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 -178:sc= 1.23 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0832 K(o=-0.083,f=-0.93) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0347 X(o=-0.035,f=-0.0064) USER MOD Single : A 15 GLN : amide:sc= -0.0538 K(o=-0.054,f=-4.2!) USER MOD Single : A 18 LYS NZ :NH3+ 161:sc= -0.0675 (180deg=-0.536) 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+ -128:sc= 0 (180deg=-0.422) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.212 -1.603 -2.505 1.00 0.00 N ATOM 17 CA CYS A 2 3.845 -2.827 -2.980 1.00 0.00 C ATOM 18 C CYS A 2 5.169 -2.521 -3.674 1.00 0.00 C ATOM 19 O CYS A 2 5.584 -1.364 -3.764 1.00 0.00 O ATOM 20 CB CYS A 2 2.913 -3.569 -3.940 1.00 0.00 C ATOM 21 SG CYS A 2 2.105 -2.495 -5.169 1.00 0.00 S ATOM 0 HA CYS A 2 4.046 -3.461 -2.116 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.484 -4.336 -4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.145 -4.082 -3.361 1.00 0.00 H new ATOM 26 N LEU A 3 5.829 -3.565 -4.165 1.00 0.00 N ATOM 27 CA LEU A 3 7.106 -3.409 -4.852 1.00 0.00 C ATOM 28 C LEU A 3 6.902 -2.869 -6.264 1.00 0.00 C ATOM 29 O LEU A 3 5.771 -2.660 -6.701 1.00 0.00 O ATOM 30 CB LEU A 3 7.845 -4.747 -4.906 1.00 0.00 C ATOM 31 CG LEU A 3 8.745 -5.065 -3.712 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.167 -4.474 -2.435 1.00 0.00 C ATOM 33 CD2 LEU A 3 8.930 -6.569 -3.569 1.00 0.00 C ATOM 0 H LEU A 3 5.500 -4.528 -4.100 1.00 0.00 H new ATOM 0 HA LEU A 3 7.707 -2.692 -4.293 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.107 -5.543 -5.001 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.454 -4.767 -5.810 1.00 0.00 H new ATOM 0 HG LEU A 3 9.721 -4.614 -3.888 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.821 -4.711 -1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.087 -3.392 -2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.178 -4.895 -2.254 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.573 -6.777 -2.714 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.960 -7.042 -3.417 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.389 -6.967 -4.474 1.00 0.00 H new ATOM 45 N GLU A 4 8.005 -2.650 -6.973 1.00 0.00 N ATOM 46 CA GLU A 4 7.946 -2.137 -8.337 1.00 0.00 C ATOM 47 C GLU A 4 8.607 -3.106 -9.312 1.00 0.00 C ATOM 48 O GLU A 4 8.963 -4.227 -8.945 1.00 0.00 O ATOM 49 CB GLU A 4 8.627 -0.769 -8.421 1.00 0.00 C ATOM 50 CG GLU A 4 7.846 0.251 -9.232 1.00 0.00 C ATOM 51 CD GLU A 4 7.980 1.659 -8.684 1.00 0.00 C ATOM 52 OE1 GLU A 4 7.502 1.903 -7.556 1.00 0.00 O ATOM 53 OE2 GLU A 4 8.561 2.515 -9.382 1.00 0.00 O ATOM 0 H GLU A 4 8.949 -2.820 -6.626 1.00 0.00 H new ATOM 0 HA GLU A 4 6.897 -2.031 -8.612 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.774 -0.383 -7.412 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.616 -0.891 -8.863 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.195 0.232 -10.265 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.793 -0.031 -9.246 1.00 0.00 H new ATOM 60 N ILE A 5 8.768 -2.668 -10.556 1.00 0.00 N ATOM 61 CA ILE A 5 9.386 -3.496 -11.584 1.00 0.00 C ATOM 62 C ILE A 5 10.905 -3.497 -11.449 1.00 0.00 C ATOM 63 O ILE A 5 11.509 -2.482 -11.101 1.00 0.00 O ATOM 64 CB ILE A 5 9.008 -3.015 -12.997 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.597 -3.486 -13.359 1.00 0.00 C ATOM 66 CG2 ILE A 5 10.018 -3.519 -14.016 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.483 -4.986 -13.519 1.00 0.00 C ATOM 0 H ILE A 5 8.479 -1.744 -10.876 1.00 0.00 H new ATOM 0 HA ILE A 5 9.010 -4.509 -11.441 1.00 0.00 H new ATOM 0 HB ILE A 5 9.022 -1.925 -13.010 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.903 -3.158 -12.585 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.289 -3.005 -14.288 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.737 -3.171 -15.010 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.008 -3.139 -13.765 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.034 -4.609 -14.005 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.456 -5.248 -13.775 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.151 -5.319 -14.313 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.759 -5.474 -12.584 1.00 0.00 H new ATOM 79 N PHE A 6 11.517 -4.643 -11.729 1.00 0.00 N ATOM 80 CA PHE A 6 12.967 -4.776 -11.640 1.00 0.00 C ATOM 81 C PHE A 6 13.428 -4.739 -10.186 1.00 0.00 C ATOM 82 O PHE A 6 14.585 -4.434 -9.897 1.00 0.00 O ATOM 83 CB PHE A 6 13.652 -3.662 -12.433 1.00 0.00 C ATOM 84 CG PHE A 6 14.988 -4.061 -12.994 1.00 0.00 C ATOM 85 CD1 PHE A 6 15.110 -5.183 -13.797 1.00 0.00 C ATOM 86 CD2 PHE A 6 16.121 -3.312 -12.719 1.00 0.00 C ATOM 87 CE1 PHE A 6 16.338 -5.552 -14.313 1.00 0.00 C ATOM 88 CE2 PHE A 6 17.351 -3.676 -13.233 1.00 0.00 C ATOM 89 CZ PHE A 6 17.459 -4.797 -14.032 1.00 0.00 C ATOM 0 H PHE A 6 11.032 -5.492 -12.019 1.00 0.00 H new ATOM 0 HA PHE A 6 13.246 -5.740 -12.066 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.000 -3.355 -13.251 1.00 0.00 H new ATOM 0 HB3 PHE A 6 13.783 -2.794 -11.787 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.236 -5.776 -14.022 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.042 -2.434 -12.096 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.420 -6.431 -14.936 1.00 0.00 H new ATOM 0 HE2 PHE A 6 18.227 -3.084 -13.010 1.00 0.00 H new ATOM 0 HZ PHE A 6 18.419 -5.083 -14.436 1.00 0.00 H new ATOM 99 N LYS A 7 12.514 -5.050 -9.273 1.00 0.00 N ATOM 100 CA LYS A 7 12.824 -5.053 -7.849 1.00 0.00 C ATOM 101 C LYS A 7 13.076 -6.473 -7.350 1.00 0.00 C ATOM 102 O LYS A 7 12.306 -7.388 -7.640 1.00 0.00 O ATOM 103 CB LYS A 7 11.681 -4.417 -7.055 1.00 0.00 C ATOM 104 CG LYS A 7 11.822 -2.915 -6.883 1.00 0.00 C ATOM 105 CD LYS A 7 11.246 -2.449 -5.556 1.00 0.00 C ATOM 106 CE LYS A 7 12.286 -2.507 -4.447 1.00 0.00 C ATOM 107 NZ LYS A 7 13.111 -1.268 -4.395 1.00 0.00 N ATOM 0 H LYS A 7 11.551 -5.304 -9.495 1.00 0.00 H new ATOM 0 HA LYS A 7 13.731 -4.468 -7.699 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.738 -4.630 -7.558 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.630 -4.884 -6.071 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.875 -2.639 -6.941 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.313 -2.405 -7.701 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.876 -1.429 -5.657 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.393 -3.072 -5.289 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.787 -2.652 -3.489 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.935 -3.369 -4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.807 -1.347 -3.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.607 -1.143 -5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.495 -0.448 -4.221 1.00 0.00 H new ATOM 121 N ALA A 8 14.157 -6.648 -6.597 1.00 0.00 N ATOM 122 CA ALA A 8 14.506 -7.955 -6.055 1.00 0.00 C ATOM 123 C ALA A 8 13.312 -8.599 -5.360 1.00 0.00 C ATOM 124 O ALA A 8 12.943 -8.213 -4.250 1.00 0.00 O ATOM 125 CB ALA A 8 15.676 -7.830 -5.090 1.00 0.00 C ATOM 0 H ALA A 8 14.806 -5.901 -6.349 1.00 0.00 H new ATOM 0 HA ALA A 8 14.799 -8.598 -6.885 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.926 -8.814 -4.692 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.539 -7.421 -5.615 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.402 -7.166 -4.270 1.00 0.00 H new ATOM 131 N CYS A 9 12.709 -9.582 -6.020 1.00 0.00 N ATOM 132 CA CYS A 9 11.554 -10.280 -5.466 1.00 0.00 C ATOM 133 C CYS A 9 11.960 -11.637 -4.898 1.00 0.00 C ATOM 134 O CYS A 9 12.780 -12.345 -5.480 1.00 0.00 O ATOM 135 CB CYS A 9 10.481 -10.465 -6.541 1.00 0.00 C ATOM 136 SG CYS A 9 10.951 -11.619 -7.870 1.00 0.00 S ATOM 0 H CYS A 9 13.001 -9.914 -6.939 1.00 0.00 H new ATOM 0 HA CYS A 9 11.148 -9.674 -4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.567 -10.825 -6.069 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.252 -9.495 -6.981 1.00 0.00 H new ATOM 141 N ASN A 10 11.379 -11.991 -3.756 1.00 0.00 N ATOM 142 CA ASN A 10 11.679 -13.262 -3.108 1.00 0.00 C ATOM 143 C ASN A 10 10.418 -13.879 -2.510 1.00 0.00 C ATOM 144 O ASN A 10 9.413 -13.205 -2.286 1.00 0.00 O ATOM 145 CB ASN A 10 12.732 -13.065 -2.015 1.00 0.00 C ATOM 146 CG ASN A 10 14.144 -13.272 -2.529 1.00 0.00 C ATOM 147 OD1 ASN A 10 14.419 -14.229 -3.252 1.00 0.00 O ATOM 148 ND2 ASN A 10 15.046 -12.372 -2.156 1.00 0.00 N ATOM 0 H ASN A 10 10.698 -11.415 -3.261 1.00 0.00 H new ATOM 0 HA ASN A 10 12.072 -13.943 -3.863 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.642 -12.060 -1.604 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.539 -13.761 -1.199 1.00 0.00 H new ATOM 0 HD21 ASN A 10 16.013 -12.458 -2.470 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.772 -11.594 -1.555 1.00 0.00 H new ATOM 155 N PRO A 11 10.471 -15.193 -2.243 1.00 0.00 N ATOM 156 CA PRO A 11 9.343 -15.930 -1.667 1.00 0.00 C ATOM 157 C PRO A 11 9.082 -15.546 -0.214 1.00 0.00 C ATOM 158 O PRO A 11 8.076 -15.945 0.372 1.00 0.00 O ATOM 159 CB PRO A 11 9.788 -17.391 -1.762 1.00 0.00 C ATOM 160 CG PRO A 11 11.277 -17.334 -1.773 1.00 0.00 C ATOM 161 CD PRO A 11 11.637 -16.060 -2.485 1.00 0.00 C ATOM 0 HA PRO A 11 8.409 -15.720 -2.189 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.420 -17.972 -0.917 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.403 -17.864 -2.666 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.675 -17.340 -0.758 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.697 -18.200 -2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.553 -15.622 -2.087 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.800 -16.227 -3.550 1.00 0.00 H new ATOM 169 N SER A 12 9.995 -14.771 0.362 1.00 0.00 N ATOM 170 CA SER A 12 9.865 -14.336 1.748 1.00 0.00 C ATOM 171 C SER A 12 9.299 -12.922 1.823 1.00 0.00 C ATOM 172 O SER A 12 8.721 -12.526 2.834 1.00 0.00 O ATOM 173 CB SER A 12 11.223 -14.392 2.451 1.00 0.00 C ATOM 174 OG SER A 12 11.071 -14.321 3.858 1.00 0.00 O ATOM 0 H SER A 12 10.833 -14.431 -0.110 1.00 0.00 H new ATOM 0 HA SER A 12 9.174 -15.012 2.252 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.737 -15.315 2.184 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.848 -13.568 2.107 1.00 0.00 H new ATOM 0 HG SER A 12 11.952 -14.360 4.285 1.00 0.00 H new ATOM 180 N ASN A 13 9.468 -12.165 0.743 1.00 0.00 N ATOM 181 CA ASN A 13 8.975 -10.794 0.686 1.00 0.00 C ATOM 182 C ASN A 13 7.972 -10.624 -0.452 1.00 0.00 C ATOM 183 O ASN A 13 8.220 -9.888 -1.407 1.00 0.00 O ATOM 184 CB ASN A 13 10.139 -9.818 0.504 1.00 0.00 C ATOM 185 CG ASN A 13 9.803 -8.421 0.990 1.00 0.00 C ATOM 186 OD1 ASN A 13 9.767 -7.472 0.207 1.00 0.00 O ATOM 187 ND2 ASN A 13 9.556 -8.290 2.288 1.00 0.00 N ATOM 0 H ASN A 13 9.942 -12.478 -0.104 1.00 0.00 H new ATOM 0 HA ASN A 13 8.471 -10.576 1.628 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.009 -10.189 1.046 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.414 -9.777 -0.550 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.325 -7.374 2.673 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.597 -9.105 2.900 1.00 0.00 H new ATOM 194 N ASP A 14 6.840 -11.310 -0.342 1.00 0.00 N ATOM 195 CA ASP A 14 5.798 -11.234 -1.360 1.00 0.00 C ATOM 196 C ASP A 14 5.030 -9.920 -1.255 1.00 0.00 C ATOM 197 O ASP A 14 3.853 -9.906 -0.899 1.00 0.00 O ATOM 198 CB ASP A 14 4.835 -12.414 -1.224 1.00 0.00 C ATOM 199 CG ASP A 14 4.186 -12.476 0.145 1.00 0.00 C ATOM 200 OD1 ASP A 14 4.914 -12.681 1.138 1.00 0.00 O ATOM 201 OD2 ASP A 14 2.949 -12.321 0.223 1.00 0.00 O ATOM 0 H ASP A 14 6.620 -11.925 0.442 1.00 0.00 H new ATOM 0 HA ASP A 14 6.277 -11.277 -2.338 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.060 -12.337 -1.987 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.374 -13.343 -1.410 1.00 0.00 H new ATOM 206 N GLN A 15 5.706 -8.819 -1.567 1.00 0.00 N ATOM 207 CA GLN A 15 5.088 -7.500 -1.505 1.00 0.00 C ATOM 208 C GLN A 15 4.663 -7.033 -2.894 1.00 0.00 C ATOM 209 O GLN A 15 3.792 -6.174 -3.032 1.00 0.00 O ATOM 210 CB GLN A 15 6.054 -6.488 -0.887 1.00 0.00 C ATOM 211 CG GLN A 15 6.305 -6.714 0.595 1.00 0.00 C ATOM 212 CD GLN A 15 6.959 -5.522 1.265 1.00 0.00 C ATOM 213 OE1 GLN A 15 7.719 -4.783 0.638 1.00 0.00 O ATOM 214 NE2 GLN A 15 6.667 -5.328 2.546 1.00 0.00 N ATOM 0 H GLN A 15 6.681 -8.814 -1.865 1.00 0.00 H new ATOM 0 HA GLN A 15 4.200 -7.572 -0.878 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.004 -6.533 -1.419 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.656 -5.484 -1.031 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.359 -6.931 1.091 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.940 -7.591 0.722 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.032 -5.965 3.027 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.078 -4.542 3.049 1.00 0.00 H new ATOM 223 N CYS A 16 5.285 -7.603 -3.920 1.00 0.00 N ATOM 224 CA CYS A 16 4.973 -7.245 -5.299 1.00 0.00 C ATOM 225 C CYS A 16 3.471 -7.319 -5.553 1.00 0.00 C ATOM 226 O CYS A 16 2.827 -8.325 -5.252 1.00 0.00 O ATOM 227 CB CYS A 16 5.712 -8.171 -6.268 1.00 0.00 C ATOM 228 SG CYS A 16 6.695 -7.296 -7.528 1.00 0.00 S ATOM 0 H CYS A 16 6.009 -8.315 -3.823 1.00 0.00 H new ATOM 0 HA CYS A 16 5.302 -6.219 -5.465 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.372 -8.825 -5.697 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.985 -8.810 -6.769 1.00 0.00 H new ATOM 233 N CYS A 17 2.917 -6.247 -6.110 1.00 0.00 N ATOM 234 CA CYS A 17 1.491 -6.189 -6.406 1.00 0.00 C ATOM 235 C CYS A 17 1.105 -7.246 -7.437 1.00 0.00 C ATOM 236 O CYS A 17 1.204 -7.019 -8.643 1.00 0.00 O ATOM 237 CB CYS A 17 1.111 -4.798 -6.919 1.00 0.00 C ATOM 238 SG CYS A 17 0.442 -3.690 -5.638 1.00 0.00 S ATOM 0 H CYS A 17 3.435 -5.406 -6.365 1.00 0.00 H new ATOM 0 HA CYS A 17 0.946 -6.391 -5.484 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.991 -4.333 -7.363 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.373 -4.905 -7.714 1.00 0.00 H new ATOM 243 N LYS A 18 0.665 -8.403 -6.953 1.00 0.00 N ATOM 244 CA LYS A 18 0.262 -9.496 -7.830 1.00 0.00 C ATOM 245 C LYS A 18 -1.189 -9.334 -8.271 1.00 0.00 C ATOM 246 O LYS A 18 -1.721 -10.165 -9.007 1.00 0.00 O ATOM 247 CB LYS A 18 0.444 -10.840 -7.121 1.00 0.00 C ATOM 248 CG LYS A 18 1.832 -11.433 -7.290 1.00 0.00 C ATOM 249 CD LYS A 18 1.863 -12.470 -8.400 1.00 0.00 C ATOM 250 CE LYS A 18 1.543 -13.861 -7.874 1.00 0.00 C ATOM 251 NZ LYS A 18 0.078 -14.130 -7.875 1.00 0.00 N ATOM 0 H LYS A 18 0.578 -8.608 -5.958 1.00 0.00 H new ATOM 0 HA LYS A 18 0.897 -9.470 -8.716 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.240 -10.711 -6.058 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.293 -11.546 -7.504 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.544 -10.638 -7.513 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.150 -11.891 -6.353 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.144 -12.198 -9.173 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.848 -12.474 -8.867 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.050 -14.607 -8.487 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.931 -13.964 -6.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.087 -15.156 -7.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.360 -13.669 -7.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.344 -13.753 -8.748 1.00 0.00 H new ATOM 265 N SER A 19 -1.824 -8.258 -7.816 1.00 0.00 N ATOM 266 CA SER A 19 -3.215 -7.988 -8.162 1.00 0.00 C ATOM 267 C SER A 19 -3.305 -7.005 -9.325 1.00 0.00 C ATOM 268 O SER A 19 -4.373 -6.807 -9.903 1.00 0.00 O ATOM 269 CB SER A 19 -3.965 -7.432 -6.950 1.00 0.00 C ATOM 270 OG SER A 19 -5.352 -7.711 -7.037 1.00 0.00 O ATOM 0 H SER A 19 -1.398 -7.559 -7.207 1.00 0.00 H new ATOM 0 HA SER A 19 -3.677 -8.927 -8.467 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.560 -7.867 -6.037 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.811 -6.355 -6.886 1.00 0.00 H new ATOM 0 HG SER A 19 -5.809 -7.347 -6.250 1.00 0.00 H new ATOM 276 N SER A 20 -2.175 -6.391 -9.661 1.00 0.00 N ATOM 277 CA SER A 20 -2.126 -5.425 -10.753 1.00 0.00 C ATOM 278 C SER A 20 -1.430 -6.019 -11.973 1.00 0.00 C ATOM 279 O SER A 20 -2.080 -6.506 -12.899 1.00 0.00 O ATOM 280 CB SER A 20 -1.399 -4.155 -10.305 1.00 0.00 C ATOM 281 OG SER A 20 -2.319 -3.163 -9.885 1.00 0.00 O ATOM 0 H SER A 20 -1.282 -6.545 -9.193 1.00 0.00 H new ATOM 0 HA SER A 20 -3.150 -5.172 -11.028 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.716 -4.392 -9.489 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.793 -3.770 -11.125 1.00 0.00 H new ATOM 0 HG SER A 20 -1.830 -2.362 -9.602 1.00 0.00 H new ATOM 287 N LYS A 21 -0.102 -5.977 -11.968 1.00 0.00 N ATOM 288 CA LYS A 21 0.686 -6.511 -13.073 1.00 0.00 C ATOM 289 C LYS A 21 2.113 -6.812 -12.628 1.00 0.00 C ATOM 290 O LYS A 21 3.010 -6.982 -13.456 1.00 0.00 O ATOM 291 CB LYS A 21 0.702 -5.522 -14.241 1.00 0.00 C ATOM 292 CG LYS A 21 0.894 -4.077 -13.811 1.00 0.00 C ATOM 293 CD LYS A 21 -0.403 -3.292 -13.898 1.00 0.00 C ATOM 294 CE LYS A 21 -0.669 -2.810 -15.317 1.00 0.00 C ATOM 295 NZ LYS A 21 -0.354 -1.364 -15.480 1.00 0.00 N ATOM 0 H LYS A 21 0.452 -5.578 -11.210 1.00 0.00 H new ATOM 0 HA LYS A 21 0.222 -7.442 -13.400 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.502 -5.797 -14.928 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.235 -5.607 -14.791 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.270 -4.048 -12.788 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.648 -3.606 -14.441 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.231 -3.917 -13.564 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.358 -2.436 -13.224 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.070 -3.393 -16.017 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.715 -2.985 -15.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.548 -1.075 -16.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.943 -0.805 -14.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.650 -1.201 -15.264 1.00 0.00 H new ATOM 309 N LEU A 22 2.318 -6.878 -11.318 1.00 0.00 N ATOM 310 CA LEU A 22 3.637 -7.160 -10.763 1.00 0.00 C ATOM 311 C LEU A 22 3.727 -8.605 -10.281 1.00 0.00 C ATOM 312 O LEU A 22 3.119 -8.974 -9.276 1.00 0.00 O ATOM 313 CB LEU A 22 3.941 -6.205 -9.607 1.00 0.00 C ATOM 314 CG LEU A 22 3.481 -4.759 -9.793 1.00 0.00 C ATOM 315 CD1 LEU A 22 4.112 -3.859 -8.742 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.820 -4.267 -11.192 1.00 0.00 C ATOM 0 H LEU A 22 1.588 -6.740 -10.620 1.00 0.00 H new ATOM 0 HA LEU A 22 4.375 -7.012 -11.551 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.476 -6.600 -8.704 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.018 -6.204 -9.437 1.00 0.00 H new ATOM 0 HG LEU A 22 2.399 -4.724 -9.670 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.773 -2.834 -8.890 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.818 -4.198 -7.749 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.197 -3.899 -8.833 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.485 -3.236 -11.306 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.898 -4.317 -11.344 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.320 -4.895 -11.930 1.00 0.00 H new ATOM 328 N VAL A 23 4.493 -9.417 -11.002 1.00 0.00 N ATOM 329 CA VAL A 23 4.666 -10.820 -10.647 1.00 0.00 C ATOM 330 C VAL A 23 6.141 -11.204 -10.627 1.00 0.00 C ATOM 331 O VAL A 23 6.866 -10.981 -11.597 1.00 0.00 O ATOM 332 CB VAL A 23 3.920 -11.744 -11.628 1.00 0.00 C ATOM 333 CG1 VAL A 23 4.136 -13.203 -11.257 1.00 0.00 C ATOM 334 CG2 VAL A 23 2.437 -11.406 -11.654 1.00 0.00 C ATOM 0 H VAL A 23 5.004 -9.127 -11.836 1.00 0.00 H new ATOM 0 HA VAL A 23 4.246 -10.947 -9.649 1.00 0.00 H new ATOM 0 HB VAL A 23 4.324 -11.585 -12.628 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.601 -13.840 -11.961 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.201 -13.434 -11.294 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.761 -13.382 -10.249 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.925 -12.068 -12.352 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.017 -11.535 -10.657 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.305 -10.372 -11.972 1.00 0.00 H new ATOM 344 N CYS A 24 6.581 -11.784 -9.515 1.00 0.00 N ATOM 345 CA CYS A 24 7.970 -12.201 -9.368 1.00 0.00 C ATOM 346 C CYS A 24 8.404 -13.076 -10.539 1.00 0.00 C ATOM 347 O CYS A 24 8.042 -14.250 -10.618 1.00 0.00 O ATOM 348 CB CYS A 24 8.160 -12.959 -8.052 1.00 0.00 C ATOM 349 SG CYS A 24 9.900 -13.306 -7.639 1.00 0.00 S ATOM 0 H CYS A 24 5.995 -11.976 -8.702 1.00 0.00 H new ATOM 0 HA CYS A 24 8.592 -11.306 -9.358 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.714 -12.379 -7.244 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.615 -13.902 -8.106 1.00 0.00 H new ATOM 354 N SER A 25 9.181 -12.497 -11.449 1.00 0.00 N ATOM 355 CA SER A 25 9.661 -13.223 -12.619 1.00 0.00 C ATOM 356 C SER A 25 10.303 -14.546 -12.211 1.00 0.00 C ATOM 357 O SER A 25 10.824 -14.681 -11.104 1.00 0.00 O ATOM 358 CB SER A 25 10.668 -12.372 -13.395 1.00 0.00 C ATOM 359 OG SER A 25 10.548 -12.587 -14.791 1.00 0.00 O ATOM 0 H SER A 25 9.492 -11.527 -11.398 1.00 0.00 H new ATOM 0 HA SER A 25 8.806 -13.437 -13.260 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.507 -11.318 -13.171 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.680 -12.615 -13.072 1.00 0.00 H new ATOM 0 HG SER A 25 11.201 -12.031 -15.265 1.00 0.00 H new ATOM 365 N ARG A 26 10.261 -15.519 -13.115 1.00 0.00 N ATOM 366 CA ARG A 26 10.837 -16.832 -12.851 1.00 0.00 C ATOM 367 C ARG A 26 12.278 -16.904 -13.347 1.00 0.00 C ATOM 368 O ARG A 26 13.196 -17.204 -12.583 1.00 0.00 O ATOM 369 CB ARG A 26 10.000 -17.924 -13.521 1.00 0.00 C ATOM 370 CG ARG A 26 10.582 -19.319 -13.365 1.00 0.00 C ATOM 371 CD ARG A 26 10.559 -19.774 -11.914 1.00 0.00 C ATOM 372 NE ARG A 26 9.197 -19.942 -11.415 1.00 0.00 N ATOM 373 CZ ARG A 26 8.904 -20.150 -10.136 1.00 0.00 C ATOM 374 NH1 ARG A 26 9.871 -20.215 -9.232 1.00 0.00 N ATOM 375 NH2 ARG A 26 7.639 -20.294 -9.759 1.00 0.00 N ATOM 0 H ARG A 26 9.834 -15.423 -14.036 1.00 0.00 H new ATOM 0 HA ARG A 26 10.834 -16.992 -11.773 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.995 -17.910 -13.099 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.904 -17.696 -14.583 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.015 -20.021 -13.977 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.607 -19.330 -13.735 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.098 -20.717 -11.821 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.084 -19.045 -11.297 1.00 0.00 H new ATOM 0 HE ARG A 26 8.429 -19.897 -12.085 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.844 -20.105 -9.517 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.642 -20.375 -8.251 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.892 -20.245 -10.452 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.415 -20.454 -8.777 1.00 0.00 H new ATOM 389 N LYS A 27 12.470 -16.628 -14.633 1.00 0.00 N ATOM 390 CA LYS A 27 13.798 -16.660 -15.233 1.00 0.00 C ATOM 391 C LYS A 27 14.762 -15.758 -14.469 1.00 0.00 C ATOM 392 O LYS A 27 15.928 -16.102 -14.273 1.00 0.00 O ATOM 393 CB LYS A 27 13.729 -16.224 -16.698 1.00 0.00 C ATOM 394 CG LYS A 27 12.887 -14.981 -16.924 1.00 0.00 C ATOM 395 CD LYS A 27 13.152 -14.368 -18.290 1.00 0.00 C ATOM 396 CE LYS A 27 12.236 -14.958 -19.352 1.00 0.00 C ATOM 397 NZ LYS A 27 12.799 -16.205 -19.939 1.00 0.00 N ATOM 0 H LYS A 27 11.721 -16.379 -15.280 1.00 0.00 H new ATOM 0 HA LYS A 27 14.168 -17.684 -15.182 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.740 -16.039 -17.061 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.322 -17.042 -17.293 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.831 -15.235 -16.837 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.103 -14.248 -16.147 1.00 0.00 H new ATOM 0 HD2 LYS A 27 13.006 -13.289 -18.240 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.192 -14.536 -18.570 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.261 -15.171 -18.913 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.076 -14.224 -20.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.807 -16.128 -20.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.771 -16.343 -19.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.213 -17.017 -19.657 1.00 0.00 H new ATOM 411 N THR A 28 14.268 -14.601 -14.037 1.00 0.00 N ATOM 412 CA THR A 28 15.085 -13.650 -13.294 1.00 0.00 C ATOM 413 C THR A 28 14.673 -13.600 -11.828 1.00 0.00 C ATOM 414 O THR A 28 13.692 -14.225 -11.427 1.00 0.00 O ATOM 415 CB THR A 28 14.984 -12.235 -13.893 1.00 0.00 C ATOM 416 OG1 THR A 28 13.675 -11.700 -13.668 1.00 0.00 O ATOM 417 CG2 THR A 28 15.279 -12.256 -15.386 1.00 0.00 C ATOM 0 H THR A 28 13.305 -14.300 -14.189 1.00 0.00 H new ATOM 0 HA THR A 28 16.117 -13.994 -13.367 1.00 0.00 H new ATOM 0 HB THR A 28 15.724 -11.603 -13.402 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.609 -10.813 -14.079 1.00 0.00 H new ATOM 0 HG21 THR A 28 15.201 -11.245 -15.786 1.00 0.00 H new ATOM 0 HG22 THR A 28 16.287 -12.636 -15.552 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.560 -12.902 -15.890 1.00 0.00 H new ATOM 425 N ARG A 29 15.429 -12.851 -11.031 1.00 0.00 N ATOM 426 CA ARG A 29 15.142 -12.719 -9.608 1.00 0.00 C ATOM 427 C ARG A 29 14.397 -11.419 -9.321 1.00 0.00 C ATOM 428 O ARG A 29 13.989 -11.163 -8.189 1.00 0.00 O ATOM 429 CB ARG A 29 16.439 -12.766 -8.798 1.00 0.00 C ATOM 430 CG ARG A 29 17.167 -14.097 -8.889 1.00 0.00 C ATOM 431 CD ARG A 29 18.633 -13.958 -8.510 1.00 0.00 C ATOM 432 NE ARG A 29 18.847 -14.142 -7.077 1.00 0.00 N ATOM 433 CZ ARG A 29 20.043 -14.331 -6.531 1.00 0.00 C ATOM 434 NH1 ARG A 29 21.127 -14.360 -7.294 1.00 0.00 N ATOM 435 NH2 ARG A 29 20.157 -14.491 -5.219 1.00 0.00 N ATOM 0 H ARG A 29 16.245 -12.327 -11.347 1.00 0.00 H new ATOM 0 HA ARG A 29 14.507 -13.554 -9.313 1.00 0.00 H new ATOM 0 HB2 ARG A 29 17.103 -11.974 -9.145 1.00 0.00 H new ATOM 0 HB3 ARG A 29 16.212 -12.556 -7.753 1.00 0.00 H new ATOM 0 HG2 ARG A 29 16.687 -14.821 -8.231 1.00 0.00 H new ATOM 0 HG3 ARG A 29 17.088 -14.487 -9.904 1.00 0.00 H new ATOM 0 HD2 ARG A 29 19.221 -14.691 -9.062 1.00 0.00 H new ATOM 0 HD3 ARG A 29 18.992 -12.973 -8.807 1.00 0.00 H new ATOM 0 HE ARG A 29 18.034 -14.124 -6.462 1.00 0.00 H new ATOM 0 HH11 ARG A 29 21.044 -14.237 -8.303 1.00 0.00 H new ATOM 0 HH12 ARG A 29 22.044 -14.505 -6.872 1.00 0.00 H new ATOM 0 HH21 ARG A 29 19.326 -14.469 -4.628 1.00 0.00 H new ATOM 0 HH22 ARG A 29 21.076 -14.636 -4.801 1.00 0.00 H new ATOM 449 N TRP A 30 14.225 -10.602 -10.354 1.00 0.00 N ATOM 450 CA TRP A 30 13.530 -9.328 -10.213 1.00 0.00 C ATOM 451 C TRP A 30 12.095 -9.431 -10.718 1.00 0.00 C ATOM 452 O TRP A 30 11.814 -10.154 -11.675 1.00 0.00 O ATOM 453 CB TRP A 30 14.274 -8.230 -10.976 1.00 0.00 C ATOM 454 CG TRP A 30 14.590 -8.602 -12.393 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.697 -8.813 -13.404 1.00 0.00 C ATOM 456 CD2 TRP A 30 15.891 -8.807 -12.955 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.363 -9.137 -14.561 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.711 -9.140 -14.312 1.00 0.00 C ATOM 459 CE3 TRP A 30 17.190 -8.741 -12.445 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.781 -9.406 -15.162 1.00 0.00 C ATOM 461 CZ3 TRP A 30 18.252 -9.005 -13.289 1.00 0.00 C ATOM 462 CH2 TRP A 30 18.042 -9.333 -14.636 1.00 0.00 C ATOM 0 H TRP A 30 14.557 -10.799 -11.298 1.00 0.00 H new ATOM 0 HA TRP A 30 13.505 -9.072 -9.154 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.671 -7.322 -10.972 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.202 -7.999 -10.453 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.624 -8.736 -13.308 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.926 -9.342 -15.459 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.361 -8.488 -11.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.621 -9.661 -16.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.260 -8.958 -12.905 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.893 -9.532 -15.271 1.00 0.00 H new ATOM 473 N CYS A 31 11.190 -8.705 -10.070 1.00 0.00 N ATOM 474 CA CYS A 31 9.784 -8.716 -10.454 1.00 0.00 C ATOM 475 C CYS A 31 9.607 -8.220 -11.886 1.00 0.00 C ATOM 476 O CYS A 31 10.285 -7.289 -12.320 1.00 0.00 O ATOM 477 CB CYS A 31 8.966 -7.846 -9.497 1.00 0.00 C ATOM 478 SG CYS A 31 7.899 -8.791 -8.362 1.00 0.00 S ATOM 0 H CYS A 31 11.406 -8.102 -9.276 1.00 0.00 H new ATOM 0 HA CYS A 31 9.426 -9.744 -10.397 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.648 -7.230 -8.910 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.345 -7.166 -10.081 1.00 0.00 H new ATOM 483 N ALA A 32 8.690 -8.848 -12.615 1.00 0.00 N ATOM 484 CA ALA A 32 8.422 -8.470 -13.997 1.00 0.00 C ATOM 485 C ALA A 32 6.923 -8.349 -14.252 1.00 0.00 C ATOM 486 O ALA A 32 6.114 -8.500 -13.336 1.00 0.00 O ATOM 487 CB ALA A 32 9.042 -9.480 -14.950 1.00 0.00 C ATOM 0 H ALA A 32 8.120 -9.621 -12.271 1.00 0.00 H new ATOM 0 HA ALA A 32 8.874 -7.494 -14.175 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.834 -9.185 -15.979 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.120 -9.514 -14.793 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.617 -10.466 -14.762 1.00 0.00 H new ATOM 493 N TYR A 33 6.561 -8.076 -15.500 1.00 0.00 N ATOM 494 CA TYR A 33 5.159 -7.933 -15.875 1.00 0.00 C ATOM 495 C TYR A 33 4.683 -9.140 -16.677 1.00 0.00 C ATOM 496 O TYR A 33 5.460 -10.045 -16.975 1.00 0.00 O ATOM 497 CB TYR A 33 4.955 -6.653 -16.688 1.00 0.00 C ATOM 498 CG TYR A 33 5.900 -6.525 -17.862 1.00 0.00 C ATOM 499 CD1 TYR A 33 5.729 -7.297 -19.004 1.00 0.00 C ATOM 500 CD2 TYR A 33 6.964 -5.631 -17.828 1.00 0.00 C ATOM 501 CE1 TYR A 33 6.591 -7.183 -20.078 1.00 0.00 C ATOM 502 CE2 TYR A 33 7.829 -5.510 -18.897 1.00 0.00 C ATOM 503 CZ TYR A 33 7.639 -6.289 -20.020 1.00 0.00 C ATOM 504 OH TYR A 33 8.498 -6.172 -21.088 1.00 0.00 O ATOM 0 H TYR A 33 7.219 -7.949 -16.269 1.00 0.00 H new ATOM 0 HA TYR A 33 4.569 -7.873 -14.960 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.929 -6.624 -17.054 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.084 -5.792 -16.033 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.909 -7.998 -19.053 1.00 0.00 H new ATOM 0 HD2 TYR A 33 7.117 -5.021 -16.950 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.445 -7.791 -20.958 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.650 -4.809 -18.855 1.00 0.00 H new ATOM 0 HH TYR A 33 9.180 -5.498 -20.887 1.00 0.00 H new