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 USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 1.16 USER MOD Set 2.1: A 13 ASN :FLIP amide:sc= 0.462 F(o=-0.46,f=0.74) USER MOD Set 2.2: A 15 GLN : amide:sc= 0.281 K(o=0.74,f=-0.73) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -19:sc= 0.227 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 3.091 -1.485 -2.965 1.00 0.00 N ATOM 17 CA CYS A 2 3.811 -2.703 -3.317 1.00 0.00 C ATOM 18 C CYS A 2 5.156 -2.373 -3.958 1.00 0.00 C ATOM 19 O CYS A 2 5.505 -1.204 -4.128 1.00 0.00 O ATOM 20 CB CYS A 2 2.975 -3.557 -4.271 1.00 0.00 C ATOM 21 SG CYS A 2 1.218 -3.686 -3.808 1.00 0.00 S ATOM 0 HA CYS A 2 3.993 -3.266 -2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.045 -3.137 -5.274 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.403 -4.559 -4.314 1.00 0.00 H new ATOM 26 N LEU A 3 5.907 -3.410 -4.312 1.00 0.00 N ATOM 27 CA LEU A 3 7.214 -3.231 -4.935 1.00 0.00 C ATOM 28 C LEU A 3 7.074 -2.635 -6.332 1.00 0.00 C ATOM 29 O LEU A 3 5.965 -2.389 -6.803 1.00 0.00 O ATOM 30 CB LEU A 3 7.952 -4.569 -5.010 1.00 0.00 C ATOM 31 CG LEU A 3 8.767 -4.956 -3.775 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.106 -4.428 -2.512 1.00 0.00 C ATOM 33 CD2 LEU A 3 8.936 -6.467 -3.700 1.00 0.00 C ATOM 0 H LEU A 3 5.633 -4.383 -4.178 1.00 0.00 H new ATOM 0 HA LEU A 3 7.791 -2.539 -4.321 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.220 -5.355 -5.199 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.622 -4.544 -5.870 1.00 0.00 H new ATOM 0 HG LEU A 3 9.755 -4.504 -3.859 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.700 -4.713 -1.644 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.038 -3.341 -2.564 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.105 -4.850 -2.421 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.518 -6.725 -2.815 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.956 -6.940 -3.640 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.455 -6.820 -4.591 1.00 0.00 H new ATOM 45 N GLU A 4 8.207 -2.409 -6.989 1.00 0.00 N ATOM 46 CA GLU A 4 8.210 -1.843 -8.333 1.00 0.00 C ATOM 47 C GLU A 4 8.890 -2.788 -9.319 1.00 0.00 C ATOM 48 O GLU A 4 9.458 -3.808 -8.927 1.00 0.00 O ATOM 49 CB GLU A 4 8.919 -0.487 -8.338 1.00 0.00 C ATOM 50 CG GLU A 4 8.374 0.481 -9.375 1.00 0.00 C ATOM 51 CD GLU A 4 8.712 1.925 -9.061 1.00 0.00 C ATOM 52 OE1 GLU A 4 8.159 2.464 -8.080 1.00 0.00 O ATOM 53 OE2 GLU A 4 9.531 2.516 -9.796 1.00 0.00 O ATOM 0 H GLU A 4 9.134 -2.609 -6.613 1.00 0.00 H new ATOM 0 HA GLU A 4 7.174 -1.704 -8.644 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.829 -0.036 -7.350 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.982 -0.643 -8.522 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.776 0.223 -10.354 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.291 0.370 -9.436 1.00 0.00 H new ATOM 60 N ILE A 5 8.828 -2.441 -10.600 1.00 0.00 N ATOM 61 CA ILE A 5 9.437 -3.257 -11.643 1.00 0.00 C ATOM 62 C ILE A 5 10.956 -3.283 -11.504 1.00 0.00 C ATOM 63 O ILE A 5 11.572 -2.286 -11.127 1.00 0.00 O ATOM 64 CB ILE A 5 9.070 -2.743 -13.047 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.655 -3.186 -13.423 1.00 0.00 C ATOM 66 CG2 ILE A 5 10.077 -3.241 -14.074 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.521 -4.681 -13.612 1.00 0.00 C ATOM 0 H ILE A 5 8.362 -1.600 -10.941 1.00 0.00 H new ATOM 0 HA ILE A 5 9.046 -4.267 -11.522 1.00 0.00 H new ATOM 0 HB ILE A 5 9.099 -1.653 -13.037 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.963 -2.863 -12.645 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.358 -2.683 -14.343 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.804 -2.869 -15.061 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.072 -2.880 -13.813 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.078 -4.331 -14.084 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.492 -4.923 -13.877 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.188 -5.008 -14.410 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.787 -5.190 -12.686 1.00 0.00 H new ATOM 79 N PHE A 6 11.553 -4.429 -11.812 1.00 0.00 N ATOM 80 CA PHE A 6 13.000 -4.585 -11.722 1.00 0.00 C ATOM 81 C PHE A 6 13.464 -4.533 -10.269 1.00 0.00 C ATOM 82 O PHE A 6 14.627 -4.245 -9.986 1.00 0.00 O ATOM 83 CB PHE A 6 13.703 -3.494 -12.533 1.00 0.00 C ATOM 84 CG PHE A 6 14.413 -4.016 -13.750 1.00 0.00 C ATOM 85 CD1 PHE A 6 15.322 -5.056 -13.645 1.00 0.00 C ATOM 86 CD2 PHE A 6 14.172 -3.464 -14.998 1.00 0.00 C ATOM 87 CE1 PHE A 6 15.977 -5.539 -14.763 1.00 0.00 C ATOM 88 CE2 PHE A 6 14.823 -3.943 -16.119 1.00 0.00 C ATOM 89 CZ PHE A 6 15.728 -4.980 -16.002 1.00 0.00 C ATOM 0 H PHE A 6 11.057 -5.263 -12.126 1.00 0.00 H new ATOM 0 HA PHE A 6 13.261 -5.560 -12.133 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.968 -2.751 -12.842 1.00 0.00 H new ATOM 0 HB3 PHE A 6 14.423 -2.983 -11.893 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.522 -5.495 -12.679 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.468 -2.651 -15.096 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.682 -6.352 -14.668 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.624 -3.506 -17.087 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.240 -5.353 -16.877 1.00 0.00 H new ATOM 99 N LYS A 7 12.545 -4.812 -9.351 1.00 0.00 N ATOM 100 CA LYS A 7 12.857 -4.799 -7.927 1.00 0.00 C ATOM 101 C LYS A 7 13.084 -6.214 -7.406 1.00 0.00 C ATOM 102 O LYS A 7 12.368 -7.144 -7.776 1.00 0.00 O ATOM 103 CB LYS A 7 11.726 -4.130 -7.142 1.00 0.00 C ATOM 104 CG LYS A 7 12.113 -3.749 -5.724 1.00 0.00 C ATOM 105 CD LYS A 7 12.908 -2.455 -5.691 1.00 0.00 C ATOM 106 CE LYS A 7 12.933 -1.851 -4.295 1.00 0.00 C ATOM 107 NZ LYS A 7 13.121 -0.374 -4.333 1.00 0.00 N ATOM 0 H LYS A 7 11.577 -5.050 -9.568 1.00 0.00 H new ATOM 0 HA LYS A 7 13.775 -4.228 -7.787 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.405 -3.235 -7.675 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.870 -4.805 -7.107 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.214 -3.640 -5.117 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.703 -4.551 -5.279 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.928 -2.645 -6.025 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.472 -1.741 -6.390 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.001 -2.085 -3.781 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.738 -2.305 -3.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.133 -0.000 -3.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.023 -0.151 -4.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.339 0.062 -4.862 1.00 0.00 H new ATOM 121 N ALA A 8 14.083 -6.370 -6.544 1.00 0.00 N ATOM 122 CA ALA A 8 14.401 -7.671 -5.969 1.00 0.00 C ATOM 123 C ALA A 8 13.160 -8.327 -5.375 1.00 0.00 C ATOM 124 O ALA A 8 12.604 -7.847 -4.386 1.00 0.00 O ATOM 125 CB ALA A 8 15.485 -7.531 -4.911 1.00 0.00 C ATOM 0 H ALA A 8 14.687 -5.611 -6.228 1.00 0.00 H new ATOM 0 HA ALA A 8 14.771 -8.313 -6.769 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.712 -8.511 -4.491 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.384 -7.114 -5.364 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.137 -6.868 -4.119 1.00 0.00 H new ATOM 131 N CYS A 9 12.728 -9.427 -5.983 1.00 0.00 N ATOM 132 CA CYS A 9 11.551 -10.148 -5.515 1.00 0.00 C ATOM 133 C CYS A 9 11.925 -11.550 -5.042 1.00 0.00 C ATOM 134 O CYS A 9 12.794 -12.200 -5.621 1.00 0.00 O ATOM 135 CB CYS A 9 10.504 -10.235 -6.627 1.00 0.00 C ATOM 136 SG CYS A 9 10.926 -11.409 -7.955 1.00 0.00 S ATOM 0 H CYS A 9 13.176 -9.838 -6.802 1.00 0.00 H new ATOM 0 HA CYS A 9 11.131 -9.599 -4.672 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.549 -10.525 -6.190 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.368 -9.245 -7.062 1.00 0.00 H new ATOM 141 N ASN A 10 11.261 -12.009 -3.986 1.00 0.00 N ATOM 142 CA ASN A 10 11.523 -13.334 -3.435 1.00 0.00 C ATOM 143 C ASN A 10 10.221 -14.090 -3.193 1.00 0.00 C ATOM 144 O ASN A 10 9.141 -13.505 -3.107 1.00 0.00 O ATOM 145 CB ASN A 10 12.310 -13.218 -2.127 1.00 0.00 C ATOM 146 CG ASN A 10 13.809 -13.216 -2.353 1.00 0.00 C ATOM 147 OD1 ASN A 10 14.430 -14.270 -2.487 1.00 0.00 O ATOM 148 ND2 ASN A 10 14.399 -12.027 -2.396 1.00 0.00 N ATOM 0 H ASN A 10 10.538 -11.483 -3.495 1.00 0.00 H new ATOM 0 HA ASN A 10 12.116 -13.891 -4.160 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.022 -12.301 -1.613 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.045 -14.048 -1.472 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.406 -11.962 -2.545 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.845 -11.178 -2.280 1.00 0.00 H new ATOM 155 N PRO A 11 10.322 -15.423 -3.079 1.00 0.00 N ATOM 156 CA PRO A 11 9.163 -16.288 -2.845 1.00 0.00 C ATOM 157 C PRO A 11 8.584 -16.115 -1.444 1.00 0.00 C ATOM 158 O PRO A 11 7.420 -16.431 -1.200 1.00 0.00 O ATOM 159 CB PRO A 11 9.732 -17.698 -3.017 1.00 0.00 C ATOM 160 CG PRO A 11 11.183 -17.562 -2.708 1.00 0.00 C ATOM 161 CD PRO A 11 11.578 -16.187 -3.171 1.00 0.00 C ATOM 0 HA PRO A 11 8.341 -16.060 -3.523 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.248 -18.405 -2.343 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.576 -18.067 -4.031 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.368 -17.682 -1.640 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.765 -18.328 -3.220 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.356 -15.758 -2.540 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.966 -16.202 -4.190 1.00 0.00 H new ATOM 169 N SER A 12 9.405 -15.610 -0.528 1.00 0.00 N ATOM 170 CA SER A 12 8.975 -15.398 0.849 1.00 0.00 C ATOM 171 C SER A 12 8.539 -13.952 1.065 1.00 0.00 C ATOM 172 O SER A 12 7.741 -13.659 1.954 1.00 0.00 O ATOM 173 CB SER A 12 10.105 -15.752 1.818 1.00 0.00 C ATOM 174 OG SER A 12 9.898 -15.150 3.084 1.00 0.00 O ATOM 0 H SER A 12 10.371 -15.340 -0.715 1.00 0.00 H new ATOM 0 HA SER A 12 8.122 -16.049 1.042 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.165 -16.834 1.932 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.059 -15.421 1.406 1.00 0.00 H new ATOM 0 HG SER A 12 10.633 -15.393 3.686 1.00 0.00 H new ATOM 180 N ASN A 13 9.070 -13.051 0.245 1.00 0.00 N ATOM 181 CA ASN A 13 8.737 -11.635 0.346 1.00 0.00 C ATOM 182 C ASN A 13 8.014 -11.155 -0.910 1.00 0.00 C ATOM 183 O ASN A 13 8.480 -10.246 -1.597 1.00 0.00 O ATOM 184 CB ASN A 13 10.003 -10.806 0.567 1.00 0.00 C ATOM 185 CG ASN A 13 9.733 -9.533 1.345 1.00 0.00 C ATOM 186 OD1 ASN A 13 9.132 -9.674 2.521 1.00 0.00 O flip ATOM 187 ND2 ASN A 13 10.061 -8.435 0.894 1.00 0.00 N flip ATOM 0 H ASN A 13 9.733 -13.276 -0.497 1.00 0.00 H new ATOM 0 HA ASN A 13 8.072 -11.504 1.199 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.738 -11.407 1.103 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.441 -10.552 -0.398 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.521 -8.373 -0.014 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.873 -7.587 1.429 1.00 0.00 H new ATOM 194 N ASP A 14 6.874 -11.772 -1.202 1.00 0.00 N ATOM 195 CA ASP A 14 6.086 -11.407 -2.373 1.00 0.00 C ATOM 196 C ASP A 14 5.308 -10.118 -2.125 1.00 0.00 C ATOM 197 O ASP A 14 4.079 -10.107 -2.170 1.00 0.00 O ATOM 198 CB ASP A 14 5.122 -12.537 -2.738 1.00 0.00 C ATOM 199 CG ASP A 14 4.319 -13.020 -1.546 1.00 0.00 C ATOM 200 OD1 ASP A 14 4.911 -13.659 -0.652 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.098 -12.759 -1.508 1.00 0.00 O ATOM 0 H ASP A 14 6.475 -12.527 -0.644 1.00 0.00 H new ATOM 0 HA ASP A 14 6.771 -11.242 -3.204 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.441 -12.192 -3.516 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.686 -13.371 -3.155 1.00 0.00 H new ATOM 206 N GLN A 15 6.034 -9.036 -1.862 1.00 0.00 N ATOM 207 CA GLN A 15 5.411 -7.743 -1.605 1.00 0.00 C ATOM 208 C GLN A 15 4.903 -7.117 -2.899 1.00 0.00 C ATOM 209 O GLN A 15 4.053 -6.226 -2.878 1.00 0.00 O ATOM 210 CB GLN A 15 6.406 -6.801 -0.924 1.00 0.00 C ATOM 211 CG GLN A 15 6.830 -7.261 0.461 1.00 0.00 C ATOM 212 CD GLN A 15 7.642 -6.215 1.200 1.00 0.00 C ATOM 213 OE1 GLN A 15 8.836 -6.051 0.951 1.00 0.00 O ATOM 214 NE2 GLN A 15 6.996 -5.501 2.114 1.00 0.00 N ATOM 0 H GLN A 15 7.053 -9.029 -1.821 1.00 0.00 H new ATOM 0 HA GLN A 15 4.560 -7.902 -0.942 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.291 -6.705 -1.553 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.960 -5.809 -0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.943 -7.507 1.045 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.417 -8.175 0.372 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.005 -5.671 2.287 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.490 -4.782 2.643 1.00 0.00 H new ATOM 223 N CYS A 16 5.428 -7.588 -4.025 1.00 0.00 N ATOM 224 CA CYS A 16 5.029 -7.075 -5.329 1.00 0.00 C ATOM 225 C CYS A 16 3.509 -7.070 -5.470 1.00 0.00 C ATOM 226 O CYS A 16 2.826 -7.970 -4.980 1.00 0.00 O ATOM 227 CB CYS A 16 5.653 -7.916 -6.445 1.00 0.00 C ATOM 228 SG CYS A 16 6.806 -6.995 -7.513 1.00 0.00 S ATOM 0 H CYS A 16 6.132 -8.325 -4.060 1.00 0.00 H new ATOM 0 HA CYS A 16 5.388 -6.049 -5.413 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.182 -8.758 -5.999 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.856 -8.331 -7.062 1.00 0.00 H new ATOM 233 N CYS A 17 2.986 -6.051 -6.143 1.00 0.00 N ATOM 234 CA CYS A 17 1.548 -5.928 -6.350 1.00 0.00 C ATOM 235 C CYS A 17 1.058 -6.937 -7.384 1.00 0.00 C ATOM 236 O CYS A 17 1.149 -6.701 -8.589 1.00 0.00 O ATOM 237 CB CYS A 17 1.196 -4.508 -6.799 1.00 0.00 C ATOM 238 SG CYS A 17 0.268 -3.545 -5.562 1.00 0.00 S ATOM 0 H CYS A 17 3.537 -5.298 -6.555 1.00 0.00 H new ATOM 0 HA CYS A 17 1.051 -6.136 -5.403 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.116 -3.977 -7.042 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.609 -4.563 -7.716 1.00 0.00 H new ATOM 243 N LYS A 18 0.539 -8.062 -6.906 1.00 0.00 N ATOM 244 CA LYS A 18 0.033 -9.107 -7.787 1.00 0.00 C ATOM 245 C LYS A 18 -1.417 -8.837 -8.176 1.00 0.00 C ATOM 246 O LYS A 18 -2.009 -9.580 -8.958 1.00 0.00 O ATOM 247 CB LYS A 18 0.143 -10.474 -7.107 1.00 0.00 C ATOM 248 CG LYS A 18 0.301 -11.628 -8.082 1.00 0.00 C ATOM 249 CD LYS A 18 0.391 -12.961 -7.359 1.00 0.00 C ATOM 250 CE LYS A 18 1.809 -13.246 -6.891 1.00 0.00 C ATOM 251 NZ LYS A 18 1.831 -14.145 -5.703 1.00 0.00 N ATOM 0 H LYS A 18 0.458 -8.274 -5.912 1.00 0.00 H new ATOM 0 HA LYS A 18 0.640 -9.108 -8.693 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.995 -10.465 -6.427 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.747 -10.641 -6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.544 -11.643 -8.770 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.198 -11.478 -8.683 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.282 -12.957 -6.502 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.058 -13.759 -8.022 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.374 -13.703 -7.703 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.306 -12.307 -6.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.816 -14.315 -5.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.313 -13.698 -4.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.380 -15.050 -5.944 1.00 0.00 H new ATOM 265 N SER A 19 -1.983 -7.768 -7.625 1.00 0.00 N ATOM 266 CA SER A 19 -3.364 -7.400 -7.913 1.00 0.00 C ATOM 267 C SER A 19 -3.434 -6.419 -9.079 1.00 0.00 C ATOM 268 O SER A 19 -4.503 -6.182 -9.642 1.00 0.00 O ATOM 269 CB SER A 19 -4.020 -6.786 -6.674 1.00 0.00 C ATOM 270 OG SER A 19 -5.388 -6.503 -6.909 1.00 0.00 O ATOM 0 H SER A 19 -1.506 -7.141 -6.976 1.00 0.00 H new ATOM 0 HA SER A 19 -3.904 -8.305 -8.190 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.927 -7.472 -5.832 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.498 -5.870 -6.399 1.00 0.00 H new ATOM 0 HG SER A 19 -5.554 -6.469 -7.874 1.00 0.00 H new ATOM 276 N SER A 20 -2.287 -5.850 -9.434 1.00 0.00 N ATOM 277 CA SER A 20 -2.217 -4.890 -10.530 1.00 0.00 C ATOM 278 C SER A 20 -1.571 -5.518 -11.761 1.00 0.00 C ATOM 279 O SER A 20 -2.260 -5.982 -12.671 1.00 0.00 O ATOM 280 CB SER A 20 -1.427 -3.652 -10.102 1.00 0.00 C ATOM 281 OG SER A 20 -2.296 -2.588 -9.755 1.00 0.00 O ATOM 0 H SER A 20 -1.393 -6.037 -8.979 1.00 0.00 H new ATOM 0 HA SER A 20 -3.234 -4.593 -10.786 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.791 -3.898 -9.252 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.769 -3.339 -10.912 1.00 0.00 H new ATOM 0 HG SER A 20 -1.767 -1.809 -9.483 1.00 0.00 H new ATOM 287 N LYS A 21 -0.243 -5.530 -11.784 1.00 0.00 N ATOM 288 CA LYS A 21 0.499 -6.101 -12.902 1.00 0.00 C ATOM 289 C LYS A 21 1.935 -6.417 -12.497 1.00 0.00 C ATOM 290 O LYS A 21 2.803 -6.614 -13.349 1.00 0.00 O ATOM 291 CB LYS A 21 0.494 -5.137 -14.090 1.00 0.00 C ATOM 292 CG LYS A 21 0.747 -3.691 -13.702 1.00 0.00 C ATOM 293 CD LYS A 21 -0.531 -2.869 -13.751 1.00 0.00 C ATOM 294 CE LYS A 21 -0.876 -2.461 -15.174 1.00 0.00 C ATOM 295 NZ LYS A 21 -0.241 -1.167 -15.551 1.00 0.00 N ATOM 0 H LYS A 21 0.343 -5.150 -11.040 1.00 0.00 H new ATOM 0 HA LYS A 21 0.009 -7.030 -13.194 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.255 -5.451 -14.805 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.468 -5.205 -14.598 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.168 -3.651 -12.697 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.486 -3.257 -14.375 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.353 -3.446 -13.327 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.416 -1.978 -13.134 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.550 -3.240 -15.864 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.958 -2.377 -15.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.501 -0.924 -16.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.571 -0.418 -14.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.793 -1.254 -15.479 1.00 0.00 H new ATOM 309 N LEU A 22 2.180 -6.466 -11.192 1.00 0.00 N ATOM 310 CA LEU A 22 3.512 -6.760 -10.674 1.00 0.00 C ATOM 311 C LEU A 22 3.596 -8.199 -10.173 1.00 0.00 C ATOM 312 O LEU A 22 2.987 -8.552 -9.163 1.00 0.00 O ATOM 313 CB LEU A 22 3.866 -5.793 -9.543 1.00 0.00 C ATOM 314 CG LEU A 22 3.383 -4.353 -9.716 1.00 0.00 C ATOM 315 CD1 LEU A 22 4.030 -3.444 -8.682 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.678 -3.857 -11.124 1.00 0.00 C ATOM 0 H LEU A 22 1.474 -6.306 -10.473 1.00 0.00 H new ATOM 0 HA LEU A 22 4.227 -6.635 -11.487 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.452 -6.185 -8.614 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.950 -5.780 -9.429 1.00 0.00 H new ATOM 0 HG LEU A 22 2.304 -4.332 -9.563 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.674 -2.423 -8.821 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.767 -3.787 -7.681 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.113 -3.470 -8.802 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.327 -2.830 -11.229 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.752 -3.894 -11.305 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.166 -4.491 -11.848 1.00 0.00 H new ATOM 328 N VAL A 23 4.355 -9.025 -10.885 1.00 0.00 N ATOM 329 CA VAL A 23 4.522 -10.424 -10.512 1.00 0.00 C ATOM 330 C VAL A 23 5.991 -10.830 -10.541 1.00 0.00 C ATOM 331 O VAL A 23 6.692 -10.592 -11.525 1.00 0.00 O ATOM 332 CB VAL A 23 3.725 -11.353 -11.446 1.00 0.00 C ATOM 333 CG1 VAL A 23 3.736 -12.780 -10.918 1.00 0.00 C ATOM 334 CG2 VAL A 23 2.300 -10.848 -11.611 1.00 0.00 C ATOM 0 H VAL A 23 4.865 -8.749 -11.724 1.00 0.00 H new ATOM 0 HA VAL A 23 4.140 -10.528 -9.496 1.00 0.00 H new ATOM 0 HB VAL A 23 4.203 -11.350 -12.426 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.168 -13.422 -11.591 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.764 -13.138 -10.857 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.284 -12.805 -9.926 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.751 -11.517 -12.274 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.809 -10.819 -10.638 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.316 -9.846 -12.039 1.00 0.00 H new ATOM 344 N CYS A 24 6.452 -11.443 -9.456 1.00 0.00 N ATOM 345 CA CYS A 24 7.838 -11.883 -9.356 1.00 0.00 C ATOM 346 C CYS A 24 8.205 -12.796 -10.523 1.00 0.00 C ATOM 347 O CYS A 24 7.794 -13.955 -10.570 1.00 0.00 O ATOM 348 CB CYS A 24 8.070 -12.612 -8.032 1.00 0.00 C ATOM 349 SG CYS A 24 9.810 -13.052 -7.719 1.00 0.00 S ATOM 0 H CYS A 24 5.885 -11.646 -8.633 1.00 0.00 H new ATOM 0 HA CYS A 24 8.476 -11.000 -9.393 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.713 -11.983 -7.216 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.469 -13.521 -8.020 1.00 0.00 H new ATOM 354 N SER A 25 8.980 -12.263 -11.462 1.00 0.00 N ATOM 355 CA SER A 25 9.400 -13.028 -12.631 1.00 0.00 C ATOM 356 C SER A 25 9.987 -14.374 -12.217 1.00 0.00 C ATOM 357 O SER A 25 10.515 -14.521 -11.115 1.00 0.00 O ATOM 358 CB SER A 25 10.429 -12.238 -13.442 1.00 0.00 C ATOM 359 OG SER A 25 10.293 -12.496 -14.828 1.00 0.00 O ATOM 0 H SER A 25 9.330 -11.305 -11.437 1.00 0.00 H new ATOM 0 HA SER A 25 8.522 -13.209 -13.250 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.304 -11.172 -13.253 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.435 -12.504 -13.116 1.00 0.00 H new ATOM 0 HG SER A 25 10.961 -11.978 -15.324 1.00 0.00 H new ATOM 365 N ARG A 26 9.890 -15.354 -13.110 1.00 0.00 N ATOM 366 CA ARG A 26 10.410 -16.689 -12.838 1.00 0.00 C ATOM 367 C ARG A 26 11.825 -16.844 -13.387 1.00 0.00 C ATOM 368 O ARG A 26 12.735 -17.273 -12.677 1.00 0.00 O ATOM 369 CB ARG A 26 9.495 -17.750 -13.452 1.00 0.00 C ATOM 370 CG ARG A 26 8.040 -17.618 -13.031 1.00 0.00 C ATOM 371 CD ARG A 26 7.834 -18.065 -11.592 1.00 0.00 C ATOM 372 NE ARG A 26 6.420 -18.108 -11.229 1.00 0.00 N ATOM 373 CZ ARG A 26 5.586 -19.060 -11.633 1.00 0.00 C ATOM 374 NH1 ARG A 26 6.023 -20.043 -12.409 1.00 0.00 N ATOM 375 NH2 ARG A 26 4.313 -19.030 -11.261 1.00 0.00 N ATOM 0 H ARG A 26 9.457 -15.249 -14.027 1.00 0.00 H new ATOM 0 HA ARG A 26 10.441 -16.826 -11.757 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.557 -17.686 -14.538 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.858 -18.738 -13.169 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.721 -16.581 -13.140 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.413 -18.216 -13.692 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.274 -19.052 -11.453 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.360 -17.384 -10.922 1.00 0.00 H new ATOM 0 HE ARG A 26 6.053 -17.367 -10.633 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.001 -20.069 -12.697 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.381 -20.773 -12.718 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.974 -18.276 -10.664 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.674 -19.761 -11.572 1.00 0.00 H new ATOM 389 N LYS A 27 12.004 -16.490 -14.655 1.00 0.00 N ATOM 390 CA LYS A 27 13.308 -16.588 -15.301 1.00 0.00 C ATOM 391 C LYS A 27 14.333 -15.709 -14.592 1.00 0.00 C ATOM 392 O LYS A 27 15.501 -16.078 -14.463 1.00 0.00 O ATOM 393 CB LYS A 27 13.203 -16.184 -16.773 1.00 0.00 C ATOM 394 CG LYS A 27 12.445 -14.886 -16.994 1.00 0.00 C ATOM 395 CD LYS A 27 12.714 -14.312 -18.375 1.00 0.00 C ATOM 396 CE LYS A 27 12.063 -15.150 -19.464 1.00 0.00 C ATOM 397 NZ LYS A 27 12.687 -14.912 -20.795 1.00 0.00 N ATOM 0 H LYS A 27 11.262 -16.132 -15.256 1.00 0.00 H new ATOM 0 HA LYS A 27 13.640 -17.624 -15.239 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.207 -16.084 -17.186 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.709 -16.983 -17.326 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.376 -15.063 -16.874 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.735 -14.160 -16.234 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.336 -13.291 -18.426 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.789 -14.263 -18.546 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.146 -16.206 -19.208 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.999 -14.917 -19.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.215 -15.502 -21.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.586 -13.909 -21.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.697 -15.159 -20.754 1.00 0.00 H new ATOM 411 N THR A 28 13.889 -14.543 -14.133 1.00 0.00 N ATOM 412 CA THR A 28 14.768 -13.611 -13.437 1.00 0.00 C ATOM 413 C THR A 28 14.415 -13.524 -11.957 1.00 0.00 C ATOM 414 O THR A 28 13.420 -14.097 -11.511 1.00 0.00 O ATOM 415 CB THR A 28 14.694 -12.202 -14.055 1.00 0.00 C ATOM 416 OG1 THR A 28 13.399 -11.635 -13.828 1.00 0.00 O ATOM 417 CG2 THR A 28 14.977 -12.250 -15.548 1.00 0.00 C ATOM 0 H THR A 28 12.926 -14.222 -14.231 1.00 0.00 H new ATOM 0 HA THR A 28 15.783 -13.994 -13.543 1.00 0.00 H new ATOM 0 HB THR A 28 15.451 -11.580 -13.578 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.361 -10.738 -14.221 1.00 0.00 H new ATOM 0 HG21 THR A 28 14.919 -11.243 -15.962 1.00 0.00 H new ATOM 0 HG22 THR A 28 15.975 -12.655 -15.716 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.240 -12.887 -16.038 1.00 0.00 H new ATOM 425 N ARG A 29 15.235 -12.803 -11.199 1.00 0.00 N ATOM 426 CA ARG A 29 15.009 -12.641 -9.768 1.00 0.00 C ATOM 427 C ARG A 29 14.318 -11.313 -9.473 1.00 0.00 C ATOM 428 O ARG A 29 13.963 -11.027 -8.330 1.00 0.00 O ATOM 429 CB ARG A 29 16.335 -12.718 -9.009 1.00 0.00 C ATOM 430 CG ARG A 29 16.190 -13.209 -7.578 1.00 0.00 C ATOM 431 CD ARG A 29 17.546 -13.433 -6.926 1.00 0.00 C ATOM 432 NE ARG A 29 18.227 -14.604 -7.470 1.00 0.00 N ATOM 433 CZ ARG A 29 19.458 -14.966 -7.123 1.00 0.00 C ATOM 434 NH1 ARG A 29 20.138 -14.250 -6.237 1.00 0.00 N ATOM 435 NH2 ARG A 29 20.011 -16.045 -7.662 1.00 0.00 N ATOM 0 H ARG A 29 16.062 -12.322 -11.552 1.00 0.00 H new ATOM 0 HA ARG A 29 14.359 -13.450 -9.434 1.00 0.00 H new ATOM 0 HB2 ARG A 29 17.013 -13.382 -9.545 1.00 0.00 H new ATOM 0 HB3 ARG A 29 16.797 -11.731 -9.000 1.00 0.00 H new ATOM 0 HG2 ARG A 29 15.622 -12.481 -6.998 1.00 0.00 H new ATOM 0 HG3 ARG A 29 15.622 -14.139 -7.567 1.00 0.00 H new ATOM 0 HD2 ARG A 29 18.169 -12.551 -7.072 1.00 0.00 H new ATOM 0 HD3 ARG A 29 17.416 -13.556 -5.851 1.00 0.00 H new ATOM 0 HE ARG A 29 17.731 -15.176 -8.154 1.00 0.00 H new ATOM 0 HH11 ARG A 29 19.716 -13.420 -5.821 1.00 0.00 H new ATOM 0 HH12 ARG A 29 21.082 -14.530 -5.972 1.00 0.00 H new ATOM 0 HH21 ARG A 29 19.491 -16.598 -8.344 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.956 -16.321 -7.395 1.00 0.00 H new ATOM 449 N TRP A 30 14.131 -10.507 -10.511 1.00 0.00 N ATOM 450 CA TRP A 30 13.483 -9.208 -10.364 1.00 0.00 C ATOM 451 C TRP A 30 12.026 -9.274 -10.808 1.00 0.00 C ATOM 452 O TRP A 30 11.678 -10.023 -11.722 1.00 0.00 O ATOM 453 CB TRP A 30 14.229 -8.147 -11.174 1.00 0.00 C ATOM 454 CG TRP A 30 14.464 -8.545 -12.600 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.515 -8.754 -13.560 1.00 0.00 C ATOM 456 CD2 TRP A 30 15.730 -8.785 -13.225 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.115 -9.108 -14.744 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.473 -9.134 -14.565 1.00 0.00 C ATOM 459 CE3 TRP A 30 17.055 -8.737 -12.784 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.492 -9.433 -15.465 1.00 0.00 C ATOM 461 CZ3 TRP A 30 18.065 -9.035 -13.678 1.00 0.00 C ATOM 462 CH2 TRP A 30 17.780 -9.378 -15.006 1.00 0.00 C ATOM 0 H TRP A 30 14.419 -10.729 -11.464 1.00 0.00 H new ATOM 0 HA TRP A 30 13.510 -8.934 -9.309 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.660 -7.217 -11.153 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.188 -7.945 -10.698 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.450 -8.655 -13.410 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.628 -9.318 -15.615 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.285 -8.472 -11.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.274 -9.699 -16.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.093 -9.003 -13.347 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.593 -9.603 -15.681 1.00 0.00 H new ATOM 473 N CYS A 31 11.177 -8.485 -10.158 1.00 0.00 N ATOM 474 CA CYS A 31 9.757 -8.453 -10.486 1.00 0.00 C ATOM 475 C CYS A 31 9.539 -7.945 -11.908 1.00 0.00 C ATOM 476 O CYS A 31 10.233 -7.040 -12.369 1.00 0.00 O ATOM 477 CB CYS A 31 9.003 -7.564 -9.494 1.00 0.00 C ATOM 478 SG CYS A 31 7.995 -8.485 -8.288 1.00 0.00 S ATOM 0 H CYS A 31 11.448 -7.859 -9.400 1.00 0.00 H new ATOM 0 HA CYS A 31 9.371 -9.470 -10.419 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.723 -6.948 -8.955 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.356 -6.886 -10.050 1.00 0.00 H new ATOM 483 N ALA A 32 8.569 -8.536 -12.599 1.00 0.00 N ATOM 484 CA ALA A 32 8.257 -8.143 -13.968 1.00 0.00 C ATOM 485 C ALA A 32 6.755 -7.967 -14.159 1.00 0.00 C ATOM 486 O ALA A 32 5.980 -8.082 -13.209 1.00 0.00 O ATOM 487 CB ALA A 32 8.799 -9.172 -14.949 1.00 0.00 C ATOM 0 H ALA A 32 7.986 -9.289 -12.233 1.00 0.00 H new ATOM 0 HA ALA A 32 8.737 -7.184 -14.163 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.559 -8.866 -15.967 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.881 -9.246 -14.838 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.346 -10.142 -14.746 1.00 0.00 H new ATOM 493 N TYR A 33 6.349 -7.687 -15.393 1.00 0.00 N ATOM 494 CA TYR A 33 4.939 -7.492 -15.708 1.00 0.00 C ATOM 495 C TYR A 33 4.400 -8.655 -16.536 1.00 0.00 C ATOM 496 O TYR A 33 3.193 -8.889 -16.583 1.00 0.00 O ATOM 497 CB TYR A 33 4.742 -6.178 -16.466 1.00 0.00 C ATOM 498 CG TYR A 33 5.716 -5.983 -17.605 1.00 0.00 C ATOM 499 CD1 TYR A 33 5.657 -6.781 -18.741 1.00 0.00 C ATOM 500 CD2 TYR A 33 6.696 -5.000 -17.547 1.00 0.00 C ATOM 501 CE1 TYR A 33 6.545 -6.607 -19.784 1.00 0.00 C ATOM 502 CE2 TYR A 33 7.588 -4.817 -18.586 1.00 0.00 C ATOM 503 CZ TYR A 33 7.509 -5.624 -19.702 1.00 0.00 C ATOM 504 OH TYR A 33 8.396 -5.447 -20.739 1.00 0.00 O ATOM 0 H TYR A 33 6.977 -7.590 -16.191 1.00 0.00 H new ATOM 0 HA TYR A 33 4.385 -7.450 -14.770 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.726 -6.144 -16.859 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.842 -5.347 -15.768 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.903 -7.551 -18.809 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.762 -4.368 -16.674 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.485 -7.237 -20.659 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.343 -4.047 -18.525 1.00 0.00 H new ATOM 0 HH TYR A 33 9.009 -4.713 -20.524 1.00 0.00 H new