USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 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 Set 1.1: A 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 28 THR OG1 : rot -179:sc= 1.03 USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= 0.0233 (180deg=0.00887) USER MOD Single : A 10 ASN : amide:sc= -0.21 K(o=-0.21,f=-2.4!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.155 K(o=-0.16,f=-1.6!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0122 (180deg=-0.377) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.490 -1.402 -2.702 1.00 0.00 N ATOM 17 CA CYS A 2 4.154 -2.647 -3.068 1.00 0.00 C ATOM 18 C CYS A 2 5.402 -2.373 -3.902 1.00 0.00 C ATOM 19 O CYS A 2 5.728 -1.221 -4.193 1.00 0.00 O ATOM 20 CB CYS A 2 3.195 -3.550 -3.846 1.00 0.00 C ATOM 21 SG CYS A 2 2.062 -2.652 -4.954 1.00 0.00 S ATOM 0 HA CYS A 2 4.456 -3.153 -2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.777 -4.258 -4.436 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.607 -4.133 -3.137 1.00 0.00 H new ATOM 26 N LEU A 3 6.096 -3.439 -4.285 1.00 0.00 N ATOM 27 CA LEU A 3 7.309 -3.315 -5.087 1.00 0.00 C ATOM 28 C LEU A 3 6.975 -2.913 -6.520 1.00 0.00 C ATOM 29 O LEU A 3 5.813 -2.928 -6.924 1.00 0.00 O ATOM 30 CB LEU A 3 8.084 -4.633 -5.082 1.00 0.00 C ATOM 31 CG LEU A 3 9.025 -4.855 -3.897 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.536 -4.089 -2.677 1.00 0.00 C ATOM 33 CD2 LEU A 3 9.147 -6.339 -3.583 1.00 0.00 C ATOM 0 H LEU A 3 5.840 -4.399 -4.053 1.00 0.00 H new ATOM 0 HA LEU A 3 7.929 -2.535 -4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.367 -5.453 -5.109 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.669 -4.691 -6.000 1.00 0.00 H new ATOM 0 HG LEU A 3 10.012 -4.479 -4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.218 -4.259 -1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.501 -3.024 -2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.538 -4.435 -2.406 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.820 -6.478 -2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.165 -6.740 -3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.544 -6.863 -4.452 1.00 0.00 H new ATOM 45 N GLU A 4 8.004 -2.556 -7.283 1.00 0.00 N ATOM 46 CA GLU A 4 7.819 -2.151 -8.672 1.00 0.00 C ATOM 47 C GLU A 4 8.605 -3.061 -9.613 1.00 0.00 C ATOM 48 O GLU A 4 9.188 -4.057 -9.185 1.00 0.00 O ATOM 49 CB GLU A 4 8.256 -0.698 -8.866 1.00 0.00 C ATOM 50 CG GLU A 4 9.713 -0.449 -8.511 1.00 0.00 C ATOM 51 CD GLU A 4 9.899 -0.046 -7.061 1.00 0.00 C ATOM 52 OE1 GLU A 4 8.897 -0.035 -6.316 1.00 0.00 O ATOM 53 OE2 GLU A 4 11.046 0.258 -6.672 1.00 0.00 O ATOM 0 H GLU A 4 8.972 -2.539 -6.963 1.00 0.00 H new ATOM 0 HA GLU A 4 6.759 -2.238 -8.911 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.090 -0.413 -9.905 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.626 -0.053 -8.254 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.291 -1.351 -8.711 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.112 0.334 -9.156 1.00 0.00 H new ATOM 60 N ILE A 5 8.614 -2.710 -10.894 1.00 0.00 N ATOM 61 CA ILE A 5 9.328 -3.493 -11.895 1.00 0.00 C ATOM 62 C ILE A 5 10.835 -3.421 -11.677 1.00 0.00 C ATOM 63 O ILE A 5 11.374 -2.369 -11.334 1.00 0.00 O ATOM 64 CB ILE A 5 9.003 -3.013 -13.322 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.649 -3.563 -13.773 1.00 0.00 C ATOM 66 CG2 ILE A 5 10.101 -3.438 -14.286 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.634 -5.066 -13.946 1.00 0.00 C ATOM 0 H ILE A 5 8.135 -1.889 -11.263 1.00 0.00 H new ATOM 0 HA ILE A 5 8.996 -4.525 -11.784 1.00 0.00 H new ATOM 0 HB ILE A 5 8.949 -1.924 -13.320 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.890 -3.282 -13.043 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.372 -3.094 -14.717 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.857 -3.092 -15.290 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.050 -3.002 -13.972 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.184 -4.525 -14.287 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.642 -5.385 -14.267 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.369 -5.353 -14.698 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.880 -5.544 -12.998 1.00 0.00 H new ATOM 79 N PHE A 6 11.511 -4.547 -11.879 1.00 0.00 N ATOM 80 CA PHE A 6 12.958 -4.612 -11.706 1.00 0.00 C ATOM 81 C PHE A 6 13.335 -4.473 -10.234 1.00 0.00 C ATOM 82 O PHE A 6 14.464 -4.109 -9.902 1.00 0.00 O ATOM 83 CB PHE A 6 13.641 -3.516 -12.525 1.00 0.00 C ATOM 84 CG PHE A 6 15.052 -3.850 -12.915 1.00 0.00 C ATOM 85 CD1 PHE A 6 15.311 -4.841 -13.848 1.00 0.00 C ATOM 86 CD2 PHE A 6 16.120 -3.173 -12.349 1.00 0.00 C ATOM 87 CE1 PHE A 6 16.609 -5.151 -14.208 1.00 0.00 C ATOM 88 CE2 PHE A 6 17.420 -3.478 -12.705 1.00 0.00 C ATOM 89 CZ PHE A 6 17.665 -4.468 -13.637 1.00 0.00 C ATOM 0 H PHE A 6 11.080 -5.427 -12.163 1.00 0.00 H new ATOM 0 HA PHE A 6 13.298 -5.585 -12.060 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.058 -3.331 -13.427 1.00 0.00 H new ATOM 0 HB3 PHE A 6 13.641 -2.590 -11.950 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.489 -5.377 -14.299 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.934 -2.397 -11.621 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.797 -5.927 -14.935 1.00 0.00 H new ATOM 0 HE2 PHE A 6 18.243 -2.943 -12.255 1.00 0.00 H new ATOM 0 HZ PHE A 6 18.680 -4.707 -13.918 1.00 0.00 H new ATOM 99 N LYS A 7 12.383 -4.765 -9.354 1.00 0.00 N ATOM 100 CA LYS A 7 12.613 -4.673 -7.918 1.00 0.00 C ATOM 101 C LYS A 7 12.887 -6.051 -7.322 1.00 0.00 C ATOM 102 O LYS A 7 12.249 -7.035 -7.693 1.00 0.00 O ATOM 103 CB LYS A 7 11.405 -4.037 -7.226 1.00 0.00 C ATOM 104 CG LYS A 7 11.745 -3.363 -5.908 1.00 0.00 C ATOM 105 CD LYS A 7 12.690 -2.191 -6.108 1.00 0.00 C ATOM 106 CE LYS A 7 12.728 -1.290 -4.883 1.00 0.00 C ATOM 107 NZ LYS A 7 13.610 -0.108 -5.091 1.00 0.00 N ATOM 0 H LYS A 7 11.444 -5.068 -9.611 1.00 0.00 H new ATOM 0 HA LYS A 7 13.489 -4.045 -7.755 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.958 -3.302 -7.896 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.652 -4.805 -7.048 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.829 -3.016 -5.429 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.201 -4.088 -5.235 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.693 -2.563 -6.319 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.375 -1.613 -6.977 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.718 -0.953 -4.649 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.081 -1.860 -4.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.800 0.349 -4.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.507 -0.415 -5.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.140 0.569 -5.725 1.00 0.00 H new ATOM 121 N ALA A 8 13.838 -6.111 -6.396 1.00 0.00 N ATOM 122 CA ALA A 8 14.193 -7.367 -5.746 1.00 0.00 C ATOM 123 C ALA A 8 12.954 -8.078 -5.211 1.00 0.00 C ATOM 124 O ALA A 8 12.332 -7.623 -4.251 1.00 0.00 O ATOM 125 CB ALA A 8 15.188 -7.118 -4.623 1.00 0.00 C ATOM 0 H ALA A 8 14.377 -5.305 -6.079 1.00 0.00 H new ATOM 0 HA ALA A 8 14.658 -8.014 -6.490 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.444 -8.065 -4.147 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.090 -6.661 -5.031 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.744 -6.449 -3.885 1.00 0.00 H new ATOM 131 N CYS A 9 12.601 -9.195 -5.838 1.00 0.00 N ATOM 132 CA CYS A 9 11.436 -9.968 -5.425 1.00 0.00 C ATOM 133 C CYS A 9 11.847 -11.359 -4.950 1.00 0.00 C ATOM 134 O CYS A 9 12.773 -11.962 -5.490 1.00 0.00 O ATOM 135 CB CYS A 9 10.441 -10.086 -6.581 1.00 0.00 C ATOM 136 SG CYS A 9 10.961 -11.233 -7.897 1.00 0.00 S ATOM 0 H CYS A 9 13.105 -9.585 -6.634 1.00 0.00 H new ATOM 0 HA CYS A 9 10.960 -9.446 -4.595 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.480 -10.415 -6.186 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.286 -9.098 -7.015 1.00 0.00 H new ATOM 141 N ASN A 10 11.150 -11.861 -3.935 1.00 0.00 N ATOM 142 CA ASN A 10 11.442 -13.180 -3.386 1.00 0.00 C ATOM 143 C ASN A 10 10.161 -13.988 -3.203 1.00 0.00 C ATOM 144 O ASN A 10 9.057 -13.446 -3.151 1.00 0.00 O ATOM 145 CB ASN A 10 12.171 -13.048 -2.048 1.00 0.00 C ATOM 146 CG ASN A 10 13.677 -12.984 -2.213 1.00 0.00 C ATOM 147 OD1 ASN A 10 14.212 -13.327 -3.268 1.00 0.00 O ATOM 148 ND2 ASN A 10 14.368 -12.542 -1.170 1.00 0.00 N ATOM 0 H ASN A 10 10.380 -11.374 -3.477 1.00 0.00 H new ATOM 0 HA ASN A 10 12.085 -13.706 -4.092 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.826 -12.149 -1.537 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.914 -13.895 -1.412 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.384 -12.476 -1.223 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.883 -12.269 -0.316 1.00 0.00 H new ATOM 155 N PRO A 11 10.309 -15.318 -3.102 1.00 0.00 N ATOM 156 CA PRO A 11 9.176 -16.229 -2.922 1.00 0.00 C ATOM 157 C PRO A 11 8.539 -16.097 -1.543 1.00 0.00 C ATOM 158 O PRO A 11 7.349 -16.358 -1.371 1.00 0.00 O ATOM 159 CB PRO A 11 9.805 -17.615 -3.090 1.00 0.00 C ATOM 160 CG PRO A 11 11.237 -17.428 -2.724 1.00 0.00 C ATOM 161 CD PRO A 11 11.596 -16.033 -3.156 1.00 0.00 C ATOM 0 HA PRO A 11 8.371 -16.022 -3.627 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.324 -18.349 -2.444 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.702 -17.975 -4.114 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.385 -17.555 -1.652 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.867 -18.165 -3.222 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.334 -15.584 -2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.021 -16.020 -4.159 1.00 0.00 H new ATOM 169 N SER A 12 9.340 -15.691 -0.563 1.00 0.00 N ATOM 170 CA SER A 12 8.855 -15.527 0.803 1.00 0.00 C ATOM 171 C SER A 12 8.526 -14.065 1.091 1.00 0.00 C ATOM 172 O SER A 12 7.682 -13.762 1.933 1.00 0.00 O ATOM 173 CB SER A 12 9.897 -16.033 1.801 1.00 0.00 C ATOM 174 OG SER A 12 9.317 -16.263 3.073 1.00 0.00 O ATOM 0 H SER A 12 10.328 -15.470 -0.689 1.00 0.00 H new ATOM 0 HA SER A 12 7.943 -16.115 0.911 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.343 -16.956 1.429 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.702 -15.304 1.892 1.00 0.00 H new ATOM 0 HG SER A 12 10.004 -16.587 3.692 1.00 0.00 H new ATOM 180 N ASN A 13 9.199 -13.163 0.384 1.00 0.00 N ATOM 181 CA ASN A 13 8.980 -11.733 0.563 1.00 0.00 C ATOM 182 C ASN A 13 8.313 -11.126 -0.667 1.00 0.00 C ATOM 183 O ASN A 13 8.683 -10.041 -1.116 1.00 0.00 O ATOM 184 CB ASN A 13 10.307 -11.023 0.840 1.00 0.00 C ATOM 185 CG ASN A 13 10.111 -9.638 1.427 1.00 0.00 C ATOM 186 OD1 ASN A 13 9.047 -9.323 1.960 1.00 0.00 O ATOM 187 ND2 ASN A 13 11.139 -8.804 1.330 1.00 0.00 N ATOM 0 H ASN A 13 9.901 -13.397 -0.318 1.00 0.00 H new ATOM 0 HA ASN A 13 8.317 -11.597 1.418 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.901 -11.625 1.527 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.874 -10.945 -0.087 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.066 -7.859 1.706 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.002 -9.109 0.880 1.00 0.00 H new ATOM 194 N ASP A 14 7.327 -11.833 -1.208 1.00 0.00 N ATOM 195 CA ASP A 14 6.606 -11.364 -2.386 1.00 0.00 C ATOM 196 C ASP A 14 5.786 -10.120 -2.061 1.00 0.00 C ATOM 197 O ASP A 14 4.623 -10.217 -1.669 1.00 0.00 O ATOM 198 CB ASP A 14 5.692 -12.467 -2.923 1.00 0.00 C ATOM 199 CG ASP A 14 6.367 -13.311 -3.986 1.00 0.00 C ATOM 200 OD1 ASP A 14 6.973 -12.729 -4.910 1.00 0.00 O ATOM 201 OD2 ASP A 14 6.289 -14.554 -3.893 1.00 0.00 O ATOM 0 H ASP A 14 7.008 -12.733 -0.850 1.00 0.00 H new ATOM 0 HA ASP A 14 7.338 -11.105 -3.151 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.378 -13.108 -2.099 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.790 -12.017 -3.338 1.00 0.00 H new ATOM 206 N GLN A 15 6.400 -8.953 -2.226 1.00 0.00 N ATOM 207 CA GLN A 15 5.726 -7.690 -1.949 1.00 0.00 C ATOM 208 C GLN A 15 5.215 -7.051 -3.236 1.00 0.00 C ATOM 209 O GLN A 15 4.411 -6.119 -3.202 1.00 0.00 O ATOM 210 CB GLN A 15 6.676 -6.728 -1.231 1.00 0.00 C ATOM 211 CG GLN A 15 6.577 -6.794 0.284 1.00 0.00 C ATOM 212 CD GLN A 15 6.904 -5.471 0.948 1.00 0.00 C ATOM 213 OE1 GLN A 15 6.178 -4.489 0.794 1.00 0.00 O ATOM 214 NE2 GLN A 15 8.003 -5.438 1.693 1.00 0.00 N ATOM 0 H GLN A 15 7.362 -8.856 -2.550 1.00 0.00 H new ATOM 0 HA GLN A 15 4.872 -7.897 -1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.700 -6.951 -1.530 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.463 -5.710 -1.557 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.569 -7.098 0.566 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.257 -7.561 0.656 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.576 -6.276 1.794 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.274 -4.575 2.165 1.00 0.00 H new ATOM 223 N CYS A 16 5.685 -7.559 -4.370 1.00 0.00 N ATOM 224 CA CYS A 16 5.277 -7.039 -5.669 1.00 0.00 C ATOM 225 C CYS A 16 3.758 -6.912 -5.751 1.00 0.00 C ATOM 226 O CYS A 16 3.026 -7.624 -5.063 1.00 0.00 O ATOM 227 CB CYS A 16 5.784 -7.949 -6.789 1.00 0.00 C ATOM 228 SG CYS A 16 6.385 -7.056 -8.259 1.00 0.00 S ATOM 0 H CYS A 16 6.350 -8.331 -4.415 1.00 0.00 H new ATOM 0 HA CYS A 16 5.715 -6.048 -5.789 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.590 -8.571 -6.400 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.980 -8.621 -7.089 1.00 0.00 H new ATOM 233 N CYS A 17 3.291 -5.999 -6.597 1.00 0.00 N ATOM 234 CA CYS A 17 1.861 -5.777 -6.769 1.00 0.00 C ATOM 235 C CYS A 17 1.231 -6.900 -7.588 1.00 0.00 C ATOM 236 O CYS A 17 1.169 -6.831 -8.815 1.00 0.00 O ATOM 237 CB CYS A 17 1.611 -4.431 -7.453 1.00 0.00 C ATOM 238 SG CYS A 17 2.645 -3.072 -6.820 1.00 0.00 S ATOM 0 H CYS A 17 3.883 -5.401 -7.174 1.00 0.00 H new ATOM 0 HA CYS A 17 1.399 -5.767 -5.782 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.789 -4.541 -8.523 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.562 -4.162 -7.330 1.00 0.00 H new ATOM 243 N LYS A 18 0.763 -7.936 -6.899 1.00 0.00 N ATOM 244 CA LYS A 18 0.136 -9.074 -7.559 1.00 0.00 C ATOM 245 C LYS A 18 -1.353 -8.825 -7.777 1.00 0.00 C ATOM 246 O LYS A 18 -2.074 -9.697 -8.262 1.00 0.00 O ATOM 247 CB LYS A 18 0.335 -10.345 -6.730 1.00 0.00 C ATOM 248 CG LYS A 18 1.619 -11.089 -7.055 1.00 0.00 C ATOM 249 CD LYS A 18 1.394 -12.149 -8.120 1.00 0.00 C ATOM 250 CE LYS A 18 1.077 -13.502 -7.501 1.00 0.00 C ATOM 251 NZ LYS A 18 -0.382 -13.671 -7.254 1.00 0.00 N ATOM 0 H LYS A 18 0.807 -8.010 -5.883 1.00 0.00 H new ATOM 0 HA LYS A 18 0.611 -9.204 -8.531 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.335 -10.082 -5.672 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.512 -11.011 -6.893 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.374 -10.381 -7.398 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.008 -11.557 -6.151 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.574 -11.844 -8.771 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.283 -12.233 -8.745 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.428 -14.295 -8.162 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.619 -13.607 -6.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.593 -14.677 -7.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.658 -13.121 -6.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.915 -13.334 -8.081 1.00 0.00 H new ATOM 265 N SER A 19 -1.807 -7.628 -7.417 1.00 0.00 N ATOM 266 CA SER A 19 -3.211 -7.265 -7.571 1.00 0.00 C ATOM 267 C SER A 19 -3.417 -6.408 -8.816 1.00 0.00 C ATOM 268 O SER A 19 -4.543 -6.044 -9.153 1.00 0.00 O ATOM 269 CB SER A 19 -3.704 -6.513 -6.333 1.00 0.00 C ATOM 270 OG SER A 19 -5.091 -6.718 -6.131 1.00 0.00 O ATOM 0 H SER A 19 -1.223 -6.894 -7.017 1.00 0.00 H new ATOM 0 HA SER A 19 -3.788 -8.183 -7.683 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.152 -6.849 -5.455 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.503 -5.448 -6.447 1.00 0.00 H new ATOM 0 HG SER A 19 -5.381 -6.228 -5.333 1.00 0.00 H new ATOM 276 N SER A 20 -2.319 -6.089 -9.495 1.00 0.00 N ATOM 277 CA SER A 20 -2.378 -5.271 -10.701 1.00 0.00 C ATOM 278 C SER A 20 -1.946 -6.075 -11.924 1.00 0.00 C ATOM 279 O SER A 20 -2.779 -6.589 -12.670 1.00 0.00 O ATOM 280 CB SER A 20 -1.488 -4.036 -10.549 1.00 0.00 C ATOM 281 OG SER A 20 -2.233 -2.926 -10.076 1.00 0.00 O ATOM 0 H SER A 20 -1.379 -6.384 -9.231 1.00 0.00 H new ATOM 0 HA SER A 20 -3.410 -4.951 -10.843 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.674 -4.253 -9.857 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.034 -3.791 -11.509 1.00 0.00 H new ATOM 0 HG SER A 20 -1.642 -2.150 -9.986 1.00 0.00 H new ATOM 287 N LYS A 21 -0.636 -6.179 -12.123 1.00 0.00 N ATOM 288 CA LYS A 21 -0.090 -6.920 -13.254 1.00 0.00 C ATOM 289 C LYS A 21 1.387 -7.234 -13.037 1.00 0.00 C ATOM 290 O LYS A 21 2.121 -7.503 -13.989 1.00 0.00 O ATOM 291 CB LYS A 21 -0.269 -6.122 -14.548 1.00 0.00 C ATOM 292 CG LYS A 21 0.124 -4.661 -14.420 1.00 0.00 C ATOM 293 CD LYS A 21 -1.097 -3.763 -14.315 1.00 0.00 C ATOM 294 CE LYS A 21 -1.531 -3.250 -15.679 1.00 0.00 C ATOM 295 NZ LYS A 21 -3.002 -3.030 -15.747 1.00 0.00 N ATOM 0 H LYS A 21 0.067 -5.759 -11.515 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.635 -7.861 -13.337 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.328 -6.583 -15.335 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.311 -6.183 -14.862 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.752 -4.528 -13.539 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.720 -4.367 -15.284 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.917 -4.314 -13.855 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.874 -2.919 -13.662 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.014 -2.316 -15.897 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.235 -3.965 -16.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.257 -2.680 -16.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.496 -3.927 -15.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.282 -2.329 -15.032 1.00 0.00 H new ATOM 309 N LEU A 22 1.816 -7.199 -11.780 1.00 0.00 N ATOM 310 CA LEU A 22 3.205 -7.481 -11.438 1.00 0.00 C ATOM 311 C LEU A 22 3.351 -8.887 -10.865 1.00 0.00 C ATOM 312 O LEU A 22 2.516 -9.338 -10.081 1.00 0.00 O ATOM 313 CB LEU A 22 3.722 -6.452 -10.431 1.00 0.00 C ATOM 314 CG LEU A 22 3.271 -5.008 -10.655 1.00 0.00 C ATOM 315 CD1 LEU A 22 4.043 -4.061 -9.751 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.445 -4.615 -12.115 1.00 0.00 C ATOM 0 H LEU A 22 1.222 -6.978 -10.981 1.00 0.00 H new ATOM 0 HA LEU A 22 3.798 -7.417 -12.351 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.407 -6.759 -9.434 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.812 -6.477 -10.443 1.00 0.00 H new ATOM 0 HG LEU A 22 2.213 -4.935 -10.403 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.708 -3.038 -9.925 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.867 -4.328 -8.709 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.108 -4.136 -9.970 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.119 -3.584 -12.256 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.495 -4.705 -12.393 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.846 -5.274 -12.743 1.00 0.00 H new ATOM 328 N VAL A 23 4.417 -9.574 -11.262 1.00 0.00 N ATOM 329 CA VAL A 23 4.674 -10.928 -10.785 1.00 0.00 C ATOM 330 C VAL A 23 6.171 -11.211 -10.714 1.00 0.00 C ATOM 331 O VAL A 23 6.911 -10.939 -11.659 1.00 0.00 O ATOM 332 CB VAL A 23 4.007 -11.979 -11.693 1.00 0.00 C ATOM 333 CG1 VAL A 23 2.498 -11.794 -11.703 1.00 0.00 C ATOM 334 CG2 VAL A 23 4.572 -11.899 -13.103 1.00 0.00 C ATOM 0 H VAL A 23 5.116 -9.216 -11.912 1.00 0.00 H new ATOM 0 HA VAL A 23 4.246 -10.998 -9.785 1.00 0.00 H new ATOM 0 HB VAL A 23 4.225 -12.970 -11.295 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.044 -12.545 -12.349 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.111 -11.905 -10.690 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.256 -10.799 -12.077 1.00 0.00 H new ATOM 0 HG21 VAL A 23 4.090 -12.648 -13.731 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.386 -10.907 -13.514 1.00 0.00 H new ATOM 0 HG23 VAL A 23 5.646 -12.085 -13.076 1.00 0.00 H new ATOM 344 N CYS A 24 6.610 -11.759 -9.586 1.00 0.00 N ATOM 345 CA CYS A 24 8.019 -12.080 -9.389 1.00 0.00 C ATOM 346 C CYS A 24 8.516 -13.032 -10.473 1.00 0.00 C ATOM 347 O CYS A 24 8.127 -14.200 -10.514 1.00 0.00 O ATOM 348 CB CYS A 24 8.234 -12.703 -8.009 1.00 0.00 C ATOM 349 SG CYS A 24 9.984 -12.964 -7.575 1.00 0.00 S ATOM 0 H CYS A 24 6.010 -11.990 -8.794 1.00 0.00 H new ATOM 0 HA CYS A 24 8.590 -11.154 -9.454 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.776 -12.060 -7.257 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.714 -13.660 -7.969 1.00 0.00 H new ATOM 354 N SER A 25 9.379 -12.526 -11.348 1.00 0.00 N ATOM 355 CA SER A 25 9.927 -13.330 -12.434 1.00 0.00 C ATOM 356 C SER A 25 10.493 -14.645 -11.904 1.00 0.00 C ATOM 357 O SER A 25 11.189 -14.669 -10.889 1.00 0.00 O ATOM 358 CB SER A 25 11.019 -12.553 -13.171 1.00 0.00 C ATOM 359 OG SER A 25 11.065 -12.913 -14.541 1.00 0.00 O ATOM 0 H SER A 25 9.714 -11.563 -11.326 1.00 0.00 H new ATOM 0 HA SER A 25 9.119 -13.556 -13.130 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.833 -11.483 -13.079 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.986 -12.750 -12.707 1.00 0.00 H new ATOM 0 HG SER A 25 11.770 -12.401 -14.990 1.00 0.00 H new ATOM 365 N ARG A 26 10.187 -15.735 -12.599 1.00 0.00 N ATOM 366 CA ARG A 26 10.663 -17.054 -12.200 1.00 0.00 C ATOM 367 C ARG A 26 12.121 -17.252 -12.604 1.00 0.00 C ATOM 368 O ARG A 26 12.895 -17.886 -11.886 1.00 0.00 O ATOM 369 CB ARG A 26 9.796 -18.145 -12.830 1.00 0.00 C ATOM 370 CG ARG A 26 9.774 -18.104 -14.350 1.00 0.00 C ATOM 371 CD ARG A 26 8.826 -19.146 -14.922 1.00 0.00 C ATOM 372 NE ARG A 26 9.444 -20.467 -14.996 1.00 0.00 N ATOM 373 CZ ARG A 26 8.875 -21.512 -15.585 1.00 0.00 C ATOM 374 NH1 ARG A 26 7.680 -21.392 -16.148 1.00 0.00 N ATOM 375 NH2 ARG A 26 9.500 -22.682 -15.611 1.00 0.00 N ATOM 0 H ARG A 26 9.612 -15.731 -13.441 1.00 0.00 H new ATOM 0 HA ARG A 26 10.592 -17.124 -11.115 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.161 -19.120 -12.507 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.776 -18.047 -12.458 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.470 -17.112 -14.684 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.780 -18.275 -14.734 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.930 -19.199 -14.303 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.508 -18.838 -15.918 1.00 0.00 H new ATOM 0 HE ARG A 26 10.363 -20.594 -14.572 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.195 -20.495 -16.129 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.246 -22.197 -16.600 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.418 -22.779 -15.178 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.062 -23.484 -16.064 1.00 0.00 H new ATOM 389 N LYS A 27 12.490 -16.704 -13.757 1.00 0.00 N ATOM 390 CA LYS A 27 13.854 -16.818 -14.257 1.00 0.00 C ATOM 391 C LYS A 27 14.789 -15.871 -13.511 1.00 0.00 C ATOM 392 O LYS A 27 15.782 -16.299 -12.920 1.00 0.00 O ATOM 393 CB LYS A 27 13.897 -16.516 -15.757 1.00 0.00 C ATOM 394 CG LYS A 27 13.545 -17.710 -16.628 1.00 0.00 C ATOM 395 CD LYS A 27 14.776 -18.531 -16.972 1.00 0.00 C ATOM 396 CE LYS A 27 15.063 -19.580 -15.909 1.00 0.00 C ATOM 397 NZ LYS A 27 15.816 -20.739 -16.462 1.00 0.00 N ATOM 0 H LYS A 27 11.862 -16.176 -14.363 1.00 0.00 H new ATOM 0 HA LYS A 27 14.191 -17.841 -14.088 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.206 -15.702 -15.975 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.895 -16.166 -16.020 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.820 -18.338 -16.110 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.069 -17.364 -17.546 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.631 -19.019 -17.936 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.637 -17.871 -17.075 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.635 -19.129 -15.099 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.124 -19.929 -15.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.992 -21.431 -15.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.259 -21.186 -17.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.724 -20.411 -16.849 1.00 0.00 H new ATOM 411 N THR A 28 14.464 -14.582 -13.539 1.00 0.00 N ATOM 412 CA THR A 28 15.274 -13.575 -12.865 1.00 0.00 C ATOM 413 C THR A 28 14.850 -13.413 -11.410 1.00 0.00 C ATOM 414 O THR A 28 13.830 -13.956 -10.986 1.00 0.00 O ATOM 415 CB THR A 28 15.175 -12.210 -13.572 1.00 0.00 C ATOM 416 OG1 THR A 28 13.856 -11.675 -13.423 1.00 0.00 O ATOM 417 CG2 THR A 28 15.511 -12.341 -15.050 1.00 0.00 C ATOM 0 H THR A 28 13.645 -14.211 -14.021 1.00 0.00 H new ATOM 0 HA THR A 28 16.307 -13.922 -12.903 1.00 0.00 H new ATOM 0 HB THR A 28 15.894 -11.534 -13.110 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.796 -10.817 -13.892 1.00 0.00 H new ATOM 0 HG21 THR A 28 15.434 -11.365 -15.528 1.00 0.00 H new ATOM 0 HG22 THR A 28 16.527 -12.720 -15.160 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.813 -13.032 -15.522 1.00 0.00 H new ATOM 425 N ARG A 29 15.639 -12.661 -10.649 1.00 0.00 N ATOM 426 CA ARG A 29 15.345 -12.428 -9.240 1.00 0.00 C ATOM 427 C ARG A 29 14.550 -11.138 -9.057 1.00 0.00 C ATOM 428 O ARG A 29 14.102 -10.825 -7.954 1.00 0.00 O ATOM 429 CB ARG A 29 16.641 -12.360 -8.431 1.00 0.00 C ATOM 430 CG ARG A 29 16.477 -12.785 -6.981 1.00 0.00 C ATOM 431 CD ARG A 29 17.780 -12.645 -6.209 1.00 0.00 C ATOM 432 NE ARG A 29 17.866 -13.597 -5.104 1.00 0.00 N ATOM 433 CZ ARG A 29 18.225 -14.867 -5.255 1.00 0.00 C ATOM 434 NH1 ARG A 29 18.529 -15.335 -6.458 1.00 0.00 N ATOM 435 NH2 ARG A 29 18.280 -15.671 -4.201 1.00 0.00 N ATOM 0 H ARG A 29 16.486 -12.203 -10.985 1.00 0.00 H new ATOM 0 HA ARG A 29 14.742 -13.261 -8.878 1.00 0.00 H new ATOM 0 HB2 ARG A 29 17.389 -12.996 -8.905 1.00 0.00 H new ATOM 0 HB3 ARG A 29 17.025 -11.340 -8.461 1.00 0.00 H new ATOM 0 HG2 ARG A 29 15.705 -12.178 -6.508 1.00 0.00 H new ATOM 0 HG3 ARG A 29 16.138 -13.820 -6.940 1.00 0.00 H new ATOM 0 HD2 ARG A 29 18.621 -12.798 -6.886 1.00 0.00 H new ATOM 0 HD3 ARG A 29 17.864 -11.630 -5.821 1.00 0.00 H new ATOM 0 HE ARG A 29 17.638 -13.269 -4.166 1.00 0.00 H new ATOM 0 HH11 ARG A 29 18.487 -14.719 -7.270 1.00 0.00 H new ATOM 0 HH12 ARG A 29 18.804 -16.311 -6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 29 18.047 -15.314 -3.274 1.00 0.00 H new ATOM 0 HH22 ARG A 29 18.556 -16.646 -4.317 1.00 0.00 H new ATOM 449 N TRP A 30 14.381 -10.394 -10.144 1.00 0.00 N ATOM 450 CA TRP A 30 13.642 -9.138 -10.103 1.00 0.00 C ATOM 451 C TRP A 30 12.223 -9.324 -10.629 1.00 0.00 C ATOM 452 O TRP A 30 11.988 -10.111 -11.547 1.00 0.00 O ATOM 453 CB TRP A 30 14.366 -8.069 -10.923 1.00 0.00 C ATOM 454 CG TRP A 30 14.711 -8.516 -12.311 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.837 -8.791 -13.324 1.00 0.00 C ATOM 456 CD2 TRP A 30 16.023 -8.743 -12.837 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.527 -9.175 -14.449 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.869 -9.153 -14.176 1.00 0.00 C ATOM 459 CE3 TRP A 30 17.312 -8.638 -12.309 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.957 -9.458 -14.990 1.00 0.00 C ATOM 461 CZ3 TRP A 30 18.390 -8.941 -13.118 1.00 0.00 C ATOM 462 CH2 TRP A 30 18.208 -9.346 -14.447 1.00 0.00 C ATOM 0 H TRP A 30 14.746 -10.639 -11.065 1.00 0.00 H new ATOM 0 HA TRP A 30 13.585 -8.813 -9.064 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.739 -7.179 -10.981 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.280 -7.781 -10.404 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.762 -8.718 -13.252 1.00 0.00 H new ATOM 0 HE1 TRP A 30 14.108 -9.434 -15.342 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.463 -8.325 -11.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.818 -9.772 -16.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.391 -8.864 -12.719 1.00 0.00 H new ATOM 0 HH2 TRP A 30 19.071 -9.574 -15.054 1.00 0.00 H new ATOM 473 N CYS A 31 11.278 -8.596 -10.042 1.00 0.00 N ATOM 474 CA CYS A 31 9.882 -8.681 -10.451 1.00 0.00 C ATOM 475 C CYS A 31 9.704 -8.192 -11.886 1.00 0.00 C ATOM 476 O CYS A 31 10.386 -7.267 -12.326 1.00 0.00 O ATOM 477 CB CYS A 31 9.001 -7.860 -9.508 1.00 0.00 C ATOM 478 SG CYS A 31 7.253 -8.373 -9.487 1.00 0.00 S ATOM 0 H CYS A 31 11.455 -7.940 -9.281 1.00 0.00 H new ATOM 0 HA CYS A 31 9.579 -9.727 -10.402 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.402 -7.934 -8.497 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.057 -6.811 -9.797 1.00 0.00 H new ATOM 483 N ALA A 32 8.783 -8.819 -12.610 1.00 0.00 N ATOM 484 CA ALA A 32 8.513 -8.446 -13.993 1.00 0.00 C ATOM 485 C ALA A 32 7.025 -8.199 -14.215 1.00 0.00 C ATOM 486 O ALA A 32 6.220 -8.328 -13.292 1.00 0.00 O ATOM 487 CB ALA A 32 9.018 -9.525 -14.938 1.00 0.00 C ATOM 0 H ALA A 32 8.211 -9.588 -12.261 1.00 0.00 H new ATOM 0 HA ALA A 32 9.043 -7.517 -14.203 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.810 -9.234 -15.967 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.093 -9.650 -14.806 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.514 -10.466 -14.718 1.00 0.00 H new ATOM 493 N TYR A 33 6.666 -7.843 -15.443 1.00 0.00 N ATOM 494 CA TYR A 33 5.274 -7.575 -15.786 1.00 0.00 C ATOM 495 C TYR A 33 4.486 -8.875 -15.916 1.00 0.00 C ATOM 496 O TYR A 33 5.027 -9.963 -15.726 1.00 0.00 O ATOM 497 CB TYR A 33 5.192 -6.782 -17.091 1.00 0.00 C ATOM 498 CG TYR A 33 5.338 -5.289 -16.902 1.00 0.00 C ATOM 499 CD1 TYR A 33 4.351 -4.551 -16.260 1.00 0.00 C ATOM 500 CD2 TYR A 33 6.461 -4.616 -17.367 1.00 0.00 C ATOM 501 CE1 TYR A 33 4.479 -3.186 -16.086 1.00 0.00 C ATOM 502 CE2 TYR A 33 6.598 -3.253 -17.197 1.00 0.00 C ATOM 503 CZ TYR A 33 5.605 -2.542 -16.556 1.00 0.00 C ATOM 504 OH TYR A 33 5.737 -1.183 -16.385 1.00 0.00 O ATOM 0 H TYR A 33 7.320 -7.733 -16.218 1.00 0.00 H new ATOM 0 HA TYR A 33 4.835 -6.984 -14.982 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.971 -7.132 -17.769 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.235 -6.987 -17.572 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.469 -5.053 -15.891 1.00 0.00 H new ATOM 0 HD2 TYR A 33 7.240 -5.169 -17.870 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.702 -2.627 -15.585 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.478 -2.746 -17.564 1.00 0.00 H new ATOM 0 HH TYR A 33 6.587 -0.886 -16.772 1.00 0.00 H new