USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 249 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 10 ASN : amide:sc= -0.127 K(o=-0.34,f=-1.8) USER MOD Set 1.2: A 13 ASN : amide:sc= -0.209 K(o=-0.34,f=-4.4!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.67 K(o=-1.7,f=-6.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.00264 USER MOD Single : A 20 SER OG : rot -156:sc= -1.94 USER MOD Single : A 21 LYS NZ :NH3+ -142:sc= -0.145 (180deg=-0.644) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0833 USER MOD Single : A 32 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 2.399 -1.150 -3.122 1.00 0.00 N ATOM 17 CA CYS A 2 2.120 -2.254 -4.032 1.00 0.00 C ATOM 18 C CYS A 2 2.881 -3.509 -3.614 1.00 0.00 C ATOM 19 O CYS A 2 4.087 -3.465 -3.370 1.00 0.00 O ATOM 20 CB CYS A 2 2.498 -1.869 -5.464 1.00 0.00 C ATOM 21 SG CYS A 2 2.143 -0.132 -5.885 1.00 0.00 S ATOM 0 HA CYS A 2 1.052 -2.467 -3.989 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.562 -2.057 -5.611 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.961 -2.517 -6.157 1.00 0.00 H new ATOM 26 N LEU A 3 2.168 -4.627 -3.534 1.00 0.00 N ATOM 27 CA LEU A 3 2.775 -5.895 -3.146 1.00 0.00 C ATOM 28 C LEU A 3 2.836 -6.854 -4.330 1.00 0.00 C ATOM 29 O LEU A 3 1.916 -7.641 -4.552 1.00 0.00 O ATOM 30 CB LEU A 3 1.985 -6.531 -2.000 1.00 0.00 C ATOM 31 CG LEU A 3 1.091 -5.587 -1.196 1.00 0.00 C ATOM 32 CD1 LEU A 3 -0.107 -6.336 -0.634 1.00 0.00 C ATOM 33 CD2 LEU A 3 1.883 -4.927 -0.076 1.00 0.00 C ATOM 0 H LEU A 3 1.169 -4.681 -3.733 1.00 0.00 H new ATOM 0 HA LEU A 3 3.793 -5.695 -2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.363 -7.326 -2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.691 -7.001 -1.316 1.00 0.00 H new ATOM 0 HG LEU A 3 0.725 -4.807 -1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.732 -5.648 -0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.688 -6.761 -1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.239 -7.137 0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.231 -4.258 0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.278 -5.693 0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.708 -4.356 -0.502 1.00 0.00 H new ATOM 45 N GLU A 4 3.928 -6.784 -5.085 1.00 0.00 N ATOM 46 CA GLU A 4 4.109 -7.648 -6.246 1.00 0.00 C ATOM 47 C GLU A 4 4.879 -8.911 -5.870 1.00 0.00 C ATOM 48 O GLU A 4 4.841 -9.910 -6.588 1.00 0.00 O ATOM 49 CB GLU A 4 4.848 -6.899 -7.357 1.00 0.00 C ATOM 50 CG GLU A 4 6.329 -6.701 -7.076 1.00 0.00 C ATOM 51 CD GLU A 4 6.923 -5.549 -7.864 1.00 0.00 C ATOM 52 OE1 GLU A 4 6.273 -5.093 -8.828 1.00 0.00 O ATOM 53 OE2 GLU A 4 8.037 -5.104 -7.517 1.00 0.00 O ATOM 0 H GLU A 4 4.700 -6.139 -4.914 1.00 0.00 H new ATOM 0 HA GLU A 4 3.123 -7.939 -6.607 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.734 -7.448 -8.292 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.380 -5.925 -7.500 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.472 -6.520 -6.011 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.867 -7.618 -7.318 1.00 0.00 H new ATOM 60 N ILE A 5 5.577 -8.856 -4.740 1.00 0.00 N ATOM 61 CA ILE A 5 6.355 -9.995 -4.268 1.00 0.00 C ATOM 62 C ILE A 5 5.454 -11.061 -3.656 1.00 0.00 C ATOM 63 O ILE A 5 5.858 -12.213 -3.493 1.00 0.00 O ATOM 64 CB ILE A 5 7.405 -9.566 -3.226 1.00 0.00 C ATOM 65 CG1 ILE A 5 8.200 -10.780 -2.742 1.00 0.00 C ATOM 66 CG2 ILE A 5 6.734 -8.864 -2.056 1.00 0.00 C ATOM 67 CD1 ILE A 5 8.808 -11.592 -3.864 1.00 0.00 C ATOM 0 H ILE A 5 5.620 -8.036 -4.135 1.00 0.00 H new ATOM 0 HA ILE A 5 6.865 -10.410 -5.137 1.00 0.00 H new ATOM 0 HB ILE A 5 8.097 -8.866 -3.695 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.995 -10.442 -2.077 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.544 -11.422 -2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.489 -8.567 -1.328 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.209 -7.979 -2.415 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.023 -9.542 -1.584 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.357 -12.436 -3.446 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.017 -11.961 -4.517 1.00 0.00 H new ATOM 0 HD13 ILE A 5 9.490 -10.965 -4.439 1.00 0.00 H new ATOM 79 N PHE A 6 4.229 -10.670 -3.319 1.00 0.00 N ATOM 80 CA PHE A 6 3.268 -11.593 -2.725 1.00 0.00 C ATOM 81 C PHE A 6 3.066 -11.287 -1.243 1.00 0.00 C ATOM 82 O PHE A 6 2.782 -12.181 -0.446 1.00 0.00 O ATOM 83 CB PHE A 6 3.741 -13.037 -2.899 1.00 0.00 C ATOM 84 CG PHE A 6 4.551 -13.547 -1.741 1.00 0.00 C ATOM 85 CD1 PHE A 6 5.428 -12.710 -1.070 1.00 0.00 C ATOM 86 CD2 PHE A 6 4.434 -14.863 -1.323 1.00 0.00 C ATOM 87 CE1 PHE A 6 6.174 -13.177 -0.005 1.00 0.00 C ATOM 88 CE2 PHE A 6 5.177 -15.335 -0.258 1.00 0.00 C ATOM 89 CZ PHE A 6 6.048 -14.491 0.403 1.00 0.00 C ATOM 0 H PHE A 6 3.878 -9.721 -3.447 1.00 0.00 H new ATOM 0 HA PHE A 6 2.315 -11.466 -3.238 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.872 -13.681 -3.036 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.337 -13.108 -3.809 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.530 -11.681 -1.383 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.754 -15.527 -1.836 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.856 -12.515 0.509 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.077 -16.363 0.057 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.629 -14.857 1.237 1.00 0.00 H new ATOM 99 N LYS A 7 3.214 -10.017 -0.882 1.00 0.00 N ATOM 100 CA LYS A 7 3.047 -9.591 0.503 1.00 0.00 C ATOM 101 C LYS A 7 1.571 -9.551 0.886 1.00 0.00 C ATOM 102 O LYS A 7 0.723 -9.161 0.084 1.00 0.00 O ATOM 103 CB LYS A 7 3.677 -8.212 0.713 1.00 0.00 C ATOM 104 CG LYS A 7 4.419 -8.077 2.031 1.00 0.00 C ATOM 105 CD LYS A 7 5.848 -8.582 1.920 1.00 0.00 C ATOM 106 CE LYS A 7 6.631 -8.325 3.199 1.00 0.00 C ATOM 107 NZ LYS A 7 8.083 -8.131 2.931 1.00 0.00 N ATOM 0 H LYS A 7 3.449 -9.264 -1.529 1.00 0.00 H new ATOM 0 HA LYS A 7 3.551 -10.315 1.143 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.367 -8.009 -0.106 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.895 -7.454 0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.424 -7.032 2.341 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.893 -8.637 2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.842 -9.650 1.704 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.345 -8.091 1.083 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.232 -7.441 3.697 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.497 -9.164 3.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.581 -7.959 3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.469 -8.984 2.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.214 -7.315 2.300 1.00 0.00 H new ATOM 121 N ALA A 8 1.273 -9.956 2.116 1.00 0.00 N ATOM 122 CA ALA A 8 -0.100 -9.963 2.606 1.00 0.00 C ATOM 123 C ALA A 8 -0.811 -8.658 2.266 1.00 0.00 C ATOM 124 O ALA A 8 -0.434 -7.590 2.749 1.00 0.00 O ATOM 125 CB ALA A 8 -0.123 -10.203 4.108 1.00 0.00 C ATOM 0 H ALA A 8 1.964 -10.283 2.791 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.632 -10.776 2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.155 -10.206 4.460 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.339 -11.165 4.330 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.430 -9.410 4.612 1.00 0.00 H new ATOM 131 N CYS A 9 -1.840 -8.750 1.431 1.00 0.00 N ATOM 132 CA CYS A 9 -2.604 -7.576 1.025 1.00 0.00 C ATOM 133 C CYS A 9 -3.761 -7.321 1.986 1.00 0.00 C ATOM 134 O CYS A 9 -4.309 -8.251 2.576 1.00 0.00 O ATOM 135 CB CYS A 9 -3.138 -7.757 -0.397 1.00 0.00 C ATOM 136 SG CYS A 9 -4.947 -7.952 -0.493 1.00 0.00 S ATOM 0 H CYS A 9 -2.165 -9.626 1.022 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.938 -6.713 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.844 -6.895 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.665 -8.632 -0.843 1.00 0.00 H new ATOM 141 N ASN A 10 -4.128 -6.052 2.139 1.00 0.00 N ATOM 142 CA ASN A 10 -5.219 -5.674 3.028 1.00 0.00 C ATOM 143 C ASN A 10 -6.547 -5.646 2.278 1.00 0.00 C ATOM 144 O ASN A 10 -6.606 -5.378 1.078 1.00 0.00 O ATOM 145 CB ASN A 10 -4.944 -4.304 3.653 1.00 0.00 C ATOM 146 CG ASN A 10 -4.250 -4.410 4.997 1.00 0.00 C ATOM 147 OD1 ASN A 10 -4.587 -5.265 5.816 1.00 0.00 O ATOM 148 ND2 ASN A 10 -3.275 -3.539 5.230 1.00 0.00 N ATOM 0 H ASN A 10 -3.685 -5.269 1.658 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.285 -6.420 3.820 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.327 -3.715 2.974 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.885 -3.768 3.775 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.772 -3.562 6.117 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.029 -2.847 4.522 1.00 0.00 H new ATOM 155 N PRO A 11 -7.641 -5.928 3.002 1.00 0.00 N ATOM 156 CA PRO A 11 -8.989 -5.941 2.426 1.00 0.00 C ATOM 157 C PRO A 11 -9.475 -4.543 2.056 1.00 0.00 C ATOM 158 O PRO A 11 -10.020 -4.332 0.973 1.00 0.00 O ATOM 159 CB PRO A 11 -9.849 -6.525 3.549 1.00 0.00 C ATOM 160 CG PRO A 11 -9.105 -6.209 4.800 1.00 0.00 C ATOM 161 CD PRO A 11 -7.646 -6.256 4.437 1.00 0.00 C ATOM 0 HA PRO A 11 -9.030 -6.511 1.498 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -10.844 -6.080 3.557 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.981 -7.600 3.428 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.381 -5.226 5.180 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.336 -6.930 5.584 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.065 -5.538 5.015 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.216 -7.240 4.626 1.00 0.00 H new ATOM 169 N SER A 12 -9.273 -3.592 2.963 1.00 0.00 N ATOM 170 CA SER A 12 -9.694 -2.215 2.732 1.00 0.00 C ATOM 171 C SER A 12 -8.514 -1.354 2.291 1.00 0.00 C ATOM 172 O SER A 12 -8.589 -0.649 1.286 1.00 0.00 O ATOM 173 CB SER A 12 -10.320 -1.632 4.001 1.00 0.00 C ATOM 174 OG SER A 12 -10.703 -0.282 3.806 1.00 0.00 O ATOM 0 H SER A 12 -8.821 -3.750 3.864 1.00 0.00 H new ATOM 0 HA SER A 12 -10.438 -2.216 1.936 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.191 -2.223 4.285 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.608 -1.696 4.824 1.00 0.00 H new ATOM 0 HG SER A 12 -11.102 0.067 4.630 1.00 0.00 H new ATOM 180 N ASN A 13 -7.426 -1.417 3.052 1.00 0.00 N ATOM 181 CA ASN A 13 -6.230 -0.642 2.741 1.00 0.00 C ATOM 182 C ASN A 13 -5.629 -1.081 1.409 1.00 0.00 C ATOM 183 O ASN A 13 -4.824 -2.012 1.356 1.00 0.00 O ATOM 184 CB ASN A 13 -5.194 -0.795 3.856 1.00 0.00 C ATOM 185 CG ASN A 13 -5.824 -0.786 5.236 1.00 0.00 C ATOM 186 OD1 ASN A 13 -5.914 -1.822 5.896 1.00 0.00 O ATOM 187 ND2 ASN A 13 -6.265 0.386 5.677 1.00 0.00 N ATOM 0 H ASN A 13 -7.348 -1.996 3.888 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.517 0.407 2.662 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.648 -1.728 3.715 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.467 0.014 3.786 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.699 0.454 6.597 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.169 1.219 5.096 1.00 0.00 H new ATOM 194 N ASP A 14 -6.025 -0.405 0.336 1.00 0.00 N ATOM 195 CA ASP A 14 -5.524 -0.724 -0.996 1.00 0.00 C ATOM 196 C ASP A 14 -3.998 -0.720 -1.018 1.00 0.00 C ATOM 197 O ASP A 14 -3.369 0.327 -0.869 1.00 0.00 O ATOM 198 CB ASP A 14 -6.063 0.276 -2.020 1.00 0.00 C ATOM 199 CG ASP A 14 -6.192 -0.326 -3.405 1.00 0.00 C ATOM 200 OD1 ASP A 14 -5.153 -0.704 -3.987 1.00 0.00 O ATOM 201 OD2 ASP A 14 -7.331 -0.420 -3.907 1.00 0.00 O ATOM 0 H ASP A 14 -6.691 0.367 0.362 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.871 -1.723 -1.258 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.038 0.638 -1.692 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.400 1.140 -2.063 1.00 0.00 H new ATOM 206 N GLN A 15 -3.412 -1.898 -1.204 1.00 0.00 N ATOM 207 CA GLN A 15 -1.960 -2.030 -1.244 1.00 0.00 C ATOM 208 C GLN A 15 -1.468 -2.207 -2.677 1.00 0.00 C ATOM 209 O GLN A 15 -0.779 -1.343 -3.219 1.00 0.00 O ATOM 210 CB GLN A 15 -1.511 -3.216 -0.388 1.00 0.00 C ATOM 211 CG GLN A 15 -1.823 -3.052 1.091 1.00 0.00 C ATOM 212 CD GLN A 15 -0.780 -3.698 1.982 1.00 0.00 C ATOM 213 OE1 GLN A 15 -0.749 -4.919 2.136 1.00 0.00 O ATOM 214 NE2 GLN A 15 0.081 -2.880 2.575 1.00 0.00 N ATOM 0 H GLN A 15 -3.919 -2.774 -1.329 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.526 -1.115 -0.841 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.995 -4.122 -0.755 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.437 -3.356 -0.511 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.891 -1.990 1.329 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.798 -3.490 1.303 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.019 -1.874 2.419 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.805 -3.258 3.186 1.00 0.00 H new ATOM 223 N CYS A 16 -1.827 -3.332 -3.286 1.00 0.00 N ATOM 224 CA CYS A 16 -1.422 -3.624 -4.655 1.00 0.00 C ATOM 225 C CYS A 16 -1.514 -2.375 -5.527 1.00 0.00 C ATOM 226 O CYS A 16 -2.344 -1.497 -5.288 1.00 0.00 O ATOM 227 CB CYS A 16 -2.296 -4.734 -5.242 1.00 0.00 C ATOM 228 SG CYS A 16 -2.749 -6.033 -4.048 1.00 0.00 S ATOM 0 H CYS A 16 -2.398 -4.057 -2.852 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.385 -3.958 -4.637 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.207 -4.290 -5.643 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.769 -5.192 -6.079 1.00 0.00 H new ATOM 233 N CYS A 17 -0.657 -2.302 -6.540 1.00 0.00 N ATOM 234 CA CYS A 17 -0.640 -1.162 -7.448 1.00 0.00 C ATOM 235 C CYS A 17 -1.892 -1.142 -8.320 1.00 0.00 C ATOM 236 O CYS A 17 -2.805 -1.947 -8.134 1.00 0.00 O ATOM 237 CB CYS A 17 0.609 -1.204 -8.330 1.00 0.00 C ATOM 238 SG CYS A 17 1.892 0.002 -7.862 1.00 0.00 S ATOM 0 H CYS A 17 0.036 -3.020 -6.753 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.622 -0.252 -6.848 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.036 -2.206 -8.289 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.316 -1.024 -9.364 1.00 0.00 H new ATOM 243 N LYS A 18 -1.928 -0.217 -9.273 1.00 0.00 N ATOM 244 CA LYS A 18 -3.066 -0.092 -10.176 1.00 0.00 C ATOM 245 C LYS A 18 -2.798 -0.815 -11.492 1.00 0.00 C ATOM 246 O LYS A 18 -3.294 -1.919 -11.717 1.00 0.00 O ATOM 247 CB LYS A 18 -3.370 1.383 -10.445 1.00 0.00 C ATOM 248 CG LYS A 18 -4.279 2.016 -9.407 1.00 0.00 C ATOM 249 CD LYS A 18 -3.601 2.101 -8.049 1.00 0.00 C ATOM 250 CE LYS A 18 -4.443 2.883 -7.053 1.00 0.00 C ATOM 251 NZ LYS A 18 -4.296 4.354 -7.238 1.00 0.00 N ATOM 0 H LYS A 18 -1.181 0.458 -9.440 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.930 -0.553 -9.698 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.432 1.938 -10.481 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.834 1.476 -11.427 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.566 3.015 -9.734 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.196 1.433 -9.321 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.423 1.096 -7.667 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.627 2.578 -8.157 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.491 2.605 -7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.150 2.613 -6.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.885 4.852 -6.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.300 4.623 -7.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.600 4.615 -8.198 1.00 0.00 H new ATOM 265 N SER A 19 -2.009 -0.187 -12.358 1.00 0.00 N ATOM 266 CA SER A 19 -1.677 -0.770 -13.652 1.00 0.00 C ATOM 267 C SER A 19 -0.985 -2.119 -13.480 1.00 0.00 C ATOM 268 O SER A 19 -0.970 -2.943 -14.394 1.00 0.00 O ATOM 269 CB SER A 19 -0.777 0.179 -14.447 1.00 0.00 C ATOM 270 OG SER A 19 0.286 0.664 -13.646 1.00 0.00 O ATOM 0 H SER A 19 -1.588 0.726 -12.186 1.00 0.00 H new ATOM 0 HA SER A 19 -2.606 -0.925 -14.201 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.374 -0.340 -15.316 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.366 1.016 -14.821 1.00 0.00 H new ATOM 0 HG SER A 19 0.847 1.267 -14.177 1.00 0.00 H new ATOM 276 N SER A 20 -0.413 -2.336 -12.300 1.00 0.00 N ATOM 277 CA SER A 20 0.284 -3.583 -12.007 1.00 0.00 C ATOM 278 C SER A 20 -0.675 -4.768 -12.062 1.00 0.00 C ATOM 279 O SER A 20 -1.869 -4.629 -11.794 1.00 0.00 O ATOM 280 CB SER A 20 0.945 -3.511 -10.629 1.00 0.00 C ATOM 281 OG SER A 20 1.767 -2.362 -10.517 1.00 0.00 O ATOM 0 H SER A 20 -0.418 -1.665 -11.532 1.00 0.00 H new ATOM 0 HA SER A 20 1.054 -3.726 -12.765 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.178 -3.490 -9.855 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.542 -4.407 -10.462 1.00 0.00 H new ATOM 0 HG SER A 20 2.450 -2.514 -9.831 1.00 0.00 H new ATOM 287 N LYS A 21 -0.145 -5.935 -12.411 1.00 0.00 N ATOM 288 CA LYS A 21 -0.951 -7.146 -12.502 1.00 0.00 C ATOM 289 C LYS A 21 -1.056 -7.832 -11.143 1.00 0.00 C ATOM 290 O LYS A 21 -1.958 -8.639 -10.912 1.00 0.00 O ATOM 291 CB LYS A 21 -0.349 -8.110 -13.526 1.00 0.00 C ATOM 292 CG LYS A 21 1.072 -8.534 -13.200 1.00 0.00 C ATOM 293 CD LYS A 21 1.528 -9.683 -14.084 1.00 0.00 C ATOM 294 CE LYS A 21 2.785 -9.323 -14.862 1.00 0.00 C ATOM 295 NZ LYS A 21 3.942 -9.070 -13.960 1.00 0.00 N ATOM 0 H LYS A 21 0.841 -6.068 -12.636 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.952 -6.862 -12.826 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.978 -8.998 -13.591 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.362 -7.638 -14.508 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.744 -7.686 -13.329 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.132 -8.833 -12.153 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.719 -10.563 -13.469 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.731 -9.947 -14.780 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.031 -10.132 -15.550 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.596 -8.437 -15.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.509 -8.283 -14.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.595 -8.826 -13.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.532 -9.925 -13.904 1.00 0.00 H new ATOM 309 N LEU A 22 -0.130 -7.507 -10.248 1.00 0.00 N ATOM 310 CA LEU A 22 -0.119 -8.091 -8.911 1.00 0.00 C ATOM 311 C LEU A 22 -1.537 -8.227 -8.365 1.00 0.00 C ATOM 312 O LEU A 22 -2.163 -7.239 -7.981 1.00 0.00 O ATOM 313 CB LEU A 22 0.724 -7.233 -7.966 1.00 0.00 C ATOM 314 CG LEU A 22 1.286 -5.939 -8.555 1.00 0.00 C ATOM 315 CD1 LEU A 22 1.534 -4.916 -7.457 1.00 0.00 C ATOM 316 CD2 LEU A 22 2.569 -6.217 -9.326 1.00 0.00 C ATOM 0 H LEU A 22 0.623 -6.842 -10.424 1.00 0.00 H new ATOM 0 HA LEU A 22 0.321 -9.086 -8.979 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.115 -6.979 -7.098 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.557 -7.836 -7.606 1.00 0.00 H new ATOM 0 HG LEU A 22 0.551 -5.528 -9.247 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.934 -4.002 -7.895 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.596 -4.694 -6.948 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.250 -5.318 -6.740 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.955 -5.285 -9.738 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.310 -6.651 -8.655 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.362 -6.914 -10.138 1.00 0.00 H new ATOM 328 N VAL A 23 -2.037 -9.458 -8.331 1.00 0.00 N ATOM 329 CA VAL A 23 -3.379 -9.725 -7.828 1.00 0.00 C ATOM 330 C VAL A 23 -3.335 -10.274 -6.407 1.00 0.00 C ATOM 331 O VAL A 23 -2.404 -10.989 -6.034 1.00 0.00 O ATOM 332 CB VAL A 23 -4.128 -10.725 -8.730 1.00 0.00 C ATOM 333 CG1 VAL A 23 -3.394 -12.056 -8.774 1.00 0.00 C ATOM 334 CG2 VAL A 23 -5.558 -10.910 -8.246 1.00 0.00 C ATOM 0 H VAL A 23 -1.532 -10.287 -8.646 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.912 -8.774 -7.830 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.161 -10.322 -9.742 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.937 -12.750 -9.416 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.390 -11.905 -9.171 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.328 -12.469 -7.767 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.073 -11.619 -8.894 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.550 -11.291 -7.225 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.078 -9.952 -8.272 1.00 0.00 H new ATOM 344 N CYS A 24 -4.347 -9.936 -5.616 1.00 0.00 N ATOM 345 CA CYS A 24 -4.426 -10.394 -4.234 1.00 0.00 C ATOM 346 C CYS A 24 -5.694 -11.211 -4.003 1.00 0.00 C ATOM 347 O CYS A 24 -5.719 -12.115 -3.169 1.00 0.00 O ATOM 348 CB CYS A 24 -4.392 -9.201 -3.277 1.00 0.00 C ATOM 349 SG CYS A 24 -5.363 -9.442 -1.754 1.00 0.00 S ATOM 0 H CYS A 24 -5.125 -9.345 -5.909 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.564 -11.032 -4.039 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.356 -8.995 -3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.766 -8.320 -3.798 1.00 0.00 H new ATOM 354 N SER A 25 -6.745 -10.884 -4.748 1.00 0.00 N ATOM 355 CA SER A 25 -8.018 -11.585 -4.622 1.00 0.00 C ATOM 356 C SER A 25 -7.928 -12.986 -5.218 1.00 0.00 C ATOM 357 O SER A 25 -8.214 -13.978 -4.546 1.00 0.00 O ATOM 358 CB SER A 25 -9.130 -10.794 -5.315 1.00 0.00 C ATOM 359 OG SER A 25 -10.392 -11.074 -4.735 1.00 0.00 O ATOM 0 H SER A 25 -6.741 -10.139 -5.445 1.00 0.00 H new ATOM 0 HA SER A 25 -8.252 -11.675 -3.561 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.921 -9.727 -5.242 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.151 -11.043 -6.376 1.00 0.00 H new ATOM 0 HG SER A 25 -11.085 -10.555 -5.194 1.00 0.00 H new ATOM 365 N ARG A 26 -7.529 -13.060 -6.484 1.00 0.00 N ATOM 366 CA ARG A 26 -7.402 -14.339 -7.171 1.00 0.00 C ATOM 367 C ARG A 26 -6.686 -15.361 -6.292 1.00 0.00 C ATOM 368 O ARG A 26 -7.219 -16.434 -6.008 1.00 0.00 O ATOM 369 CB ARG A 26 -6.642 -14.162 -8.487 1.00 0.00 C ATOM 370 CG ARG A 26 -7.493 -13.590 -9.610 1.00 0.00 C ATOM 371 CD ARG A 26 -6.727 -13.546 -10.922 1.00 0.00 C ATOM 372 NE ARG A 26 -7.582 -13.160 -12.042 1.00 0.00 N ATOM 373 CZ ARG A 26 -8.055 -11.931 -12.216 1.00 0.00 C ATOM 374 NH1 ARG A 26 -7.759 -10.974 -11.348 1.00 0.00 N ATOM 375 NH2 ARG A 26 -8.827 -11.658 -13.260 1.00 0.00 N ATOM 0 H ARG A 26 -7.288 -12.249 -7.054 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.405 -14.709 -7.385 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.789 -13.505 -8.318 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.244 -15.127 -8.800 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.391 -14.195 -9.732 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.820 -12.585 -9.344 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.901 -12.840 -10.836 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.290 -14.525 -11.120 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.829 -13.873 -12.728 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.167 -11.180 -10.544 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.124 -10.031 -11.484 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.058 -12.392 -13.930 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.190 -10.714 -13.393 1.00 0.00 H new ATOM 389 N LYS A 27 -5.475 -15.020 -5.865 1.00 0.00 N ATOM 390 CA LYS A 27 -4.685 -15.906 -5.017 1.00 0.00 C ATOM 391 C LYS A 27 -4.886 -15.570 -3.543 1.00 0.00 C ATOM 392 O LYS A 27 -5.788 -14.812 -3.185 1.00 0.00 O ATOM 393 CB LYS A 27 -3.202 -15.801 -5.378 1.00 0.00 C ATOM 394 CG LYS A 27 -2.523 -17.148 -5.559 1.00 0.00 C ATOM 395 CD LYS A 27 -2.461 -17.548 -7.024 1.00 0.00 C ATOM 396 CE LYS A 27 -1.521 -18.724 -7.241 1.00 0.00 C ATOM 397 NZ LYS A 27 -1.874 -19.498 -8.463 1.00 0.00 N ATOM 0 H LYS A 27 -5.019 -14.136 -6.092 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.023 -16.928 -5.187 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.101 -15.226 -6.298 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.685 -15.245 -4.596 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.514 -17.106 -5.149 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.064 -17.908 -4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.460 -17.810 -7.373 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.127 -16.699 -7.620 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.497 -18.360 -7.325 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.555 -19.381 -6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.210 -20.291 -8.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.842 -19.867 -8.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.817 -18.877 -9.296 1.00 0.00 H new ATOM 411 N THR A 28 -4.038 -16.137 -2.691 1.00 0.00 N ATOM 412 CA THR A 28 -4.122 -15.898 -1.255 1.00 0.00 C ATOM 413 C THR A 28 -4.154 -14.405 -0.948 1.00 0.00 C ATOM 414 O THR A 28 -3.992 -13.574 -1.842 1.00 0.00 O ATOM 415 CB THR A 28 -2.937 -16.539 -0.509 1.00 0.00 C ATOM 416 OG1 THR A 28 -2.281 -17.489 -1.355 1.00 0.00 O ATOM 417 CG2 THR A 28 -3.408 -17.227 0.764 1.00 0.00 C ATOM 0 H THR A 28 -3.285 -16.765 -2.970 1.00 0.00 H new ATOM 0 HA THR A 28 -5.049 -16.357 -0.911 1.00 0.00 H new ATOM 0 HB THR A 28 -2.236 -15.749 -0.239 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.528 -17.891 -0.873 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.554 -17.672 1.274 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.881 -16.496 1.419 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.127 -18.006 0.512 1.00 0.00 H new ATOM 425 N ARG A 29 -4.364 -14.072 0.321 1.00 0.00 N ATOM 426 CA ARG A 29 -4.417 -12.678 0.746 1.00 0.00 C ATOM 427 C ARG A 29 -3.206 -11.906 0.231 1.00 0.00 C ATOM 428 O ARG A 29 -3.242 -10.681 0.113 1.00 0.00 O ATOM 429 CB ARG A 29 -4.481 -12.590 2.272 1.00 0.00 C ATOM 430 CG ARG A 29 -3.477 -13.488 2.976 1.00 0.00 C ATOM 431 CD ARG A 29 -4.156 -14.691 3.611 1.00 0.00 C ATOM 432 NE ARG A 29 -3.222 -15.791 3.836 1.00 0.00 N ATOM 433 CZ ARG A 29 -3.603 -17.034 4.108 1.00 0.00 C ATOM 434 NH1 ARG A 29 -4.892 -17.334 4.190 1.00 0.00 N ATOM 435 NH2 ARG A 29 -2.693 -17.981 4.300 1.00 0.00 N ATOM 0 H ARG A 29 -4.500 -14.748 1.073 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.317 -12.230 0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.308 -11.558 2.576 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.486 -12.855 2.601 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.727 -13.827 2.262 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.952 -12.918 3.743 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.604 -14.396 4.560 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.968 -15.031 2.968 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.223 -15.594 3.781 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.595 -16.609 4.044 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.181 -18.290 4.399 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.700 -17.754 4.239 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.986 -18.935 4.509 1.00 0.00 H new ATOM 449 N ALA A 30 -2.134 -12.630 -0.072 1.00 0.00 N ATOM 450 CA ALA A 30 -0.913 -12.014 -0.575 1.00 0.00 C ATOM 451 C ALA A 30 -1.088 -11.543 -2.015 1.00 0.00 C ATOM 452 O ALA A 30 -1.731 -12.212 -2.824 1.00 0.00 O ATOM 453 CB ALA A 30 0.250 -12.990 -0.476 1.00 0.00 C ATOM 0 H ALA A 30 -2.086 -13.645 0.022 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.696 -11.142 0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.156 -12.517 -0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.398 -13.275 0.566 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.030 -13.879 -1.067 1.00 0.00 H new ATOM 459 N CYS A 31 -0.514 -10.386 -2.328 1.00 0.00 N ATOM 460 CA CYS A 31 -0.607 -9.824 -3.670 1.00 0.00 C ATOM 461 C CYS A 31 0.667 -10.096 -4.464 1.00 0.00 C ATOM 462 O CYS A 31 1.754 -9.659 -4.085 1.00 0.00 O ATOM 463 CB CYS A 31 -0.864 -8.317 -3.597 1.00 0.00 C ATOM 464 SG CYS A 31 -2.008 -7.696 -4.871 1.00 0.00 S ATOM 0 H CYS A 31 0.021 -9.819 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.441 -10.304 -4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.266 -8.075 -2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.087 -7.792 -3.690 1.00 0.00 H new ATOM 469 N LYS A 32 0.526 -10.821 -5.568 1.00 0.00 N ATOM 470 CA LYS A 32 1.664 -11.151 -6.418 1.00 0.00 C ATOM 471 C LYS A 32 1.261 -11.154 -7.889 1.00 0.00 C ATOM 472 O LYS A 32 0.114 -11.447 -8.229 1.00 0.00 O ATOM 473 CB LYS A 32 2.236 -12.517 -6.032 1.00 0.00 C ATOM 474 CG LYS A 32 1.447 -13.687 -6.593 1.00 0.00 C ATOM 475 CD LYS A 32 1.383 -14.841 -5.607 1.00 0.00 C ATOM 476 CE LYS A 32 2.503 -15.843 -5.846 1.00 0.00 C ATOM 477 NZ LYS A 32 2.293 -17.102 -5.080 1.00 0.00 N ATOM 0 H LYS A 32 -0.366 -11.192 -5.896 1.00 0.00 H new ATOM 0 HA LYS A 32 2.429 -10.389 -6.270 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.266 -12.583 -6.383 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.264 -12.596 -4.945 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.436 -13.361 -6.839 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.907 -14.026 -7.521 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.450 -14.455 -4.590 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.420 -15.343 -5.695 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.565 -16.071 -6.910 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.456 -15.398 -5.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.077 -17.759 -5.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.259 -16.888 -4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.396 -17.540 -5.372 1.00 0.00 H new ATOM 491 N TYR A 33 2.211 -10.829 -8.759 1.00 0.00 N ATOM 492 CA TYR A 33 1.955 -10.793 -10.194 1.00 0.00 C ATOM 493 C TYR A 33 1.340 -12.106 -10.670 1.00 0.00 C ATOM 494 O TYR A 33 1.748 -13.185 -10.242 1.00 0.00 O ATOM 495 CB TYR A 33 3.251 -10.518 -10.958 1.00 0.00 C ATOM 496 CG TYR A 33 4.412 -11.377 -10.510 1.00 0.00 C ATOM 497 CD1 TYR A 33 4.516 -12.703 -10.913 1.00 0.00 C ATOM 498 CD2 TYR A 33 5.404 -10.864 -9.684 1.00 0.00 C ATOM 499 CE1 TYR A 33 5.575 -13.492 -10.506 1.00 0.00 C ATOM 500 CE2 TYR A 33 6.467 -11.645 -9.273 1.00 0.00 C ATOM 501 CZ TYR A 33 6.548 -12.958 -9.687 1.00 0.00 C ATOM 502 OH TYR A 33 7.604 -13.740 -9.279 1.00 0.00 O ATOM 0 H TYR A 33 3.166 -10.587 -8.495 1.00 0.00 H new ATOM 0 HA TYR A 33 1.247 -9.988 -10.391 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.078 -10.682 -12.022 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.519 -9.468 -10.837 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.756 -13.124 -11.555 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.343 -9.836 -9.357 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.640 -14.521 -10.827 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.230 -11.230 -8.631 1.00 0.00 H new ATOM 0 HH TYR A 33 8.200 -13.212 -8.708 1.00 0.00 H new