1.657 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.127 6.156 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.290 6.020 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.430 7.027 -2.227 1.00 0.00 H new ATOM 151 N GLU A 32 14.071 3.683 0.452 1.00 0.00 N ATOM 152 CA GLU A 32 15.130 3.894 1.489 1.00 0.00 C ATOM 153 C GLU A 32 16.214 2.809 1.549 1.00 0.00 C ATOM 154 O GLU A 32 16.827 2.639 2.584 1.00 0.00 O ATOM 155 CB GLU A 32 14.398 4.019 2.849 1.00 0.00 C ATOM 156 CG GLU A 32 13.683 5.384 2.873 1.00 0.00 C ATOM 157 CD GLU A 32 12.552 5.425 3.898 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.734 5.146 5.068 1.00 0.00 O ATOM 0 H GLU A 32 13.306 3.075 0.746 1.00 0.00 H new ATOM 0 HA GLU A 32 15.686 4.794 1.226 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.679 3.209 2.972 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.107 3.944 3.673 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.406 6.167 3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.282 5.599 1.883 1.00 0.00 H new ATOM 165 N ARG A 33 16.444 2.115 0.462 1.00 0.00 N ATOM 166 CA ARG A 33 17.503 1.054 0.496 1.00 0.00 C ATOM 167 C ARG A 33 18.820 1.638 -0.062 1.00 0.00 C ATOM 168 O ARG A 33 19.893 1.330 0.416 1.00 0.00 O ATOM 169 CB ARG A 33 17.053 -0.199 -0.351 1.00 0.00 C ATOM 170 CG ARG A 33 16.818 0.043 -1.875 1.00 0.00 C ATOM 171 CD ARG A 33 17.519 -1.060 -2.689 1.00 0.00 C ATOM 172 NE ARG A 33 17.270 -0.794 -4.149 1.00 0.00 N ATOM 173 CZ ARG A 33 16.476 -1.521 -4.904 1.00 0.00 C ATOM 174 NH1 ARG A 33 15.823 -2.526 -4.394 1.00 0.00 N ATOM 175 NH2 ARG A 33 16.354 -1.209 -6.164 1.00 0.00 N ATOM 0 H ARG A 33 15.959 2.230 -0.428 1.00 0.00 H new ATOM 0 HA ARG A 33 17.658 0.728 1.525 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.810 -0.976 -0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.131 -0.589 0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.750 0.046 -2.092 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.204 1.021 -2.162 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.589 -1.065 -2.480 1.00 0.00 H new ATOM 0 HD3 ARG A 33 17.135 -2.041 -2.410 1.00 0.00 H new ATOM 0 HE ARG A 33 17.746 -0.001 -4.579 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.926 -2.752 -3.405 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.208 -3.087 -4.984 1.00 0.00 H new ATOM 0 HH21 ARG A 33 16.869 -0.415 -6.545 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.744 -1.759 -6.769 1.00 0.00 H new ATOM 189 N GLN A 34 18.709 2.473 -1.060 1.00 0.00 N ATOM 190 CA GLN A 34 19.910 3.118 -1.698 1.00 0.00 C ATOM 191 C GLN A 34 21.016 3.604 -0.720 1.00 0.00 C ATOM 192 O GLN A 34 22.190 3.577 -1.041 1.00 0.00 O ATOM 193 CB GLN A 34 19.408 4.313 -2.566 1.00 0.00 C ATOM 194 CG GLN A 34 20.601 4.984 -3.308 1.00 0.00 C ATOM 195 CD GLN A 34 21.326 3.943 -4.169 1.00 0.00 C ATOM 196 OE1 GLN A 34 20.881 3.585 -5.239 1.00 0.00 O ATOM 197 NE2 GLN A 34 22.436 3.419 -3.745 1.00 0.00 N ATOM 0 H GLN A 34 17.818 2.746 -1.474 1.00 0.00 H new ATOM 0 HA GLN A 34 20.397 2.343 -2.290 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.673 3.961 -3.290 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.907 5.045 -1.933 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.240 5.800 -3.934 1.00 0.00 H new ATOM 0 HG3 GLN A 34 21.293 5.418 -2.586 1.00 0.00 H new ATOM 0 HE21 GLN A 34 22.826 3.707 -2.848 1.00 0.00 H new ATOM 0 HE22 GLN A 34 22.918 2.719 -4.309 1.00 0.00 H new ATOM 206 N ARG A 35 20.605 4.046 0.438 1.00 0.00 N ATOM 207 CA ARG A 35 21.552 4.547 1.474 1.00 0.00 C ATOM 208 C ARG A 35 21.449 3.613 2.698 1.00 0.00 C ATOM 209 O ARG A 35 21.500 4.054 3.830 1.00 0.00 O ATOM 210 CB ARG A 35 21.131 6.022 1.790 1.00 0.00 C ATOM 211 CG ARG A 35 22.134 6.754 2.730 1.00 0.00 C ATOM 212 CD ARG A 35 21.663 8.219 2.938 1.00 0.00 C ATOM 213 NE ARG A 35 22.619 8.893 3.888 1.00 0.00 N ATOM 214 CZ ARG A 35 22.259 9.621 4.922 1.00 0.00 C ATOM 215 NH1 ARG A 35 21.000 9.831 5.199 1.00 0.00 N ATOM 216 NH2 ARG A 35 23.203 10.135 5.662 1.00 0.00 N ATOM 0 H ARG A 35 19.624 4.081 0.716 1.00 0.00 H new ATOM 0 HA ARG A 35 22.593 4.547 1.152 1.00 0.00 H new ATOM 0 HB2 ARG A 35 21.046 6.577 0.856 1.00 0.00 H new ATOM 0 HB3 ARG A 35 20.144 6.021 2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 35 22.194 6.239 3.689 1.00 0.00 H new ATOM 0 HG3 ARG A 35 23.134 6.739 2.297 1.00 0.00 H new ATOM 0 HD2 ARG A 35 21.638 8.749 1.986 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.650 8.239 3.341 1.00 0.00 H new ATOM 0 HE ARG A 35 23.618 8.776 3.716 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.273 9.427 4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 35 20.743 10.399 6.006 1.00 0.00 H new ATOM 0 HH21 ARG A 35 24.182 9.966 5.430 1.00 0.00 H new ATOM 0 HH22 ARG A 35 22.962 10.705 6.473 1.00 0.00 H new ATOM 230 N TYR A 36 21.305 2.340 2.429 1.00 0.00 N ATOM 231 CA TYR A 36 21.192 1.334 3.534 1.00 0.00 C ATOM 232 C TYR A 36 22.327 0.304 3.396 1.00 0.00 C ATOM 233 O TYR A 36 22.126 -0.895 3.398 1.00 0.00 O ATOM 234 CB TYR A 36 19.801 0.663 3.418 1.00 0.00 C ATOM 235 CG TYR A 36 19.244 0.374 4.815 1.00 0.00 C ATOM 236 CD1 TYR A 36 18.599 1.376 5.509 1.00 0.00 C ATOM 237 CD2 TYR A 36 19.379 -0.866 5.405 1.00 0.00 C ATOM 238 CE1 TYR A 36 18.098 1.145 6.771 1.00 0.00 C ATOM 239 CE2 TYR A 36 18.876 -1.097 6.671 1.00 0.00 C ATOM 240 CZ TYR A 36 18.233 -0.090 7.361 1.00 0.00 C ATOM 241 OH TYR A 36 17.729 -0.300 8.627 1.00 0.00 O ATOM 0 H TYR A 36 21.260 1.950 1.487 1.00 0.00 H new ATOM 0 HA TYR A 36 21.285 1.803 4.514 1.00 0.00 H new ATOM 0 HB2 TYR A 36 19.118 1.314 2.872 1.00 0.00 H new ATOM 0 HB3 TYR A 36 19.881 -0.264 2.850 1.00 0.00 H new ATOM 0 HD1 TYR A 36 18.486 2.351 5.059 1.00 0.00 H new ATOM 0 HD2 TYR A 36 19.881 -1.661 4.874 1.00 0.00 H new ATOM 0 HE1 TYR A 36 17.595 1.940 7.302 1.00 0.00 H new ATOM 0 HE2 TYR A 36 18.987 -2.072 7.123 1.00 0.00 H new ATOM 0 HH TYR A 36 17.905 -1.225 8.900 1.00 0.00 H new HETATM 251 N NH2 A 37 23.549 0.726 3.276 1.00 0.00 N TER 254 NH2 A 37