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 (5 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= -1.49 K(o=-1.5,f=-2.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.257 (180deg=-0.257) USER MOD Single : A 29 ASN : amide:sc= 0.947 K(o=0.95,f=0) USER MOD Single : A 34 GLN : amide:sc= -0.964 K(o=-0.96,f=-2.2!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 1.713 1.600 -1.597 1.00 0.00 C HETATM 2 O ACE A 23 1.670 2.369 -2.537 1.00 0.00 O HETATM 3 CH3 ACE A 23 0.990 0.263 -1.665 1.00 0.00 C HETATM 0 H1 ACE A 23 1.711 -0.547 -1.550 1.00 0.00 H new HETATM 0 H2 ACE A 23 0.251 0.208 -0.866 1.00 0.00 H new HETATM 0 H3 ACE A 23 0.490 0.169 -2.629 1.00 0.00 H new ATOM 7 N ALA A 24 2.389 1.868 -0.509 1.00 0.00 N ATOM 8 CA ALA A 24 3.113 3.174 -0.397 1.00 0.00 C ATOM 9 C ALA A 24 4.486 3.052 -1.076 1.00 0.00 C ATOM 10 O ALA A 24 5.507 3.337 -0.488 1.00 0.00 O ATOM 11 CB ALA A 24 3.268 3.514 1.100 1.00 0.00 C ATOM 0 H ALA A 24 2.472 1.249 0.298 1.00 0.00 H new ATOM 0 HA ALA A 24 2.557 3.971 -0.891 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.794 4.463 1.205 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.283 3.592 1.559 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.837 2.727 1.595 1.00 0.00 H new ATOM 17 N ARG A 25 4.460 2.622 -2.310 1.00 0.00 N ATOM 18 CA ARG A 25 5.697 2.436 -3.143 1.00 0.00 C ATOM 19 C ARG A 25 6.941 3.266 -2.757 1.00 0.00 C ATOM 20 O ARG A 25 8.024 2.732 -2.632 1.00 0.00 O ATOM 21 CB ARG A 25 5.278 2.685 -4.640 1.00 0.00 C ATOM 22 CG ARG A 25 4.561 4.049 -4.944 1.00 0.00 C ATOM 23 CD ARG A 25 5.569 5.110 -5.469 1.00 0.00 C ATOM 24 NE ARG A 25 4.774 6.243 -6.077 1.00 0.00 N ATOM 25 CZ ARG A 25 4.949 6.708 -7.295 1.00 0.00 C ATOM 26 NH1 ARG A 25 5.868 6.199 -8.068 1.00 0.00 N ATOM 27 NH2 ARG A 25 4.185 7.688 -7.697 1.00 0.00 N ATOM 0 H ARG A 25 3.598 2.381 -2.798 1.00 0.00 H new ATOM 0 HA ARG A 25 6.049 1.420 -2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.172 2.623 -5.260 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.618 1.875 -4.950 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.775 3.893 -5.683 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.078 4.419 -4.039 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.196 5.477 -4.656 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.235 4.670 -6.211 1.00 0.00 H new ATOM 0 HE ARG A 25 4.051 6.677 -5.503 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.455 5.437 -7.729 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.000 6.563 -9.012 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.476 8.072 -7.072 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.297 8.070 -8.636 1.00 0.00 H new ATOM 41 N HIS A 26 6.791 4.549 -2.570 1.00 0.00 N ATOM 42 CA HIS A 26 7.973 5.402 -2.192 1.00 0.00 C ATOM 43 C HIS A 26 8.769 4.881 -0.993 1.00 0.00 C ATOM 44 O HIS A 26 9.960 5.094 -0.859 1.00 0.00 O ATOM 45 CB HIS A 26 7.496 6.829 -1.876 1.00 0.00 C ATOM 46 CG HIS A 26 7.015 7.490 -3.166 1.00 0.00 C ATOM 47 ND1 HIS A 26 7.807 7.651 -4.183 1.00 0.00 N ATOM 48 CD2 HIS A 26 5.768 7.983 -3.449 1.00 0.00 C ATOM 49 CE1 HIS A 26 7.012 8.234 -5.041 1.00 0.00 C ATOM 50 NE2 HIS A 26 5.778 8.462 -4.665 1.00 0.00 N ATOM 0 H HIS A 26 5.907 5.050 -2.660 1.00 0.00 H new ATOM 0 HA HIS A 26 8.643 5.377 -3.051 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.690 6.803 -1.143 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.308 7.408 -1.436 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.920 7.977 -2.780 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.359 8.517 -6.024 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.020 8.901 -5.187 1.00 0.00 H new ATOM 58 N TYR A 27 8.037 4.196 -0.176 1.00 0.00 N ATOM 59 CA TYR A 27 8.560 3.583 1.081 1.00 0.00 C ATOM 60 C TYR A 27 9.208 2.227 0.920 1.00 0.00 C ATOM 61 O TYR A 27 9.696 1.641 1.870 1.00 0.00 O ATOM 62 CB TYR A 27 7.382 3.492 2.086 1.00 0.00 C ATOM 63 CG TYR A 27 7.601 4.494 3.216 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.874 5.817 2.938 1.00 0.00 C ATOM 65 CD2 TYR A 27 7.530 4.081 4.530 1.00 0.00 C ATOM 66 CE1 TYR A 27 8.074 6.713 3.958 1.00 0.00 C ATOM 67 CE2 TYR A 27 7.730 4.980 5.552 1.00 0.00 C ATOM 68 CZ TYR A 27 8.004 6.302 5.267 1.00 0.00 C ATOM 69 OH TYR A 27 8.214 7.221 6.268 1.00 0.00 O ATOM 0 H TYR A 27 7.044 4.023 -0.331 1.00 0.00 H new ATOM 0 HA TYR A 27 9.364 4.227 1.436 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.440 3.700 1.579 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.311 2.482 2.489 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.931 6.150 1.912 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.316 3.047 4.758 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.288 7.747 3.730 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.672 4.651 6.579 1.00 0.00 H new ATOM 0 HH TYR A 27 8.131 6.780 7.139 1.00 0.00 H new ATOM 79 N LYS A 28 9.207 1.777 -0.293 1.00 0.00 N ATOM 80 CA LYS A 28 9.823 0.447 -0.581 1.00 0.00 C ATOM 81 C LYS A 28 11.321 0.698 -0.312 1.00 0.00 C ATOM 82 O LYS A 28 12.013 -0.089 0.308 1.00 0.00 O ATOM 83 CB LYS A 28 9.556 0.069 -2.061 1.00 0.00 C ATOM 84 CG LYS A 28 9.189 -1.433 -2.135 1.00 0.00 C ATOM 85 CD LYS A 28 9.259 -1.964 -3.585 1.00 0.00 C ATOM 86 CE LYS A 28 10.695 -1.819 -4.113 1.00 0.00 C ATOM 87 NZ LYS A 28 11.589 -2.275 -3.000 1.00 0.00 N ATOM 0 H LYS A 28 8.812 2.262 -1.099 1.00 0.00 H new ATOM 0 HA LYS A 28 9.430 -0.376 0.016 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.746 0.676 -2.465 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.439 0.272 -2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.868 -2.006 -1.504 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.184 -1.583 -1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.952 -3.009 -3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.568 -1.410 -4.221 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.845 -2.423 -5.007 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.908 -0.786 -4.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.582 -2.200 -3.299 1.00 0.00 H new ATOM 99 N ASN A 29 11.751 1.825 -0.824 1.00 0.00 N ATOM 100 CA ASN A 29 13.167 2.301 -0.690 1.00 0.00 C ATOM 101 C ASN A 29 13.757 1.958 0.686 1.00 0.00 C ATOM 102 O ASN A 29 14.742 1.258 0.805 1.00 0.00 O ATOM 103 CB ASN A 29 13.220 3.834 -0.882 1.00 0.00 C ATOM 104 CG ASN A 29 13.100 4.202 -2.358 1.00 0.00 C ATOM 105 OD1 ASN A 29 13.972 3.904 -3.145 1.00 0.00 O ATOM 106 ND2 ASN A 29 12.056 4.843 -2.784 1.00 0.00 N ATOM 0 H ASN A 29 11.154 2.461 -1.352 1.00 0.00 H new ATOM 0 HA ASN A 29 13.756 1.795 -1.455 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.413 4.303 -0.319 1.00 0.00 H new ATOM 0 HB3 ASN A 29 14.156 4.223 -0.481 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.977 5.090 -3.770 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.314 5.100 -2.133 1.00 0.00 H new ATOM 113 N LEU A 30 13.112 2.474 1.697 1.00 0.00 N ATOM 114 CA LEU A 30 13.554 2.244 3.108 1.00 0.00 C ATOM 115 C LEU A 30 13.807 0.761 3.406 1.00 0.00 C ATOM 116 O LEU A 30 14.896 0.360 3.778 1.00 0.00 O ATOM 117 CB LEU A 30 12.465 2.799 4.050 1.00 0.00 C ATOM 118 CG LEU A 30 12.168 4.293 3.735 1.00 0.00 C ATOM 119 CD1 LEU A 30 11.072 4.771 4.686 1.00 0.00 C ATOM 120 CD2 LEU A 30 13.421 5.170 3.938 1.00 0.00 C ATOM 0 H LEU A 30 12.280 3.057 1.605 1.00 0.00 H new ATOM 0 HA LEU A 30 14.502 2.758 3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.553 2.212 3.943 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.789 2.699 5.086 1.00 0.00 H new ATOM 0 HG LEU A 30 11.857 4.379 2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.846 5.818 4.484 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.174 4.171 4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.413 4.666 5.716 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.179 6.208 3.710 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.754 5.094 4.973 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.216 4.828 3.275 1.00 0.00 H new ATOM 132 N ILE A 31 12.775 -0.013 3.214 1.00 0.00 N ATOM 133 CA ILE A 31 12.872 -1.481 3.467 1.00 0.00 C ATOM 134 C ILE A 31 13.880 -2.094 2.484 1.00 0.00 C ATOM 135 O ILE A 31 14.449 -3.143 2.709 1.00 0.00 O ATOM 136 CB ILE A 31 11.443 -2.096 3.295 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.385 -1.365 4.201 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.466 -3.603 3.657 1.00 0.00 C ATOM 139 CD1 ILE A 31 10.738 -1.438 5.713 1.00 0.00 C ATOM 0 H ILE A 31 11.863 0.309 2.891 1.00 0.00 H new ATOM 0 HA ILE A 31 13.225 -1.691 4.477 1.00 0.00 H new ATOM 0 HB ILE A 31 11.153 -1.966 2.252 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.314 -0.320 3.899 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.404 -1.811 4.039 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.467 -4.022 3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.162 -4.125 3.000 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.785 -3.724 4.692 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.974 -0.917 6.291 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.782 -2.481 6.026 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.706 -0.967 5.884 1.00 0.00 H new ATOM 151 N GLU A 32 14.080 -1.391 1.405 1.00 0.00 N ATOM 152 CA GLU A 32 15.031 -1.853 0.347 1.00 0.00 C ATOM 153 C GLU A 32 16.425 -1.308 0.551 1.00 0.00 C ATOM 154 O GLU A 32 17.276 -1.510 -0.289 1.00 0.00 O ATOM 155 CB GLU A 32 14.530 -1.403 -1.014 1.00 0.00 C ATOM 156 CG GLU A 32 13.262 -2.175 -1.337 1.00 0.00 C ATOM 157 CD GLU A 32 12.483 -1.495 -2.448 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.685 -0.333 -2.760 1.00 0.00 O ATOM 0 H GLU A 32 13.620 -0.503 1.205 1.00 0.00 H new ATOM 0 HA GLU A 32 15.079 -2.940 0.408 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.331 -0.331 -1.010 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.288 -1.583 -1.776 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.517 -3.192 -1.635 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.640 -2.251 -0.445 1.00 0.00 H new ATOM 165 N ARG A 33 16.616 -0.639 1.647 1.00 0.00 N ATOM 166 CA ARG A 33 17.967 -0.080 1.931 1.00 0.00 C ATOM 167 C ARG A 33 18.604 -1.057 2.911 1.00 0.00 C ATOM 168 O ARG A 33 19.755 -1.414 2.783 1.00 0.00 O ATOM 169 CB ARG A 33 17.844 1.340 2.561 1.00 0.00 C ATOM 170 CG ARG A 33 19.248 1.777 3.072 1.00 0.00 C ATOM 171 CD ARG A 33 19.240 3.225 3.584 1.00 0.00 C ATOM 172 NE ARG A 33 19.186 4.163 2.404 1.00 0.00 N ATOM 173 CZ ARG A 33 18.256 5.071 2.212 1.00 0.00 C ATOM 174 NH1 ARG A 33 17.274 5.200 3.060 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.341 5.831 1.154 1.00 0.00 N ATOM 0 H ARG A 33 15.905 -0.454 2.355 1.00 0.00 H new ATOM 0 HA ARG A 33 18.566 0.031 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.471 2.051 1.823 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.128 1.329 3.383 1.00 0.00 H new ATOM 0 HG2 ARG A 33 19.568 1.110 3.872 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.975 1.680 2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.381 3.389 4.235 1.00 0.00 H new ATOM 0 HD3 ARG A 33 20.133 3.419 4.179 1.00 0.00 H new ATOM 0 HE ARG A 33 19.925 4.087 1.705 1.00 0.00 H new ATOM 0 HH11 ARG A 33 17.224 4.594 3.879 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.556 5.907 2.905 1.00 0.00 H new ATOM 0 HH21 ARG A 33 19.116 5.712 0.501 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.633 6.544 0.980 1.00 0.00 H new ATOM 189 N GLN A 34 17.818 -1.460 3.868 1.00 0.00 N ATOM 190 CA GLN A 34 18.281 -2.425 4.923 1.00 0.00 C ATOM 191 C GLN A 34 19.373 -3.405 4.428 1.00 0.00 C ATOM 192 O GLN A 34 20.491 -3.342 4.892 1.00 0.00 O ATOM 193 CB GLN A 34 17.045 -3.215 5.443 1.00 0.00 C ATOM 194 CG GLN A 34 15.977 -2.205 5.968 1.00 0.00 C ATOM 195 CD GLN A 34 14.829 -2.911 6.694 1.00 0.00 C ATOM 196 OE1 GLN A 34 13.708 -2.450 6.683 1.00 0.00 O ATOM 197 NE2 GLN A 34 15.020 -4.016 7.344 1.00 0.00 N ATOM 0 H GLN A 34 16.849 -1.158 3.972 1.00 0.00 H new ATOM 0 HA GLN A 34 18.743 -1.846 5.722 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.625 -3.825 4.643 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.342 -3.896 6.240 1.00 0.00 H new ATOM 0 HG2 GLN A 34 16.452 -1.494 6.645 1.00 0.00 H new ATOM 0 HG3 GLN A 34 15.579 -1.631 5.131 1.00 0.00 H new ATOM 0 HE21 GLN A 34 15.950 -4.435 7.376 1.00 0.00 H new ATOM 0 HE22 GLN A 34 14.241 -4.467 7.823 1.00 0.00 H new ATOM 206 N ARG A 35 19.045 -4.286 3.514 1.00 0.00 N ATOM 207 CA ARG A 35 20.075 -5.255 3.004 1.00 0.00 C ATOM 208 C ARG A 35 20.800 -4.706 1.751 1.00 0.00 C ATOM 209 O ARG A 35 21.718 -5.314 1.239 1.00 0.00 O ATOM 210 CB ARG A 35 19.369 -6.606 2.679 1.00 0.00 C ATOM 211 CG ARG A 35 20.422 -7.759 2.655 1.00 0.00 C ATOM 212 CD ARG A 35 19.714 -9.111 2.404 1.00 0.00 C ATOM 213 NE ARG A 35 20.722 -10.223 2.571 1.00 0.00 N ATOM 214 CZ ARG A 35 21.184 -10.944 1.577 1.00 0.00 C ATOM 215 NH1 ARG A 35 20.800 -10.702 0.357 1.00 0.00 N ATOM 216 NH2 ARG A 35 22.035 -11.893 1.845 1.00 0.00 N ATOM 0 H ARG A 35 18.118 -4.379 3.100 1.00 0.00 H new ATOM 0 HA ARG A 35 20.833 -5.405 3.772 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.603 -6.816 3.426 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.865 -6.541 1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 35 21.160 -7.574 1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.961 -7.791 3.602 1.00 0.00 H new ATOM 0 HD2 ARG A 35 18.888 -9.241 3.104 1.00 0.00 H new ATOM 0 HD3 ARG A 35 19.288 -9.134 1.401 1.00 0.00 H new ATOM 0 HE ARG A 35 21.063 -10.425 3.511 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.137 -9.949 0.171 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.162 -11.265 -0.413 1.00 0.00 H new ATOM 0 HH21 ARG A 35 22.326 -12.060 2.808 1.00 0.00 H new ATOM 0 HH22 ARG A 35 22.410 -12.469 1.092 1.00 0.00 H new ATOM 230 N TYR A 36 20.357 -3.568 1.293 1.00 0.00 N ATOM 231 CA TYR A 36 20.925 -2.887 0.092 1.00 0.00 C ATOM 232 C TYR A 36 21.183 -1.402 0.406 1.00 0.00 C ATOM 233 O TYR A 36 20.518 -0.509 -0.077 1.00 0.00 O ATOM 234 CB TYR A 36 19.920 -3.042 -1.091 1.00 0.00 C ATOM 235 CG TYR A 36 20.361 -4.162 -2.048 1.00 0.00 C ATOM 236 CD1 TYR A 36 21.515 -4.002 -2.789 1.00 0.00 C ATOM 237 CD2 TYR A 36 19.632 -5.327 -2.200 1.00 0.00 C ATOM 238 CE1 TYR A 36 21.934 -4.981 -3.664 1.00 0.00 C ATOM 239 CE2 TYR A 36 20.053 -6.306 -3.076 1.00 0.00 C ATOM 240 CZ TYR A 36 21.204 -6.140 -3.814 1.00 0.00 C ATOM 241 OH TYR A 36 21.605 -7.129 -4.689 1.00 0.00 O ATOM 0 H TYR A 36 19.586 -3.058 1.724 1.00 0.00 H new ATOM 0 HA TYR A 36 21.876 -3.341 -0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 36 18.926 -3.262 -0.702 1.00 0.00 H new ATOM 0 HB3 TYR A 36 19.847 -2.101 -1.636 1.00 0.00 H new ATOM 0 HD1 TYR A 36 22.097 -3.098 -2.682 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.727 -5.472 -1.629 1.00 0.00 H new ATOM 0 HE1 TYR A 36 22.839 -4.839 -4.235 1.00 0.00 H new ATOM 0 HE2 TYR A 36 19.474 -7.211 -3.184 1.00 0.00 H new ATOM 0 HH TYR A 36 20.966 -7.871 -4.659 1.00 0.00 H new HETATM 251 N NH2 A 37 22.143 -1.084 1.221 1.00 0.00 N TER 254 NH2 A 37