USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 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=-0.000988 USER MOD Set 1.2: A 28 THR OG1 : rot 157:sc= 0.842 USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.0317 (180deg=-0.218) USER MOD Single : A 10 ASN : amide:sc= -1.3 X(o=-1.3,f=-1.6!) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0479 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 3.689 -1.224 -2.821 1.00 0.00 N ATOM 17 CA CYS A 2 4.244 -2.487 -3.290 1.00 0.00 C ATOM 18 C CYS A 2 5.548 -2.260 -4.050 1.00 0.00 C ATOM 19 O CYS A 2 5.952 -1.121 -4.285 1.00 0.00 O ATOM 20 CB CYS A 2 3.237 -3.209 -4.187 1.00 0.00 C ATOM 21 SG CYS A 2 2.490 -2.150 -5.468 1.00 0.00 S ATOM 0 HA CYS A 2 4.455 -3.108 -2.419 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.735 -4.050 -4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.444 -3.623 -3.565 1.00 0.00 H new ATOM 26 N LEU A 3 6.201 -3.352 -4.433 1.00 0.00 N ATOM 27 CA LEU A 3 7.459 -3.273 -5.167 1.00 0.00 C ATOM 28 C LEU A 3 7.229 -2.768 -6.588 1.00 0.00 C ATOM 29 O LEU A 3 6.091 -2.672 -7.046 1.00 0.00 O ATOM 30 CB LEU A 3 8.137 -4.644 -5.204 1.00 0.00 C ATOM 31 CG LEU A 3 9.030 -4.983 -4.010 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.510 -4.315 -2.747 1.00 0.00 C ATOM 33 CD2 LEU A 3 9.118 -6.491 -3.821 1.00 0.00 C ATOM 0 H LEU A 3 5.880 -4.302 -4.247 1.00 0.00 H new ATOM 0 HA LEU A 3 8.109 -2.567 -4.651 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.363 -5.408 -5.282 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.738 -4.705 -6.111 1.00 0.00 H new ATOM 0 HG LEU A 3 10.032 -4.603 -4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.158 -4.568 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.500 -3.234 -2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.498 -4.664 -2.541 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.758 -6.714 -2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.121 -6.894 -3.643 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.539 -6.946 -4.718 1.00 0.00 H new ATOM 45 N GLU A 4 8.318 -2.449 -7.280 1.00 0.00 N ATOM 46 CA GLU A 4 8.235 -1.955 -8.649 1.00 0.00 C ATOM 47 C GLU A 4 8.952 -2.898 -9.612 1.00 0.00 C ATOM 48 O GLU A 4 9.514 -3.913 -9.200 1.00 0.00 O ATOM 49 CB GLU A 4 8.838 -0.553 -8.747 1.00 0.00 C ATOM 50 CG GLU A 4 10.228 -0.444 -8.143 1.00 0.00 C ATOM 51 CD GLU A 4 10.848 0.924 -8.349 1.00 0.00 C ATOM 52 OE1 GLU A 4 10.233 1.924 -7.924 1.00 0.00 O ATOM 53 OE2 GLU A 4 11.949 0.994 -8.935 1.00 0.00 O ATOM 0 H GLU A 4 9.268 -2.524 -6.915 1.00 0.00 H new ATOM 0 HA GLU A 4 7.182 -1.909 -8.928 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.883 -0.258 -9.796 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.177 0.154 -8.245 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.174 -0.657 -7.075 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.873 -1.202 -8.587 1.00 0.00 H new ATOM 60 N ILE A 5 8.927 -2.554 -10.895 1.00 0.00 N ATOM 61 CA ILE A 5 9.575 -3.368 -11.916 1.00 0.00 C ATOM 62 C ILE A 5 11.086 -3.397 -11.719 1.00 0.00 C ATOM 63 O ILE A 5 11.698 -2.386 -11.372 1.00 0.00 O ATOM 64 CB ILE A 5 9.263 -2.848 -13.332 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.868 -3.299 -13.769 1.00 0.00 C ATOM 66 CG2 ILE A 5 10.316 -3.333 -14.318 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.748 -4.795 -13.958 1.00 0.00 C ATOM 0 H ILE A 5 8.465 -1.718 -11.252 1.00 0.00 H new ATOM 0 HA ILE A 5 9.178 -4.378 -11.813 1.00 0.00 H new ATOM 0 HB ILE A 5 9.283 -1.758 -13.316 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.141 -2.976 -13.024 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.610 -2.801 -14.704 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.082 -2.958 -15.314 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.296 -2.967 -14.013 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.325 -4.423 -14.334 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.733 -5.042 -14.268 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.451 -5.123 -14.724 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.974 -5.300 -13.019 1.00 0.00 H new ATOM 79 N PHE A 6 11.684 -4.562 -11.944 1.00 0.00 N ATOM 80 CA PHE A 6 13.126 -4.724 -11.791 1.00 0.00 C ATOM 81 C PHE A 6 13.542 -4.548 -10.334 1.00 0.00 C ATOM 82 O PHE A 6 14.700 -4.256 -10.038 1.00 0.00 O ATOM 83 CB PHE A 6 13.869 -3.716 -12.671 1.00 0.00 C ATOM 84 CG PHE A 6 14.488 -4.330 -13.894 1.00 0.00 C ATOM 85 CD1 PHE A 6 13.737 -5.130 -14.740 1.00 0.00 C ATOM 86 CD2 PHE A 6 15.821 -4.107 -14.198 1.00 0.00 C ATOM 87 CE1 PHE A 6 14.304 -5.696 -15.865 1.00 0.00 C ATOM 88 CE2 PHE A 6 16.394 -4.670 -15.323 1.00 0.00 C ATOM 89 CZ PHE A 6 15.634 -5.465 -16.158 1.00 0.00 C ATOM 0 H PHE A 6 11.193 -5.408 -12.233 1.00 0.00 H new ATOM 0 HA PHE A 6 13.389 -5.734 -12.105 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.175 -2.934 -12.979 1.00 0.00 H new ATOM 0 HB3 PHE A 6 14.649 -3.236 -12.080 1.00 0.00 H new ATOM 0 HD1 PHE A 6 12.696 -5.313 -14.517 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.420 -3.486 -13.548 1.00 0.00 H new ATOM 0 HE1 PHE A 6 13.708 -6.319 -16.515 1.00 0.00 H new ATOM 0 HE2 PHE A 6 17.434 -4.488 -15.549 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.079 -5.905 -17.038 1.00 0.00 H new ATOM 99 N LYS A 7 12.587 -4.728 -9.427 1.00 0.00 N ATOM 100 CA LYS A 7 12.852 -4.591 -8.000 1.00 0.00 C ATOM 101 C LYS A 7 13.029 -5.957 -7.345 1.00 0.00 C ATOM 102 O LYS A 7 12.406 -6.936 -7.753 1.00 0.00 O ATOM 103 CB LYS A 7 11.711 -3.831 -7.319 1.00 0.00 C ATOM 104 CG LYS A 7 12.048 -3.355 -5.917 1.00 0.00 C ATOM 105 CD LYS A 7 13.078 -2.238 -5.940 1.00 0.00 C ATOM 106 CE LYS A 7 13.394 -1.742 -4.537 1.00 0.00 C ATOM 107 NZ LYS A 7 12.193 -1.170 -3.867 1.00 0.00 N ATOM 0 H LYS A 7 11.623 -4.969 -9.655 1.00 0.00 H new ATOM 0 HA LYS A 7 13.778 -4.028 -7.881 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.443 -2.970 -7.931 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.833 -4.475 -7.274 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.142 -3.005 -5.423 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.429 -4.191 -5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.992 -2.594 -6.416 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.706 -1.411 -6.544 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.785 -2.566 -3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 7 14.177 -0.985 -4.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.487 -0.635 -3.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.698 -0.535 -4.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.554 -1.940 -3.582 1.00 0.00 H new ATOM 121 N ALA A 8 13.881 -6.014 -6.327 1.00 0.00 N ATOM 122 CA ALA A 8 14.137 -7.260 -5.614 1.00 0.00 C ATOM 123 C ALA A 8 12.833 -7.926 -5.189 1.00 0.00 C ATOM 124 O ALA A 8 12.067 -7.370 -4.401 1.00 0.00 O ATOM 125 CB ALA A 8 15.020 -7.003 -4.402 1.00 0.00 C ATOM 0 H ALA A 8 14.406 -5.212 -5.977 1.00 0.00 H new ATOM 0 HA ALA A 8 14.657 -7.937 -6.291 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.203 -7.942 -3.879 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.970 -6.578 -4.727 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.521 -6.305 -3.730 1.00 0.00 H new ATOM 131 N CYS A 9 12.585 -9.121 -5.715 1.00 0.00 N ATOM 132 CA CYS A 9 11.373 -9.864 -5.392 1.00 0.00 C ATOM 133 C CYS A 9 11.708 -11.154 -4.650 1.00 0.00 C ATOM 134 O CYS A 9 12.857 -11.594 -4.635 1.00 0.00 O ATOM 135 CB CYS A 9 10.590 -10.184 -6.667 1.00 0.00 C ATOM 136 SG CYS A 9 8.781 -10.098 -6.470 1.00 0.00 S ATOM 0 H CYS A 9 13.209 -9.596 -6.368 1.00 0.00 H new ATOM 0 HA CYS A 9 10.757 -9.241 -4.743 1.00 0.00 H new ATOM 0 HB2 CYS A 9 10.893 -9.489 -7.451 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.861 -11.184 -7.006 1.00 0.00 H new ATOM 141 N ASN A 10 10.695 -11.757 -4.035 1.00 0.00 N ATOM 142 CA ASN A 10 10.882 -12.997 -3.291 1.00 0.00 C ATOM 143 C ASN A 10 9.660 -13.901 -3.425 1.00 0.00 C ATOM 144 O ASN A 10 8.545 -13.446 -3.683 1.00 0.00 O ATOM 145 CB ASN A 10 11.148 -12.695 -1.815 1.00 0.00 C ATOM 146 CG ASN A 10 11.888 -11.387 -1.616 1.00 0.00 C ATOM 147 OD1 ASN A 10 11.279 -10.350 -1.352 1.00 0.00 O ATOM 148 ND2 ASN A 10 13.209 -11.429 -1.745 1.00 0.00 N ATOM 0 H ASN A 10 9.737 -11.407 -4.037 1.00 0.00 H new ATOM 0 HA ASN A 10 11.744 -13.517 -3.710 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.200 -12.658 -1.278 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.729 -13.508 -1.380 1.00 0.00 H new ATOM 0 HD21 ASN A 10 13.760 -10.579 -1.625 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.672 -12.311 -1.964 1.00 0.00 H new ATOM 155 N PRO A 11 9.871 -15.213 -3.244 1.00 0.00 N ATOM 156 CA PRO A 11 8.799 -16.208 -3.339 1.00 0.00 C ATOM 157 C PRO A 11 7.812 -16.109 -2.181 1.00 0.00 C ATOM 158 O PRO A 11 6.601 -16.212 -2.374 1.00 0.00 O ATOM 159 CB PRO A 11 9.548 -17.542 -3.290 1.00 0.00 C ATOM 160 CG PRO A 11 10.815 -17.239 -2.566 1.00 0.00 C ATOM 161 CD PRO A 11 11.174 -15.826 -2.934 1.00 0.00 C ATOM 0 HA PRO A 11 8.197 -16.074 -4.238 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.967 -18.303 -2.769 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.746 -17.922 -4.292 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.683 -17.340 -1.489 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.606 -17.931 -2.856 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.675 -15.312 -2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.848 -15.792 -3.790 1.00 0.00 H new ATOM 169 N SER A 12 8.338 -15.907 -0.977 1.00 0.00 N ATOM 170 CA SER A 12 7.503 -15.796 0.213 1.00 0.00 C ATOM 171 C SER A 12 7.225 -14.334 0.549 1.00 0.00 C ATOM 172 O SER A 12 6.164 -13.996 1.072 1.00 0.00 O ATOM 173 CB SER A 12 8.177 -16.485 1.401 1.00 0.00 C ATOM 174 OG SER A 12 9.588 -16.387 1.313 1.00 0.00 O ATOM 0 H SER A 12 9.338 -15.817 -0.800 1.00 0.00 H new ATOM 0 HA SER A 12 6.553 -16.289 0.007 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.835 -16.031 2.331 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.883 -17.534 1.432 1.00 0.00 H new ATOM 0 HG SER A 12 9.996 -16.833 2.084 1.00 0.00 H new ATOM 180 N ASN A 13 8.189 -13.471 0.243 1.00 0.00 N ATOM 181 CA ASN A 13 8.050 -12.044 0.513 1.00 0.00 C ATOM 182 C ASN A 13 7.741 -11.276 -0.769 1.00 0.00 C ATOM 183 O ASN A 13 8.359 -10.251 -1.055 1.00 0.00 O ATOM 184 CB ASN A 13 9.328 -11.498 1.152 1.00 0.00 C ATOM 185 CG ASN A 13 9.060 -10.310 2.056 1.00 0.00 C ATOM 186 OD1 ASN A 13 9.056 -9.163 1.608 1.00 0.00 O ATOM 187 ND2 ASN A 13 8.834 -10.580 3.336 1.00 0.00 N ATOM 0 H ASN A 13 9.073 -13.734 -0.191 1.00 0.00 H new ATOM 0 HA ASN A 13 7.219 -11.910 1.206 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.809 -12.288 1.728 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.026 -11.205 0.368 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.647 -9.822 3.992 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.847 -11.546 3.663 1.00 0.00 H new ATOM 194 N ASP A 14 6.780 -11.779 -1.536 1.00 0.00 N ATOM 195 CA ASP A 14 6.387 -11.140 -2.787 1.00 0.00 C ATOM 196 C ASP A 14 5.573 -9.877 -2.520 1.00 0.00 C ATOM 197 O ASP A 14 4.358 -9.859 -2.714 1.00 0.00 O ATOM 198 CB ASP A 14 5.577 -12.111 -3.648 1.00 0.00 C ATOM 199 CG ASP A 14 5.090 -11.475 -4.935 1.00 0.00 C ATOM 200 OD1 ASP A 14 5.601 -10.392 -5.293 1.00 0.00 O ATOM 201 OD2 ASP A 14 4.200 -12.060 -5.586 1.00 0.00 O ATOM 0 H ASP A 14 6.259 -12.627 -1.314 1.00 0.00 H new ATOM 0 HA ASP A 14 7.293 -10.860 -3.324 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.190 -12.980 -3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.721 -12.471 -3.077 1.00 0.00 H new ATOM 206 N GLN A 15 6.252 -8.826 -2.072 1.00 0.00 N ATOM 207 CA GLN A 15 5.591 -7.560 -1.777 1.00 0.00 C ATOM 208 C GLN A 15 5.060 -6.913 -3.051 1.00 0.00 C ATOM 209 O GLN A 15 4.212 -6.021 -3.001 1.00 0.00 O ATOM 210 CB GLN A 15 6.558 -6.608 -1.072 1.00 0.00 C ATOM 211 CG GLN A 15 6.655 -6.838 0.428 1.00 0.00 C ATOM 212 CD GLN A 15 7.445 -5.754 1.135 1.00 0.00 C ATOM 213 OE1 GLN A 15 8.375 -5.179 0.569 1.00 0.00 O ATOM 214 NE2 GLN A 15 7.078 -5.470 2.379 1.00 0.00 N ATOM 0 H GLN A 15 7.258 -8.826 -1.905 1.00 0.00 H new ATOM 0 HA GLN A 15 4.748 -7.765 -1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.549 -6.718 -1.513 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.241 -5.581 -1.254 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.651 -6.885 0.850 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.124 -7.804 0.614 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.301 -5.972 2.809 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.573 -4.750 2.905 1.00 0.00 H new ATOM 223 N CYS A 16 5.564 -7.367 -4.194 1.00 0.00 N ATOM 224 CA CYS A 16 5.141 -6.832 -5.483 1.00 0.00 C ATOM 225 C CYS A 16 3.623 -6.887 -5.623 1.00 0.00 C ATOM 226 O CYS A 16 2.981 -7.838 -5.175 1.00 0.00 O ATOM 227 CB CYS A 16 5.799 -7.612 -6.623 1.00 0.00 C ATOM 228 SG CYS A 16 6.636 -6.565 -7.855 1.00 0.00 S ATOM 0 H CYS A 16 6.266 -8.104 -4.254 1.00 0.00 H new ATOM 0 HA CYS A 16 5.455 -5.790 -5.537 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.524 -8.308 -6.201 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.039 -8.209 -7.126 1.00 0.00 H new ATOM 233 N CYS A 17 3.054 -5.862 -6.248 1.00 0.00 N ATOM 234 CA CYS A 17 1.612 -5.792 -6.448 1.00 0.00 C ATOM 235 C CYS A 17 1.132 -6.925 -7.350 1.00 0.00 C ATOM 236 O CYS A 17 1.120 -6.797 -8.575 1.00 0.00 O ATOM 237 CB CYS A 17 1.225 -4.442 -7.057 1.00 0.00 C ATOM 238 SG CYS A 17 0.727 -3.189 -5.832 1.00 0.00 S ATOM 0 H CYS A 17 3.571 -5.067 -6.625 1.00 0.00 H new ATOM 0 HA CYS A 17 1.130 -5.896 -5.476 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.069 -4.059 -7.630 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.405 -4.594 -7.759 1.00 0.00 H new ATOM 243 N LYS A 18 0.738 -8.036 -6.736 1.00 0.00 N ATOM 244 CA LYS A 18 0.256 -9.192 -7.482 1.00 0.00 C ATOM 245 C LYS A 18 -1.220 -9.035 -7.835 1.00 0.00 C ATOM 246 O LYS A 18 -1.807 -9.899 -8.486 1.00 0.00 O ATOM 247 CB LYS A 18 0.463 -10.472 -6.668 1.00 0.00 C ATOM 248 CG LYS A 18 0.175 -11.742 -7.449 1.00 0.00 C ATOM 249 CD LYS A 18 0.702 -12.972 -6.727 1.00 0.00 C ATOM 250 CE LYS A 18 1.874 -13.595 -7.471 1.00 0.00 C ATOM 251 NZ LYS A 18 1.424 -14.610 -8.463 1.00 0.00 N ATOM 0 H LYS A 18 0.743 -8.160 -5.724 1.00 0.00 H new ATOM 0 HA LYS A 18 0.828 -9.260 -8.408 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.492 -10.502 -6.309 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.181 -10.442 -5.789 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.900 -11.841 -7.601 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.632 -11.675 -8.436 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.014 -12.698 -5.719 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.097 -13.706 -6.625 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.437 -12.814 -7.981 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.552 -14.061 -6.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.251 -15.011 -8.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.908 -15.369 -7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.798 -14.160 -9.161 1.00 0.00 H new ATOM 265 N SER A 19 -1.813 -7.927 -7.402 1.00 0.00 N ATOM 266 CA SER A 19 -3.221 -7.659 -7.670 1.00 0.00 C ATOM 267 C SER A 19 -3.384 -6.840 -8.947 1.00 0.00 C ATOM 268 O SER A 19 -4.482 -6.730 -9.492 1.00 0.00 O ATOM 269 CB SER A 19 -3.854 -6.917 -6.491 1.00 0.00 C ATOM 270 OG SER A 19 -5.247 -7.168 -6.421 1.00 0.00 O ATOM 0 H SER A 19 -1.340 -7.201 -6.864 1.00 0.00 H new ATOM 0 HA SER A 19 -3.728 -8.614 -7.804 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.378 -7.230 -5.562 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.679 -5.846 -6.594 1.00 0.00 H new ATOM 0 HG SER A 19 -5.629 -6.684 -5.659 1.00 0.00 H new ATOM 276 N SER A 20 -2.282 -6.266 -9.419 1.00 0.00 N ATOM 277 CA SER A 20 -2.301 -5.453 -10.630 1.00 0.00 C ATOM 278 C SER A 20 -1.694 -6.214 -11.805 1.00 0.00 C ATOM 279 O SER A 20 -2.409 -6.823 -12.602 1.00 0.00 O ATOM 280 CB SER A 20 -1.538 -4.147 -10.405 1.00 0.00 C ATOM 281 OG SER A 20 -2.427 -3.078 -10.127 1.00 0.00 O ATOM 0 H SER A 20 -1.364 -6.349 -8.981 1.00 0.00 H new ATOM 0 HA SER A 20 -3.340 -5.222 -10.867 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.840 -4.268 -9.577 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.946 -3.911 -11.289 1.00 0.00 H new ATOM 0 HG SER A 20 -1.915 -2.255 -9.985 1.00 0.00 H new ATOM 287 N LYS A 21 -0.370 -6.175 -11.906 1.00 0.00 N ATOM 288 CA LYS A 21 0.336 -6.861 -12.982 1.00 0.00 C ATOM 289 C LYS A 21 1.804 -7.067 -12.623 1.00 0.00 C ATOM 290 O LYS A 21 2.630 -7.360 -13.489 1.00 0.00 O ATOM 291 CB LYS A 21 0.225 -6.062 -14.283 1.00 0.00 C ATOM 292 CG LYS A 21 0.353 -4.561 -14.088 1.00 0.00 C ATOM 293 CD LYS A 21 -1.005 -3.880 -14.096 1.00 0.00 C ATOM 294 CE LYS A 21 -1.427 -3.495 -15.506 1.00 0.00 C ATOM 295 NZ LYS A 21 -1.047 -2.093 -15.835 1.00 0.00 N ATOM 0 H LYS A 21 0.236 -5.675 -11.256 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.127 -7.838 -13.123 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.999 -6.398 -14.973 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.735 -6.278 -14.752 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.857 -4.358 -13.143 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.976 -4.142 -14.879 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.750 -4.546 -13.661 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.970 -2.989 -13.469 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.964 -4.174 -16.222 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.506 -3.612 -15.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.352 -1.869 -16.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.509 -1.442 -15.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.015 -1.987 -15.764 1.00 0.00 H new ATOM 309 N LEU A 22 2.123 -6.915 -11.343 1.00 0.00 N ATOM 310 CA LEU A 22 3.492 -7.087 -10.870 1.00 0.00 C ATOM 311 C LEU A 22 3.660 -8.429 -10.164 1.00 0.00 C ATOM 312 O LEU A 22 3.031 -8.687 -9.138 1.00 0.00 O ATOM 313 CB LEU A 22 3.872 -5.949 -9.921 1.00 0.00 C ATOM 314 CG LEU A 22 3.260 -4.583 -10.234 1.00 0.00 C ATOM 315 CD1 LEU A 22 3.872 -3.508 -9.348 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.451 -4.237 -11.703 1.00 0.00 C ATOM 0 H LEU A 22 1.452 -6.673 -10.614 1.00 0.00 H new ATOM 0 HA LEU A 22 4.154 -7.067 -11.736 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.580 -6.233 -8.910 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.957 -5.848 -9.923 1.00 0.00 H new ATOM 0 HG LEU A 22 2.191 -4.630 -10.028 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.424 -2.543 -9.585 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.684 -3.748 -8.302 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.947 -3.462 -9.522 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.009 -3.262 -11.907 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.516 -4.209 -11.935 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.965 -4.992 -12.321 1.00 0.00 H new ATOM 328 N VAL A 23 4.516 -9.281 -10.721 1.00 0.00 N ATOM 329 CA VAL A 23 4.770 -10.596 -10.144 1.00 0.00 C ATOM 330 C VAL A 23 6.240 -10.978 -10.273 1.00 0.00 C ATOM 331 O VAL A 23 6.867 -10.736 -11.305 1.00 0.00 O ATOM 332 CB VAL A 23 3.908 -11.680 -10.817 1.00 0.00 C ATOM 333 CG1 VAL A 23 4.202 -13.046 -10.216 1.00 0.00 C ATOM 334 CG2 VAL A 23 2.430 -11.340 -10.690 1.00 0.00 C ATOM 0 H VAL A 23 5.045 -9.084 -11.571 1.00 0.00 H new ATOM 0 HA VAL A 23 4.505 -10.535 -9.088 1.00 0.00 H new ATOM 0 HB VAL A 23 4.160 -11.714 -11.877 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.583 -13.799 -10.704 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.254 -13.290 -10.363 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.979 -13.030 -9.149 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.835 -12.117 -11.171 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.160 -11.277 -9.636 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.234 -10.382 -11.172 1.00 0.00 H new ATOM 344 N CYS A 24 6.785 -11.577 -9.220 1.00 0.00 N ATOM 345 CA CYS A 24 8.182 -11.994 -9.214 1.00 0.00 C ATOM 346 C CYS A 24 8.509 -12.817 -10.456 1.00 0.00 C ATOM 347 O CYS A 24 8.138 -13.987 -10.554 1.00 0.00 O ATOM 348 CB CYS A 24 8.488 -12.807 -7.954 1.00 0.00 C ATOM 349 SG CYS A 24 8.060 -11.959 -6.400 1.00 0.00 S ATOM 0 H CYS A 24 6.280 -11.785 -8.359 1.00 0.00 H new ATOM 0 HA CYS A 24 8.803 -11.098 -9.220 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.944 -13.750 -8.002 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.550 -13.052 -7.941 1.00 0.00 H new ATOM 354 N SER A 25 9.207 -12.198 -11.403 1.00 0.00 N ATOM 355 CA SER A 25 9.581 -12.872 -12.641 1.00 0.00 C ATOM 356 C SER A 25 10.223 -14.225 -12.350 1.00 0.00 C ATOM 357 O SER A 25 10.826 -14.425 -11.296 1.00 0.00 O ATOM 358 CB SER A 25 10.545 -12.001 -13.449 1.00 0.00 C ATOM 359 OG SER A 25 10.334 -12.164 -14.841 1.00 0.00 O ATOM 0 H SER A 25 9.525 -11.231 -11.337 1.00 0.00 H new ATOM 0 HA SER A 25 8.675 -13.037 -13.224 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.409 -10.954 -13.177 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.573 -12.264 -13.200 1.00 0.00 H new ATOM 0 HG SER A 25 10.961 -11.596 -15.336 1.00 0.00 H new ATOM 365 N ARG A 26 10.088 -15.152 -13.293 1.00 0.00 N ATOM 366 CA ARG A 26 10.653 -16.487 -13.139 1.00 0.00 C ATOM 367 C ARG A 26 12.090 -16.531 -13.648 1.00 0.00 C ATOM 368 O ARG A 26 13.014 -16.862 -12.905 1.00 0.00 O ATOM 369 CB ARG A 26 9.802 -17.513 -13.890 1.00 0.00 C ATOM 370 CG ARG A 26 9.827 -18.899 -13.264 1.00 0.00 C ATOM 371 CD ARG A 26 10.956 -19.746 -13.830 1.00 0.00 C ATOM 372 NE ARG A 26 12.188 -19.599 -13.061 1.00 0.00 N ATOM 373 CZ ARG A 26 12.347 -20.071 -11.829 1.00 0.00 C ATOM 374 NH1 ARG A 26 11.355 -20.718 -11.231 1.00 0.00 N ATOM 375 NH2 ARG A 26 13.499 -19.898 -11.194 1.00 0.00 N ATOM 0 H ARG A 26 9.592 -15.003 -14.172 1.00 0.00 H new ATOM 0 HA ARG A 26 10.655 -16.734 -12.077 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.772 -17.159 -13.929 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.155 -17.582 -14.919 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.944 -18.809 -12.184 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.873 -19.397 -13.441 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.655 -20.794 -13.836 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.139 -19.461 -14.866 1.00 0.00 H new ATOM 0 HE ARG A 26 12.970 -19.107 -13.493 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.469 -20.854 -11.717 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.479 -21.080 -10.285 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.264 -19.402 -11.651 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.620 -20.261 -10.248 1.00 0.00 H new ATOM 389 N LYS A 27 12.272 -16.196 -14.921 1.00 0.00 N ATOM 390 CA LYS A 27 13.596 -16.196 -15.531 1.00 0.00 C ATOM 391 C LYS A 27 14.570 -15.350 -14.718 1.00 0.00 C ATOM 392 O LYS A 27 15.694 -15.771 -14.441 1.00 0.00 O ATOM 393 CB LYS A 27 13.519 -15.667 -16.966 1.00 0.00 C ATOM 394 CG LYS A 27 12.816 -14.326 -17.083 1.00 0.00 C ATOM 395 CD LYS A 27 12.598 -13.936 -18.535 1.00 0.00 C ATOM 396 CE LYS A 27 13.883 -13.437 -19.177 1.00 0.00 C ATOM 397 NZ LYS A 27 13.637 -12.843 -20.521 1.00 0.00 N ATOM 0 H LYS A 27 11.518 -15.921 -15.551 1.00 0.00 H new ATOM 0 HA LYS A 27 13.961 -17.223 -15.548 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.529 -15.574 -17.365 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.997 -16.396 -17.586 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.856 -14.372 -16.569 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.408 -13.559 -16.584 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.222 -14.795 -19.091 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.835 -13.159 -18.594 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.347 -12.692 -18.530 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.588 -14.263 -19.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.537 -12.515 -20.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.218 -13.561 -21.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.984 -12.038 -20.431 1.00 0.00 H new ATOM 411 N THR A 28 14.132 -14.154 -14.335 1.00 0.00 N ATOM 412 CA THR A 28 14.965 -13.250 -13.553 1.00 0.00 C ATOM 413 C THR A 28 14.586 -13.292 -12.077 1.00 0.00 C ATOM 414 O THR A 28 13.580 -13.893 -11.701 1.00 0.00 O ATOM 415 CB THR A 28 14.849 -11.800 -14.060 1.00 0.00 C ATOM 416 OG1 THR A 28 13.510 -11.323 -13.879 1.00 0.00 O ATOM 417 CG2 THR A 28 15.231 -11.708 -15.529 1.00 0.00 C ATOM 0 H THR A 28 13.205 -13.790 -14.554 1.00 0.00 H new ATOM 0 HA THR A 28 15.995 -13.587 -13.671 1.00 0.00 H new ATOM 0 HB THR A 28 15.536 -11.181 -13.483 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.514 -10.344 -13.844 1.00 0.00 H new ATOM 0 HG21 THR A 28 15.141 -10.675 -15.864 1.00 0.00 H new ATOM 0 HG22 THR A 28 16.260 -12.044 -15.659 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.566 -12.340 -16.118 1.00 0.00 H new ATOM 425 N ARG A 29 15.398 -12.649 -11.244 1.00 0.00 N ATOM 426 CA ARG A 29 15.148 -12.614 -9.808 1.00 0.00 C ATOM 427 C ARG A 29 14.406 -11.340 -9.417 1.00 0.00 C ATOM 428 O ARG A 29 14.027 -11.161 -8.259 1.00 0.00 O ATOM 429 CB ARG A 29 16.466 -12.706 -9.037 1.00 0.00 C ATOM 430 CG ARG A 29 16.959 -14.131 -8.841 1.00 0.00 C ATOM 431 CD ARG A 29 17.796 -14.598 -10.021 1.00 0.00 C ATOM 432 NE ARG A 29 19.170 -14.110 -9.945 1.00 0.00 N ATOM 433 CZ ARG A 29 20.105 -14.662 -9.181 1.00 0.00 C ATOM 434 NH1 ARG A 29 19.816 -15.717 -8.431 1.00 0.00 N ATOM 435 NH2 ARG A 29 21.334 -14.160 -9.166 1.00 0.00 N ATOM 0 H ARG A 29 16.235 -12.145 -11.539 1.00 0.00 H new ATOM 0 HA ARG A 29 14.525 -13.471 -9.552 1.00 0.00 H new ATOM 0 HB2 ARG A 29 17.229 -12.137 -9.568 1.00 0.00 H new ATOM 0 HB3 ARG A 29 16.340 -12.237 -8.061 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.551 -14.190 -7.928 1.00 0.00 H new ATOM 0 HG3 ARG A 29 16.106 -14.798 -8.712 1.00 0.00 H new ATOM 0 HD2 ARG A 29 17.800 -15.687 -10.054 1.00 0.00 H new ATOM 0 HD3 ARG A 29 17.339 -14.252 -10.949 1.00 0.00 H new ATOM 0 HE ARG A 29 19.426 -13.300 -10.510 1.00 0.00 H new ATOM 0 HH11 ARG A 29 18.873 -16.106 -8.440 1.00 0.00 H new ATOM 0 HH12 ARG A 29 20.536 -16.139 -7.845 1.00 0.00 H new ATOM 0 HH21 ARG A 29 21.561 -13.349 -9.742 1.00 0.00 H new ATOM 0 HH22 ARG A 29 22.051 -14.585 -8.579 1.00 0.00 H new ATOM 449 N TRP A 30 14.201 -10.458 -10.389 1.00 0.00 N ATOM 450 CA TRP A 30 13.505 -9.200 -10.145 1.00 0.00 C ATOM 451 C TRP A 30 12.057 -9.279 -10.618 1.00 0.00 C ATOM 452 O TRP A 30 11.732 -10.042 -11.529 1.00 0.00 O ATOM 453 CB TRP A 30 14.223 -8.050 -10.853 1.00 0.00 C ATOM 454 CG TRP A 30 14.472 -8.310 -12.308 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.530 -8.496 -13.279 1.00 0.00 C ATOM 456 CD2 TRP A 30 15.745 -8.416 -12.954 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.141 -8.710 -14.491 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.499 -8.665 -14.319 1.00 0.00 C ATOM 459 CE3 TRP A 30 17.068 -8.322 -12.514 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.529 -8.822 -15.243 1.00 0.00 C ATOM 461 CZ3 TRP A 30 18.088 -8.478 -13.432 1.00 0.00 C ATOM 462 CH2 TRP A 30 17.814 -8.725 -14.784 1.00 0.00 C ATOM 0 H TRP A 30 14.507 -10.591 -11.353 1.00 0.00 H new ATOM 0 HA TRP A 30 13.508 -9.014 -9.071 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.629 -7.142 -10.750 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.175 -7.865 -10.356 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.462 -8.478 -13.118 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.661 -8.876 -15.376 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.289 -8.131 -11.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.321 -9.014 -16.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.114 -8.408 -13.102 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.634 -8.841 -15.477 1.00 0.00 H new ATOM 473 N CYS A 31 11.191 -8.487 -9.995 1.00 0.00 N ATOM 474 CA CYS A 31 9.778 -8.468 -10.352 1.00 0.00 C ATOM 475 C CYS A 31 9.589 -8.020 -11.799 1.00 0.00 C ATOM 476 O CYS A 31 10.345 -7.194 -12.307 1.00 0.00 O ATOM 477 CB CYS A 31 9.006 -7.537 -9.414 1.00 0.00 C ATOM 478 SG CYS A 31 7.211 -7.843 -9.375 1.00 0.00 S ATOM 0 H CYS A 31 11.443 -7.850 -9.240 1.00 0.00 H new ATOM 0 HA CYS A 31 9.389 -9.481 -10.249 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.404 -7.644 -8.405 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.181 -6.505 -9.718 1.00 0.00 H new ATOM 483 N ALA A 32 8.574 -8.573 -12.455 1.00 0.00 N ATOM 484 CA ALA A 32 8.283 -8.230 -13.842 1.00 0.00 C ATOM 485 C ALA A 32 6.784 -8.280 -14.117 1.00 0.00 C ATOM 486 O ALA A 32 5.989 -8.573 -13.224 1.00 0.00 O ATOM 487 CB ALA A 32 9.026 -9.166 -14.784 1.00 0.00 C ATOM 0 H ALA A 32 7.939 -9.260 -12.048 1.00 0.00 H new ATOM 0 HA ALA A 32 8.624 -7.210 -14.017 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.800 -8.899 -15.816 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.099 -9.078 -14.613 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.712 -10.193 -14.598 1.00 0.00 H new ATOM 493 N TYR A 33 6.406 -7.992 -15.357 1.00 0.00 N ATOM 494 CA TYR A 33 5.001 -8.001 -15.749 1.00 0.00 C ATOM 495 C TYR A 33 4.729 -9.095 -16.777 1.00 0.00 C ATOM 496 O TYR A 33 5.657 -9.676 -17.340 1.00 0.00 O ATOM 497 CB TYR A 33 4.600 -6.640 -16.319 1.00 0.00 C ATOM 498 CG TYR A 33 5.402 -6.232 -17.534 1.00 0.00 C ATOM 499 CD1 TYR A 33 6.645 -5.626 -17.400 1.00 0.00 C ATOM 500 CD2 TYR A 33 4.917 -6.453 -18.817 1.00 0.00 C ATOM 501 CE1 TYR A 33 7.381 -5.252 -18.507 1.00 0.00 C ATOM 502 CE2 TYR A 33 5.646 -6.083 -19.931 1.00 0.00 C ATOM 503 CZ TYR A 33 6.877 -5.482 -19.770 1.00 0.00 C ATOM 504 OH TYR A 33 7.608 -5.112 -20.876 1.00 0.00 O ATOM 0 H TYR A 33 7.052 -7.749 -16.108 1.00 0.00 H new ATOM 0 HA TYR A 33 4.404 -8.206 -14.860 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.543 -6.663 -16.583 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.718 -5.882 -15.545 1.00 0.00 H new ATOM 0 HD1 TYR A 33 7.043 -5.444 -16.413 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.953 -6.922 -18.946 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.346 -4.782 -18.384 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.254 -6.263 -20.921 1.00 0.00 H new ATOM 0 HH TYR A 33 7.112 -5.345 -21.689 1.00 0.00 H new