USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 374 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 168:sc= -0.0624 (180deg=-0.321) USER MOD Single : A 3 ASN : amide:sc= -0.0684 X(o=-0.068,f=-0.53) USER MOD Single : A 4 LYS NZ :NH3+ -176:sc= -0.12 (180deg=-0.161) USER MOD Single : A 5 GLN : amide:sc= -0.0378 K(o=-0.038,f=-1) USER MOD Single : A 6 LYS NZ :NH3+ -95:sc= -0.358 (180deg=-1.59!) USER MOD Single : A 13 SER OG : rot 102:sc= 0.52 USER MOD Single : A 18 TYR OH : rot 100:sc= -3.95! USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= -0.0649 (180deg=-0.26) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0.157 X(o=0.16,f=0.15) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.064 2.215 -11.148 1.00 0.00 N ATOM 2 CA MET A 1 -4.759 0.928 -10.975 1.00 0.00 C ATOM 3 C MET A 1 -5.093 0.334 -12.335 1.00 0.00 C ATOM 4 O MET A 1 -5.825 0.928 -13.125 1.00 0.00 O ATOM 5 CB MET A 1 -5.995 1.104 -10.099 1.00 0.00 C ATOM 6 CG MET A 1 -6.981 2.048 -10.740 1.00 0.00 C ATOM 7 SD MET A 1 -8.377 2.251 -9.575 1.00 0.00 S ATOM 8 CE MET A 1 -8.328 4.034 -9.342 1.00 0.00 C ATOM 0 H1 MET A 1 -4.019 2.711 -10.235 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.099 2.044 -11.497 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.582 2.800 -11.834 1.00 0.00 H new ATOM 0 HA MET A 1 -4.103 0.225 -10.462 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.468 0.136 -9.932 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.701 1.488 -9.122 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.512 3.010 -10.949 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.330 1.650 -11.693 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.119 4.333 -8.654 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.361 4.321 -8.930 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.475 4.530 -10.301 1.00 0.00 H new ATOM 20 N VAL A 2 -4.649 -0.903 -12.542 1.00 0.00 N ATOM 21 CA VAL A 2 -4.808 -1.569 -13.827 1.00 0.00 C ATOM 22 C VAL A 2 -4.663 -3.080 -13.662 1.00 0.00 C ATOM 23 O VAL A 2 -3.706 -3.558 -13.054 1.00 0.00 O ATOM 24 CB VAL A 2 -3.836 -0.973 -14.867 1.00 0.00 C ATOM 25 CG1 VAL A 2 -2.386 -1.245 -14.499 1.00 0.00 C ATOM 26 CG2 VAL A 2 -4.136 -1.445 -16.284 1.00 0.00 C ATOM 0 H VAL A 2 -4.176 -1.463 -11.833 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.814 -1.393 -14.209 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.992 0.106 -14.849 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.731 -0.810 -15.254 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.167 -0.799 -13.529 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.219 -2.321 -14.450 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.423 -0.996 -16.976 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.053 -2.531 -16.331 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.147 -1.146 -16.561 1.00 0.00 H new ATOM 36 N ASN A 3 -5.700 -3.799 -14.076 1.00 0.00 N ATOM 37 CA ASN A 3 -5.828 -5.218 -13.765 1.00 0.00 C ATOM 38 C ASN A 3 -6.118 -5.410 -12.280 1.00 0.00 C ATOM 39 O ASN A 3 -6.723 -4.552 -11.639 1.00 0.00 O ATOM 40 CB ASN A 3 -4.632 -6.016 -14.279 1.00 0.00 C ATOM 41 CG ASN A 3 -4.249 -5.670 -15.706 1.00 0.00 C ATOM 42 OD1 ASN A 3 -3.323 -4.879 -15.939 1.00 0.00 O ATOM 43 ND2 ASN A 3 -4.977 -6.237 -16.667 1.00 0.00 N ATOM 0 H ASN A 3 -6.468 -3.420 -14.631 1.00 0.00 H new ATOM 0 HA ASN A 3 -6.686 -5.627 -14.299 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -3.777 -5.837 -13.627 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.861 -7.080 -14.219 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.782 -6.026 -17.646 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.729 -6.882 -16.424 1.00 0.00 H new ATOM 50 N LYS A 4 -5.763 -6.587 -11.776 1.00 0.00 N ATOM 51 CA LYS A 4 -6.181 -7.011 -10.446 1.00 0.00 C ATOM 52 C LYS A 4 -5.646 -6.051 -9.388 1.00 0.00 C ATOM 53 O LYS A 4 -6.326 -5.743 -8.413 1.00 0.00 O ATOM 54 CB LYS A 4 -5.698 -8.427 -10.123 1.00 0.00 C ATOM 55 CG LYS A 4 -6.366 -9.516 -10.963 1.00 0.00 C ATOM 56 CD LYS A 4 -7.490 -10.227 -10.232 1.00 0.00 C ATOM 57 CE LYS A 4 -7.109 -10.823 -8.942 1.00 0.00 C ATOM 58 NZ LYS A 4 -6.047 -11.847 -9.109 1.00 0.00 N ATOM 0 H LYS A 4 -5.185 -7.266 -12.271 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.271 -7.005 -10.437 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.620 -8.476 -10.274 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.882 -8.631 -9.068 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.759 -9.071 -11.877 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.615 -10.248 -11.262 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.300 -9.518 -10.063 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.884 -11.013 -10.877 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.759 -10.041 -8.268 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.984 -11.277 -8.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.850 -12.295 -8.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.365 -12.570 -9.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.182 -11.394 -9.467 1.00 0.00 H new ATOM 72 N GLN A 5 -4.381 -5.677 -9.548 1.00 0.00 N ATOM 73 CA GLN A 5 -3.671 -4.908 -8.536 1.00 0.00 C ATOM 74 C GLN A 5 -3.442 -5.754 -7.288 1.00 0.00 C ATOM 75 O GLN A 5 -4.191 -5.666 -6.318 1.00 0.00 O ATOM 76 CB GLN A 5 -4.375 -3.593 -8.190 1.00 0.00 C ATOM 77 CG GLN A 5 -3.572 -2.694 -7.271 1.00 0.00 C ATOM 78 CD GLN A 5 -2.733 -1.684 -8.017 1.00 0.00 C ATOM 79 OE1 GLN A 5 -2.481 -1.803 -9.213 1.00 0.00 O ATOM 80 NE2 GLN A 5 -2.218 -0.713 -7.266 1.00 0.00 N ATOM 0 H GLN A 5 -3.825 -5.896 -10.374 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.704 -4.636 -8.959 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.592 -3.054 -9.112 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.332 -3.817 -7.719 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.252 -2.169 -6.601 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.922 -3.308 -6.648 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.456 -0.653 -6.276 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.586 -0.029 -7.681 1.00 0.00 H new ATOM 89 N LYS A 6 -2.342 -6.499 -7.297 1.00 0.00 N ATOM 90 CA LYS A 6 -1.852 -7.165 -6.098 1.00 0.00 C ATOM 91 C LYS A 6 -0.426 -7.665 -6.318 1.00 0.00 C ATOM 92 O LYS A 6 0.282 -7.151 -7.192 1.00 0.00 O ATOM 93 CB LYS A 6 -2.737 -8.343 -5.695 1.00 0.00 C ATOM 94 CG LYS A 6 -3.410 -9.051 -6.873 1.00 0.00 C ATOM 95 CD LYS A 6 -4.803 -9.557 -6.546 1.00 0.00 C ATOM 96 CE LYS A 6 -4.886 -10.415 -5.354 1.00 0.00 C ATOM 97 NZ LYS A 6 -5.236 -9.632 -4.143 1.00 0.00 N ATOM 0 H LYS A 6 -1.771 -6.657 -8.127 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.873 -6.431 -5.293 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.133 -9.066 -5.147 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.507 -7.987 -5.011 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.468 -8.364 -7.717 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.790 -9.890 -7.187 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.461 -8.700 -6.405 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.182 -10.113 -7.403 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.634 -11.192 -5.515 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.932 -10.918 -5.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.367 -9.368 -3.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.749 -8.772 -4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.838 -10.207 -3.520 1.00 0.00 H new ATOM 111 N VAL A 7 0.093 -8.356 -5.305 1.00 0.00 N ATOM 112 CA VAL A 7 1.414 -8.951 -5.379 1.00 0.00 C ATOM 113 C VAL A 7 2.482 -7.890 -5.625 1.00 0.00 C ATOM 114 O VAL A 7 2.228 -6.691 -5.533 1.00 0.00 O ATOM 115 CB VAL A 7 1.444 -10.113 -6.390 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.329 -11.126 -6.151 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.427 -9.623 -7.828 1.00 0.00 C ATOM 0 H VAL A 7 -0.389 -8.515 -4.420 1.00 0.00 H new ATOM 0 HA VAL A 7 1.655 -9.394 -4.413 1.00 0.00 H new ATOM 0 HB VAL A 7 2.391 -10.626 -6.224 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.397 -11.923 -6.891 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.430 -11.549 -5.152 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.638 -10.630 -6.239 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.449 -10.478 -8.504 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.520 -9.044 -8.005 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.299 -8.995 -8.009 1.00 0.00 H new ATOM 127 N CYS A 8 3.653 -8.359 -6.047 1.00 0.00 N ATOM 128 CA CYS A 8 4.695 -7.493 -6.564 1.00 0.00 C ATOM 129 C CYS A 8 4.752 -7.624 -8.110 1.00 0.00 C ATOM 130 O CYS A 8 5.469 -8.489 -8.643 1.00 0.00 O ATOM 131 CB CYS A 8 6.050 -7.813 -5.951 1.00 0.00 C ATOM 132 SG CYS A 8 7.335 -6.576 -6.261 1.00 0.00 S ATOM 0 H CYS A 8 3.901 -9.348 -6.038 1.00 0.00 H new ATOM 0 HA CYS A 8 4.454 -6.465 -6.292 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.928 -7.927 -4.874 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.390 -8.774 -6.337 1.00 0.00 H new ATOM 137 N PRO A 9 4.366 -6.501 -8.763 1.00 0.00 N ATOM 138 CA PRO A 9 4.580 -6.306 -10.216 1.00 0.00 C ATOM 139 C PRO A 9 6.050 -6.175 -10.612 1.00 0.00 C ATOM 140 O PRO A 9 6.365 -6.006 -11.791 1.00 0.00 O ATOM 141 CB PRO A 9 3.751 -5.090 -10.619 1.00 0.00 C ATOM 142 CG PRO A 9 2.852 -4.728 -9.473 1.00 0.00 C ATOM 143 CD PRO A 9 3.401 -5.470 -8.264 1.00 0.00 C ATOM 0 HA PRO A 9 4.255 -7.195 -10.757 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.403 -4.253 -10.869 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.161 -5.311 -11.508 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.850 -3.651 -9.303 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.822 -5.021 -9.677 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.898 -4.778 -7.584 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.593 -5.941 -7.705 1.00 0.00 H new ATOM 151 N ALA A 10 6.882 -5.947 -9.597 1.00 0.00 N ATOM 152 CA ALA A 10 8.297 -5.679 -9.812 1.00 0.00 C ATOM 153 C ALA A 10 9.066 -6.982 -9.991 1.00 0.00 C ATOM 154 O ALA A 10 9.418 -7.361 -11.107 1.00 0.00 O ATOM 155 CB ALA A 10 8.868 -4.842 -8.677 1.00 0.00 C ATOM 0 H ALA A 10 6.597 -5.943 -8.618 1.00 0.00 H new ATOM 0 HA ALA A 10 8.405 -5.101 -10.730 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.926 -4.655 -8.860 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.336 -3.892 -8.622 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.752 -5.378 -7.735 1.00 0.00 H new ATOM 161 N CYS A 11 9.270 -7.695 -8.881 1.00 0.00 N ATOM 162 CA CYS A 11 10.269 -8.760 -8.853 1.00 0.00 C ATOM 163 C CYS A 11 9.649 -10.125 -9.089 1.00 0.00 C ATOM 164 O CYS A 11 10.349 -11.145 -9.058 1.00 0.00 O ATOM 165 CB CYS A 11 11.179 -8.671 -7.650 1.00 0.00 C ATOM 166 SG CYS A 11 10.515 -9.123 -6.042 1.00 0.00 S ATOM 0 H CYS A 11 8.766 -7.557 -8.005 1.00 0.00 H new ATOM 0 HA CYS A 11 10.938 -8.608 -9.700 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.046 -9.304 -7.841 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.542 -7.645 -7.583 1.00 0.00 H new ATOM 171 N GLU A 12 8.322 -10.170 -9.146 1.00 0.00 N ATOM 172 CA GLU A 12 7.576 -11.416 -8.963 1.00 0.00 C ATOM 173 C GLU A 12 7.860 -12.001 -7.584 1.00 0.00 C ATOM 174 O GLU A 12 8.561 -12.998 -7.439 1.00 0.00 O ATOM 175 CB GLU A 12 7.936 -12.367 -10.090 1.00 0.00 C ATOM 176 CG GLU A 12 6.898 -12.538 -11.169 1.00 0.00 C ATOM 177 CD GLU A 12 6.914 -11.561 -12.311 1.00 0.00 C ATOM 178 OE1 GLU A 12 7.774 -11.861 -13.168 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.295 -10.512 -12.317 1.00 0.00 O ATOM 0 H GLU A 12 7.735 -9.354 -9.319 1.00 0.00 H new ATOM 0 HA GLU A 12 6.502 -11.233 -9.006 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.858 -12.017 -10.553 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.148 -13.346 -9.659 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.006 -13.541 -11.583 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.915 -12.491 -10.700 1.00 0.00 H new ATOM 186 N SER A 13 7.370 -11.304 -6.559 1.00 0.00 N ATOM 187 CA SER A 13 7.340 -11.850 -5.209 1.00 0.00 C ATOM 188 C SER A 13 6.021 -11.495 -4.526 1.00 0.00 C ATOM 189 O SER A 13 5.753 -10.329 -4.244 1.00 0.00 O ATOM 190 CB SER A 13 8.529 -11.375 -4.386 1.00 0.00 C ATOM 191 OG SER A 13 9.742 -11.935 -4.853 1.00 0.00 O ATOM 0 H SER A 13 6.989 -10.361 -6.641 1.00 0.00 H new ATOM 0 HA SER A 13 7.413 -12.935 -5.281 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.590 -10.287 -4.427 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.381 -11.646 -3.341 1.00 0.00 H new ATOM 0 HG SER A 13 10.226 -11.269 -5.385 1.00 0.00 H new ATOM 197 N ALA A 14 5.152 -12.494 -4.412 1.00 0.00 N ATOM 198 CA ALA A 14 3.761 -12.266 -4.036 1.00 0.00 C ATOM 199 C ALA A 14 3.632 -11.840 -2.576 1.00 0.00 C ATOM 200 O ALA A 14 2.532 -11.543 -2.106 1.00 0.00 O ATOM 201 CB ALA A 14 2.944 -13.525 -4.300 1.00 0.00 C ATOM 0 H ALA A 14 5.388 -13.473 -4.575 1.00 0.00 H new ATOM 0 HA ALA A 14 3.375 -11.450 -4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.906 -13.351 -4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.995 -13.776 -5.359 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.346 -14.350 -3.712 1.00 0.00 H new ATOM 207 N GLU A 15 4.708 -12.061 -1.827 1.00 0.00 N ATOM 208 CA GLU A 15 4.756 -11.653 -0.428 1.00 0.00 C ATOM 209 C GLU A 15 4.998 -10.146 -0.330 1.00 0.00 C ATOM 210 O GLU A 15 6.142 -9.694 -0.355 1.00 0.00 O ATOM 211 CB GLU A 15 5.865 -12.443 0.254 1.00 0.00 C ATOM 212 CG GLU A 15 5.483 -13.810 0.758 1.00 0.00 C ATOM 213 CD GLU A 15 4.526 -13.885 1.914 1.00 0.00 C ATOM 214 OE1 GLU A 15 4.778 -13.474 3.033 1.00 0.00 O ATOM 215 OE2 GLU A 15 3.502 -14.544 1.633 1.00 0.00 O ATOM 0 H GLU A 15 5.555 -12.519 -2.164 1.00 0.00 H new ATOM 0 HA GLU A 15 3.808 -11.860 0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.691 -12.554 -0.449 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.238 -11.858 1.095 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.049 -14.365 -0.074 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.397 -14.329 1.045 1.00 0.00 H new ATOM 222 N LEU A 16 3.933 -9.423 -0.001 1.00 0.00 N ATOM 223 CA LEU A 16 4.042 -8.026 0.400 1.00 0.00 C ATOM 224 C LEU A 16 3.759 -7.878 1.891 1.00 0.00 C ATOM 225 O LEU A 16 3.358 -8.830 2.557 1.00 0.00 O ATOM 226 CB LEU A 16 3.101 -7.204 -0.495 1.00 0.00 C ATOM 227 CG LEU A 16 3.110 -7.526 -1.980 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.119 -6.651 -2.735 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.520 -7.307 -2.519 1.00 0.00 C ATOM 0 H LEU A 16 2.979 -9.785 -0.005 1.00 0.00 H new ATOM 0 HA LEU A 16 5.054 -7.647 0.260 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.083 -7.333 -0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.353 -6.150 -0.375 1.00 0.00 H new ATOM 0 HG LEU A 16 2.811 -8.564 -2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.146 -6.902 -3.795 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.115 -6.821 -2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.386 -5.602 -2.604 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.542 -7.535 -3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.812 -6.268 -2.364 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.216 -7.962 -1.994 1.00 0.00 H new ATOM 241 N ILE A 17 3.825 -6.635 2.360 1.00 0.00 N ATOM 242 CA ILE A 17 3.684 -6.347 3.781 1.00 0.00 C ATOM 243 C ILE A 17 3.280 -4.891 3.991 1.00 0.00 C ATOM 244 O ILE A 17 3.463 -4.053 3.110 1.00 0.00 O ATOM 245 CB ILE A 17 5.018 -6.698 4.542 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.223 -6.166 3.725 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.146 -8.204 4.856 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.607 -6.590 4.274 1.00 0.00 C ATOM 0 H ILE A 17 3.975 -5.813 1.776 1.00 0.00 H new ATOM 0 HA ILE A 17 2.892 -6.970 4.195 1.00 0.00 H new ATOM 0 HB ILE A 17 5.002 -6.205 5.514 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.131 -6.515 2.697 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.175 -5.077 3.697 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.084 -8.388 5.381 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.312 -8.517 5.484 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.133 -8.772 3.926 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.392 -6.174 3.642 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.725 -6.217 5.292 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.680 -7.678 4.275 1.00 0.00 H new ATOM 260 N TYR A 18 2.602 -4.644 5.107 1.00 0.00 N ATOM 261 CA TYR A 18 1.955 -3.362 5.349 1.00 0.00 C ATOM 262 C TYR A 18 2.813 -2.499 6.269 1.00 0.00 C ATOM 263 O TYR A 18 3.786 -2.976 6.851 1.00 0.00 O ATOM 264 CB TYR A 18 0.542 -3.557 5.940 1.00 0.00 C ATOM 265 CG TYR A 18 -0.424 -2.439 5.622 1.00 0.00 C ATOM 266 CD1 TYR A 18 -1.190 -2.478 4.457 1.00 0.00 C ATOM 267 CD2 TYR A 18 -0.608 -1.365 6.496 1.00 0.00 C ATOM 268 CE1 TYR A 18 -2.125 -1.488 4.171 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.534 -0.361 6.220 1.00 0.00 C ATOM 270 CZ TYR A 18 -2.308 -0.440 5.064 1.00 0.00 C ATOM 271 OH TYR A 18 -3.270 0.487 4.775 1.00 0.00 O ATOM 0 H TYR A 18 2.487 -5.320 5.862 1.00 0.00 H new ATOM 0 HA TYR A 18 1.848 -2.848 4.394 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.131 -4.495 5.566 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.624 -3.654 7.023 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.055 -3.294 3.762 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.022 -1.312 7.402 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.705 -1.534 3.261 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.651 0.472 6.897 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.078 0.293 5.295 1.00 0.00 H new ATOM 281 N ASP A 19 2.556 -1.195 6.227 1.00 0.00 N ATOM 282 CA ASP A 19 3.388 -0.219 6.907 1.00 0.00 C ATOM 283 C ASP A 19 2.502 0.881 7.527 1.00 0.00 C ATOM 284 O ASP A 19 2.273 1.942 6.928 1.00 0.00 O ATOM 285 CB ASP A 19 4.493 0.324 6.010 1.00 0.00 C ATOM 286 CG ASP A 19 5.875 0.231 6.630 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.185 -0.874 7.127 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.650 1.196 6.597 1.00 0.00 O ATOM 0 H ASP A 19 1.768 -0.791 5.722 1.00 0.00 H new ATOM 0 HA ASP A 19 3.914 -0.714 7.723 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.488 -0.224 5.068 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.279 1.366 5.773 1.00 0.00 H new ATOM 293 N PRO A 20 1.919 0.555 8.698 1.00 0.00 N ATOM 294 CA PRO A 20 0.896 1.413 9.347 1.00 0.00 C ATOM 295 C PRO A 20 1.405 2.813 9.693 1.00 0.00 C ATOM 296 O PRO A 20 0.637 3.667 10.133 1.00 0.00 O ATOM 297 CB PRO A 20 0.397 0.648 10.566 1.00 0.00 C ATOM 298 CG PRO A 20 1.287 -0.541 10.780 1.00 0.00 C ATOM 299 CD PRO A 20 2.080 -0.700 9.490 1.00 0.00 C ATOM 0 HA PRO A 20 0.078 1.607 8.653 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.406 1.291 11.446 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.634 0.327 10.416 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.950 -0.385 11.631 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.701 -1.435 10.992 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.132 -0.882 9.708 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.719 -1.558 8.923 1.00 0.00 H new ATOM 307 N GLU A 21 2.728 2.931 9.735 1.00 0.00 N ATOM 308 CA GLU A 21 3.379 4.164 10.158 1.00 0.00 C ATOM 309 C GLU A 21 3.283 5.215 9.051 1.00 0.00 C ATOM 310 O GLU A 21 2.860 6.343 9.298 1.00 0.00 O ATOM 311 CB GLU A 21 4.828 3.838 10.497 1.00 0.00 C ATOM 312 CG GLU A 21 5.045 2.600 11.326 1.00 0.00 C ATOM 313 CD GLU A 21 4.553 2.618 12.747 1.00 0.00 C ATOM 314 OE1 GLU A 21 3.424 3.143 12.845 1.00 0.00 O ATOM 315 OE2 GLU A 21 5.108 2.038 13.665 1.00 0.00 O ATOM 0 H GLU A 21 3.373 2.183 9.480 1.00 0.00 H new ATOM 0 HA GLU A 21 2.888 4.579 11.038 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.384 3.731 9.566 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.257 4.688 11.028 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.565 1.765 10.815 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.115 2.391 11.344 1.00 0.00 H new ATOM 322 N ARG A 22 3.399 4.736 7.815 1.00 0.00 N ATOM 323 CA ARG A 22 3.296 5.598 6.649 1.00 0.00 C ATOM 324 C ARG A 22 1.928 5.442 5.990 1.00 0.00 C ATOM 325 O ARG A 22 1.518 6.278 5.187 1.00 0.00 O ATOM 326 CB ARG A 22 4.400 5.303 5.624 1.00 0.00 C ATOM 327 CG ARG A 22 5.814 5.567 6.121 1.00 0.00 C ATOM 328 CD ARG A 22 6.516 6.574 5.276 1.00 0.00 C ATOM 329 NE ARG A 22 6.101 7.935 5.584 1.00 0.00 N ATOM 330 CZ ARG A 22 5.791 8.835 4.650 1.00 0.00 C ATOM 331 NH1 ARG A 22 6.031 8.611 3.361 1.00 0.00 N ATOM 332 NH2 ARG A 22 5.279 10.009 5.022 1.00 0.00 N ATOM 0 H ARG A 22 3.565 3.753 7.599 1.00 0.00 H new ATOM 0 HA ARG A 22 3.419 6.625 6.993 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.325 4.259 5.320 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.223 5.908 4.735 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.778 5.919 7.152 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.379 4.635 6.122 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.592 6.482 5.423 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.319 6.365 4.225 1.00 0.00 H new ATOM 0 HE ARG A 22 6.045 8.214 6.563 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.462 7.734 3.067 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.784 9.316 2.666 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.129 10.210 6.011 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.038 10.706 4.318 1.00 0.00 H new ATOM 346 N GLY A 23 1.315 4.286 6.219 1.00 0.00 N ATOM 347 CA GLY A 23 0.130 3.879 5.476 1.00 0.00 C ATOM 348 C GLY A 23 0.530 3.198 4.170 1.00 0.00 C ATOM 349 O GLY A 23 -0.065 3.444 3.123 1.00 0.00 O ATOM 0 H GLY A 23 1.623 3.611 6.919 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.470 3.198 6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.491 4.749 5.265 1.00 0.00 H new ATOM 353 N GLU A 24 1.625 2.448 4.232 1.00 0.00 N ATOM 354 CA GLU A 24 2.274 1.932 3.031 1.00 0.00 C ATOM 355 C GLU A 24 2.056 0.424 2.926 1.00 0.00 C ATOM 356 O GLU A 24 1.802 -0.244 3.927 1.00 0.00 O ATOM 357 CB GLU A 24 3.754 2.282 3.115 1.00 0.00 C ATOM 358 CG GLU A 24 4.630 1.692 2.043 1.00 0.00 C ATOM 359 CD GLU A 24 5.944 2.369 1.765 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.787 3.498 1.251 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.020 1.950 2.154 1.00 0.00 O ATOM 0 H GLU A 24 2.083 2.183 5.104 1.00 0.00 H new ATOM 0 HA GLU A 24 1.848 2.380 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.854 3.367 3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.130 1.956 4.085 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.836 0.656 2.311 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.059 1.674 1.115 1.00 0.00 H new ATOM 368 N ILE A 25 2.342 -0.110 1.744 1.00 0.00 N ATOM 369 CA ILE A 25 2.435 -1.551 1.550 1.00 0.00 C ATOM 370 C ILE A 25 3.588 -1.884 0.607 1.00 0.00 C ATOM 371 O ILE A 25 3.600 -1.466 -0.548 1.00 0.00 O ATOM 372 CB ILE A 25 1.067 -2.125 1.020 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.103 -1.467 1.795 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.008 -3.668 1.079 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.571 -0.111 1.212 1.00 0.00 C ATOM 0 H ILE A 25 2.514 0.438 0.901 1.00 0.00 H new ATOM 0 HA ILE A 25 2.641 -2.026 2.509 1.00 0.00 H new ATOM 0 HB ILE A 25 0.976 -1.872 -0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.948 -2.155 1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.201 -1.318 2.831 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.044 -4.010 0.702 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.806 -4.086 0.466 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.132 -3.998 2.111 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.392 0.280 1.813 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.258 0.597 1.226 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.909 -0.254 0.186 1.00 0.00 H new ATOM 387 N VAL A 26 4.576 -2.591 1.142 1.00 0.00 N ATOM 388 CA VAL A 26 5.839 -2.794 0.448 1.00 0.00 C ATOM 389 C VAL A 26 5.954 -4.251 -0.009 1.00 0.00 C ATOM 390 O VAL A 26 5.285 -5.127 0.537 1.00 0.00 O ATOM 391 CB VAL A 26 7.026 -2.338 1.318 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.318 -2.194 0.518 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.718 -1.058 2.078 1.00 0.00 C ATOM 0 H VAL A 26 4.525 -3.035 2.059 1.00 0.00 H new ATOM 0 HA VAL A 26 5.866 -2.172 -0.447 1.00 0.00 H new ATOM 0 HB VAL A 26 7.183 -3.132 2.048 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.122 -1.871 1.180 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.579 -3.154 0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.177 -1.454 -0.270 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.583 -0.774 2.678 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.489 -0.261 1.371 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.861 -1.220 2.731 1.00 0.00 H new ATOM 403 N CYS A 27 6.975 -4.509 -0.817 1.00 0.00 N ATOM 404 CA CYS A 27 7.429 -5.871 -1.080 1.00 0.00 C ATOM 405 C CYS A 27 8.142 -6.432 0.148 1.00 0.00 C ATOM 406 O CYS A 27 8.860 -5.713 0.840 1.00 0.00 O ATOM 407 CB CYS A 27 8.314 -5.920 -2.320 1.00 0.00 C ATOM 408 SG CYS A 27 8.636 -7.583 -2.957 1.00 0.00 S ATOM 0 H CYS A 27 7.508 -3.789 -1.305 1.00 0.00 H new ATOM 0 HA CYS A 27 6.561 -6.499 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.846 -5.329 -3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.267 -5.444 -2.088 1.00 0.00 H new ATOM 413 N ALA A 28 8.069 -7.751 0.292 1.00 0.00 N ATOM 414 CA ALA A 28 8.833 -8.459 1.307 1.00 0.00 C ATOM 415 C ALA A 28 10.083 -9.086 0.689 1.00 0.00 C ATOM 416 O ALA A 28 10.594 -10.086 1.190 1.00 0.00 O ATOM 417 CB ALA A 28 7.967 -9.520 1.980 1.00 0.00 C ATOM 0 H ALA A 28 7.483 -8.353 -0.287 1.00 0.00 H new ATOM 0 HA ALA A 28 9.150 -7.746 2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.553 -10.041 2.737 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.108 -9.043 2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.621 -10.235 1.233 1.00 0.00 H new ATOM 423 N LYS A 29 10.392 -8.638 -0.525 1.00 0.00 N ATOM 424 CA LYS A 29 11.472 -9.218 -1.306 1.00 0.00 C ATOM 425 C LYS A 29 12.429 -8.140 -1.793 1.00 0.00 C ATOM 426 O LYS A 29 13.470 -7.899 -1.176 1.00 0.00 O ATOM 427 CB LYS A 29 10.954 -10.024 -2.496 1.00 0.00 C ATOM 428 CG LYS A 29 11.939 -11.075 -3.012 1.00 0.00 C ATOM 429 CD LYS A 29 11.657 -12.466 -2.477 1.00 0.00 C ATOM 430 CE LYS A 29 12.623 -13.496 -2.889 1.00 0.00 C ATOM 431 NZ LYS A 29 12.864 -13.461 -4.355 1.00 0.00 N ATOM 0 H LYS A 29 9.905 -7.871 -0.988 1.00 0.00 H new ATOM 0 HA LYS A 29 12.005 -9.901 -0.645 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.026 -10.520 -2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.712 -9.339 -3.308 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.901 -11.096 -4.101 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.952 -10.783 -2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.636 -12.423 -1.388 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.662 -12.770 -2.803 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.564 -13.346 -2.361 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.251 -14.480 -2.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.368 -14.323 -4.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.954 -13.408 -4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.439 -12.628 -4.592 1.00 0.00 H new ATOM 445 N CYS A 30 11.939 -7.311 -2.721 1.00 0.00 N ATOM 446 CA CYS A 30 12.810 -6.358 -3.400 1.00 0.00 C ATOM 447 C CYS A 30 12.895 -5.039 -2.644 1.00 0.00 C ATOM 448 O CYS A 30 13.611 -4.125 -3.062 1.00 0.00 O ATOM 449 CB CYS A 30 12.428 -6.179 -4.860 1.00 0.00 C ATOM 450 SG CYS A 30 10.772 -5.532 -5.173 1.00 0.00 S ATOM 0 H CYS A 30 10.962 -7.283 -3.012 1.00 0.00 H new ATOM 0 HA CYS A 30 13.816 -6.778 -3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.152 -5.509 -5.325 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.520 -7.143 -5.360 1.00 0.00 H new ATOM 455 N GLY A 31 11.944 -4.850 -1.724 1.00 0.00 N ATOM 456 CA GLY A 31 11.907 -3.640 -0.916 1.00 0.00 C ATOM 457 C GLY A 31 10.870 -2.648 -1.444 1.00 0.00 C ATOM 458 O GLY A 31 10.804 -1.510 -0.966 1.00 0.00 O ATOM 0 H GLY A 31 11.198 -5.517 -1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.673 -3.898 0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.892 -3.172 -0.913 1.00 0.00 H new ATOM 462 N TYR A 32 10.374 -2.956 -2.643 1.00 0.00 N ATOM 463 CA TYR A 32 9.571 -2.017 -3.412 1.00 0.00 C ATOM 464 C TYR A 32 8.239 -1.762 -2.706 1.00 0.00 C ATOM 465 O TYR A 32 7.411 -2.668 -2.599 1.00 0.00 O ATOM 466 CB TYR A 32 9.345 -2.519 -4.851 1.00 0.00 C ATOM 467 CG TYR A 32 8.449 -1.639 -5.692 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.845 -0.344 -6.027 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.255 -2.121 -6.233 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.070 0.459 -6.858 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.461 -1.327 -7.058 1.00 0.00 C ATOM 472 CZ TYR A 32 6.887 -0.041 -7.384 1.00 0.00 C ATOM 473 OH TYR A 32 6.178 0.757 -8.239 1.00 0.00 O ATOM 0 H TYR A 32 10.518 -3.856 -3.101 1.00 0.00 H new ATOM 0 HA TYR A 32 10.117 -1.076 -3.478 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.312 -2.609 -5.346 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.914 -3.519 -4.809 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.773 0.044 -5.633 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.941 -3.129 -6.007 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.387 1.465 -7.092 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.524 -1.705 -7.441 1.00 0.00 H new ATOM 0 HH TYR A 32 5.372 0.285 -8.534 1.00 0.00 H new ATOM 483 N VAL A 33 7.949 -0.481 -2.492 1.00 0.00 N ATOM 484 CA VAL A 33 6.623 -0.049 -2.079 1.00 0.00 C ATOM 485 C VAL A 33 5.589 -0.426 -3.143 1.00 0.00 C ATOM 486 O VAL A 33 5.917 -0.522 -4.325 1.00 0.00 O ATOM 487 CB VAL A 33 6.612 1.451 -1.732 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.224 1.951 -1.345 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.626 1.787 -0.650 1.00 0.00 C ATOM 0 H VAL A 33 8.622 0.278 -2.600 1.00 0.00 H new ATOM 0 HA VAL A 33 6.345 -0.572 -1.164 1.00 0.00 H new ATOM 0 HB VAL A 33 6.902 1.975 -2.643 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.273 3.014 -1.110 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.536 1.794 -2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.870 1.402 -0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.587 2.855 -0.434 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.393 1.225 0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.626 1.523 -0.994 1.00 0.00 H new ATOM 499 N ILE A 34 4.327 -0.294 -2.751 1.00 0.00 N ATOM 500 CA ILE A 34 3.208 -0.464 -3.669 1.00 0.00 C ATOM 501 C ILE A 34 2.418 0.842 -3.767 1.00 0.00 C ATOM 502 O ILE A 34 2.683 1.667 -4.641 1.00 0.00 O ATOM 503 CB ILE A 34 2.305 -1.662 -3.183 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.136 -2.972 -3.241 1.00 0.00 C ATOM 505 CG2 ILE A 34 0.974 -1.773 -3.951 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.501 -3.437 -4.671 1.00 0.00 C ATOM 0 H ILE A 34 4.052 -0.068 -1.795 1.00 0.00 H new ATOM 0 HA ILE A 34 3.575 -0.705 -4.667 1.00 0.00 H new ATOM 0 HB ILE A 34 2.007 -1.471 -2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.055 -2.830 -2.673 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.575 -3.765 -2.747 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.402 -2.617 -3.567 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.400 -0.856 -3.819 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.177 -1.925 -5.011 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.081 -4.358 -4.617 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.588 -3.615 -5.240 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.091 -2.665 -5.165 1.00 0.00 H new ATOM 518 N GLU A 35 1.635 1.107 -2.726 1.00 0.00 N ATOM 519 CA GLU A 35 1.085 2.439 -2.491 1.00 0.00 C ATOM 520 C GLU A 35 1.456 2.915 -1.087 1.00 0.00 C ATOM 521 O GLU A 35 2.026 2.159 -0.302 1.00 0.00 O ATOM 522 CB GLU A 35 -0.425 2.358 -2.676 1.00 0.00 C ATOM 523 CG GLU A 35 -1.121 3.663 -2.964 1.00 0.00 C ATOM 524 CD GLU A 35 -0.696 4.426 -4.187 1.00 0.00 C ATOM 525 OE1 GLU A 35 -0.753 3.725 -5.220 1.00 0.00 O ATOM 526 OE2 GLU A 35 -0.462 5.622 -4.195 1.00 0.00 O ATOM 0 H GLU A 35 1.366 0.414 -2.028 1.00 0.00 H new ATOM 0 HA GLU A 35 1.496 3.162 -3.195 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.636 1.668 -3.493 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.860 1.927 -1.774 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.189 3.462 -3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.986 4.313 -2.099 1.00 0.00 H new ATOM 533 N GLU A 36 1.388 4.231 -0.909 1.00 0.00 N ATOM 534 CA GLU A 36 1.770 4.855 0.351 1.00 0.00 C ATOM 535 C GLU A 36 0.982 6.151 0.553 1.00 0.00 C ATOM 536 O GLU A 36 1.503 7.114 1.120 1.00 0.00 O ATOM 537 CB GLU A 36 3.270 5.104 0.316 1.00 0.00 C ATOM 538 CG GLU A 36 3.737 6.173 -0.636 1.00 0.00 C ATOM 539 CD GLU A 36 5.064 5.971 -1.314 1.00 0.00 C ATOM 540 OE1 GLU A 36 5.033 5.023 -2.129 1.00 0.00 O ATOM 541 OE2 GLU A 36 6.090 6.539 -0.982 1.00 0.00 O ATOM 0 H GLU A 36 1.071 4.886 -1.624 1.00 0.00 H new ATOM 0 HA GLU A 36 1.537 4.205 1.194 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.598 5.371 1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.768 4.170 0.056 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.978 6.288 -1.410 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.779 7.115 -0.089 1.00 0.00 H new ATOM 548 N ASN A 37 -0.330 6.044 0.360 1.00 0.00 N ATOM 549 CA ASN A 37 -1.253 7.111 0.722 1.00 0.00 C ATOM 550 C ASN A 37 -2.665 6.558 0.888 1.00 0.00 C ATOM 551 O ASN A 37 -3.576 6.921 0.146 1.00 0.00 O ATOM 552 CB ASN A 37 -1.154 8.294 -0.238 1.00 0.00 C ATOM 553 CG ASN A 37 -1.061 7.879 -1.694 1.00 0.00 C ATOM 554 OD1 ASN A 37 0.039 7.775 -2.255 1.00 0.00 O ATOM 555 ND2 ASN A 37 -2.217 7.655 -2.319 1.00 0.00 N ATOM 0 H ASN A 37 -0.778 5.223 -0.048 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.966 7.515 1.693 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.026 8.935 -0.105 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.278 8.890 0.019 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -2.221 7.385 -3.303 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -3.097 7.754 -1.814 1.00 0.00 H new ATOM 562 N ILE A 38 -2.791 5.578 1.777 1.00 0.00 N ATOM 563 CA ILE A 38 -4.018 4.804 1.902 1.00 0.00 C ATOM 564 C ILE A 38 -5.088 5.615 2.625 1.00 0.00 C ATOM 565 O ILE A 38 -5.378 5.377 3.796 1.00 0.00 O ATOM 566 CB ILE A 38 -3.727 3.437 2.633 1.00 0.00 C ATOM 567 CG1 ILE A 38 -3.115 3.729 4.028 1.00 0.00 C ATOM 568 CG2 ILE A 38 -2.843 2.490 1.795 1.00 0.00 C ATOM 569 CD1 ILE A 38 -3.954 3.205 5.218 1.00 0.00 C ATOM 0 H ILE A 38 -2.053 5.301 2.424 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.398 4.574 0.907 1.00 0.00 H new ATOM 0 HB ILE A 38 -4.670 2.906 2.762 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.122 3.283 4.076 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.987 4.806 4.136 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.675 1.565 2.347 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.343 2.265 0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.886 2.970 1.592 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.453 3.452 6.154 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.940 3.670 5.201 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.061 2.123 5.139 1.00 0.00 H new ATOM 581 N ILE A 39 -5.511 6.698 1.976 1.00 0.00 N ATOM 582 CA ILE A 39 -6.582 7.533 2.503 1.00 0.00 C ATOM 583 C ILE A 39 -6.997 8.578 1.473 1.00 0.00 C ATOM 584 O ILE A 39 -6.171 9.070 0.707 1.00 0.00 O ATOM 585 CB ILE A 39 -6.138 8.196 3.862 1.00 0.00 C ATOM 586 CG1 ILE A 39 -7.342 8.960 4.470 1.00 0.00 C ATOM 587 CG2 ILE A 39 -4.894 9.097 3.707 1.00 0.00 C ATOM 588 CD1 ILE A 39 -7.390 8.953 6.017 1.00 0.00 C ATOM 0 H ILE A 39 -5.127 7.015 1.086 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.453 6.910 2.707 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.834 7.406 4.549 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.313 9.993 4.124 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.264 8.522 4.088 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.633 9.527 4.674 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.058 8.503 3.337 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.111 9.898 3.000 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -8.263 9.510 6.356 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.453 7.925 6.374 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.487 9.419 6.411 1.00 0.00 H new ATOM 600 N ASP A 40 -8.252 9.003 1.567 1.00 0.00 N ATOM 601 CA ASP A 40 -8.742 10.137 0.797 1.00 0.00 C ATOM 602 C ASP A 40 -10.035 10.674 1.405 1.00 0.00 C ATOM 603 O ASP A 40 -11.101 10.582 0.800 1.00 0.00 O ATOM 604 CB ASP A 40 -8.843 9.807 -0.690 1.00 0.00 C ATOM 605 CG ASP A 40 -9.677 8.573 -0.977 1.00 0.00 C ATOM 606 OD1 ASP A 40 -9.455 7.576 -0.256 1.00 0.00 O ATOM 607 OD2 ASP A 40 -10.526 8.577 -1.880 1.00 0.00 O ATOM 0 H ASP A 40 -8.952 8.575 2.173 1.00 0.00 H new ATOM 0 HA ASP A 40 -8.016 10.948 0.856 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -9.275 10.659 -1.215 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.840 9.660 -1.091 1.00 0.00 H new ATOM 612 N MET A 41 -9.889 11.367 2.529 1.00 0.00 N ATOM 613 CA MET A 41 -10.985 12.124 3.117 1.00 0.00 C ATOM 614 C MET A 41 -10.533 13.545 3.443 1.00 0.00 C ATOM 615 O MET A 41 -11.025 14.510 2.859 1.00 0.00 O ATOM 616 CB MET A 41 -11.548 11.412 4.345 1.00 0.00 C ATOM 617 CG MET A 41 -12.259 10.143 3.952 1.00 0.00 C ATOM 618 SD MET A 41 -12.749 9.289 5.494 1.00 0.00 S ATOM 619 CE MET A 41 -11.714 7.822 5.377 1.00 0.00 C ATOM 0 H MET A 41 -9.016 11.419 3.053 1.00 0.00 H new ATOM 0 HA MET A 41 -11.793 12.190 2.388 1.00 0.00 H new ATOM 0 HB2 MET A 41 -10.740 11.181 5.039 1.00 0.00 H new ATOM 0 HB3 MET A 41 -12.238 12.073 4.869 1.00 0.00 H new ATOM 0 HG2 MET A 41 -13.135 10.367 3.343 1.00 0.00 H new ATOM 0 HG3 MET A 41 -11.607 9.508 3.352 1.00 0.00 H new ATOM 0 HE1 MET A 41 -11.887 7.185 6.244 1.00 0.00 H new ATOM 0 HE2 MET A 41 -11.962 7.274 4.468 1.00 0.00 H new ATOM 0 HE3 MET A 41 -10.665 8.118 5.348 1.00 0.00 H new ATOM 629 N GLY A 42 -9.466 13.635 4.230 1.00 0.00 N ATOM 630 CA GLY A 42 -8.798 14.898 4.487 1.00 0.00 C ATOM 631 C GLY A 42 -9.568 15.690 5.562 1.00 0.00 C ATOM 632 O GLY A 42 -10.206 16.715 5.282 1.00 0.00 O ATOM 0 H GLY A 42 -9.044 12.836 4.704 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.775 14.718 4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.737 15.481 3.568 1.00 0.00 H new ATOM 636 N PRO A 43 -9.546 15.151 6.798 1.00 0.00 N ATOM 637 CA PRO A 43 -10.113 15.852 7.979 1.00 0.00 C ATOM 638 C PRO A 43 -9.482 17.216 8.240 1.00 0.00 C ATOM 639 O PRO A 43 -10.087 18.253 7.976 1.00 0.00 O ATOM 640 CB PRO A 43 -9.964 14.893 9.155 1.00 0.00 C ATOM 641 CG PRO A 43 -9.007 13.806 8.762 1.00 0.00 C ATOM 642 CD PRO A 43 -8.792 13.951 7.264 1.00 0.00 C ATOM 0 HA PRO A 43 -11.161 16.095 7.806 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.595 15.424 10.033 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.931 14.468 9.423 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.065 13.903 9.302 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.413 12.824 9.004 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.731 14.059 7.041 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.138 13.059 6.742 1.00 0.00 H new ATOM 650 N GLU A 44 -8.191 17.188 8.563 1.00 0.00 N ATOM 651 CA GLU A 44 -7.472 18.404 8.926 1.00 0.00 C ATOM 652 C GLU A 44 -5.972 18.211 8.699 1.00 0.00 C ATOM 653 O GLU A 44 -5.250 17.802 9.607 1.00 0.00 O ATOM 654 CB GLU A 44 -7.783 18.715 10.384 1.00 0.00 C ATOM 655 CG GLU A 44 -7.034 19.877 10.981 1.00 0.00 C ATOM 656 CD GLU A 44 -7.841 20.982 11.603 1.00 0.00 C ATOM 657 OE1 GLU A 44 -8.685 20.544 12.415 1.00 0.00 O ATOM 658 OE2 GLU A 44 -7.794 22.144 11.240 1.00 0.00 O ATOM 0 H GLU A 44 -7.625 16.340 8.580 1.00 0.00 H new ATOM 0 HA GLU A 44 -7.787 19.242 8.305 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.851 18.911 10.474 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.571 17.826 10.979 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.359 19.486 11.742 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.414 20.314 10.198 1.00 0.00 H new ATOM 665 N TRP A 45 -5.574 18.306 7.436 1.00 0.00 N ATOM 666 CA TRP A 45 -4.241 17.901 7.012 1.00 0.00 C ATOM 667 C TRP A 45 -3.799 18.712 5.798 1.00 0.00 C ATOM 668 O TRP A 45 -2.685 19.230 5.758 1.00 0.00 O ATOM 669 CB TRP A 45 -4.169 16.394 6.765 1.00 0.00 C ATOM 670 CG TRP A 45 -2.823 15.879 6.400 1.00 0.00 C ATOM 671 CD1 TRP A 45 -1.621 16.520 6.532 1.00 0.00 C ATOM 672 CD2 TRP A 45 -2.517 14.566 5.902 1.00 0.00 C ATOM 673 NE1 TRP A 45 -0.596 15.708 6.107 1.00 0.00 N ATOM 674 CE2 TRP A 45 -1.116 14.503 5.726 1.00 0.00 C ATOM 675 CE3 TRP A 45 -3.297 13.458 5.590 1.00 0.00 C ATOM 676 CZ2 TRP A 45 -0.480 13.365 5.252 1.00 0.00 C ATOM 677 CZ3 TRP A 45 -2.665 12.326 5.116 1.00 0.00 C ATOM 678 CH2 TRP A 45 -1.284 12.275 4.953 1.00 0.00 C ATOM 0 H TRP A 45 -6.162 18.663 6.683 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.540 18.114 7.819 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.507 15.878 7.663 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -4.867 16.138 5.968 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -1.495 17.522 6.916 1.00 0.00 H new ATOM 0 HE1 TRP A 45 0.391 15.963 6.080 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -4.369 13.482 5.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 0.592 13.329 5.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -3.257 11.458 4.865 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -0.828 11.367 4.586 1.00 0.00 H new ATOM 689 N ARG A 46 -4.741 18.928 4.886 1.00 0.00 N ATOM 690 CA ARG A 46 -4.537 19.839 3.768 1.00 0.00 C ATOM 691 C ARG A 46 -5.391 21.091 3.941 1.00 0.00 C ATOM 692 O ARG A 46 -6.566 21.007 4.297 1.00 0.00 O ATOM 693 CB ARG A 46 -4.864 19.172 2.425 1.00 0.00 C ATOM 694 CG ARG A 46 -3.648 18.775 1.602 1.00 0.00 C ATOM 695 CD ARG A 46 -4.017 17.875 0.472 1.00 0.00 C ATOM 696 NE ARG A 46 -2.946 16.946 0.138 1.00 0.00 N ATOM 697 CZ ARG A 46 -2.941 15.667 0.518 1.00 0.00 C ATOM 698 NH1 ARG A 46 -3.823 15.200 1.398 1.00 0.00 N ATOM 699 NH2 ARG A 46 -1.999 14.850 0.046 1.00 0.00 N ATOM 0 H ARG A 46 -5.658 18.481 4.901 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.483 20.115 3.761 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.465 18.282 2.613 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.478 19.853 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.165 19.671 1.211 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.922 18.275 2.243 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.914 17.314 0.734 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.261 18.476 -0.404 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.160 17.290 -0.414 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.524 15.824 1.798 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.799 14.218 1.672 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.292 15.205 -0.598 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.985 13.870 0.329 1.00 0.00 H new ATOM 713 N ALA A 47 -4.866 22.203 3.431 1.00 0.00 N ATOM 714 CA ALA A 47 -5.557 23.482 3.512 1.00 0.00 C ATOM 715 C ALA A 47 -5.757 23.886 4.970 1.00 0.00 C ATOM 716 O ALA A 47 -6.069 23.055 5.820 1.00 0.00 O ATOM 717 CB ALA A 47 -6.890 23.413 2.774 1.00 0.00 C ATOM 0 H ALA A 47 -3.963 22.241 2.957 1.00 0.00 H new ATOM 0 HA ALA A 47 -4.944 24.244 3.031 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.395 24.377 2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.714 23.171 1.726 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -7.516 22.642 3.224 1.00 0.00 H new ATOM 723 N PHE A 48 -5.415 25.137 5.264 1.00 0.00 N ATOM 724 CA PHE A 48 -5.648 25.700 6.587 1.00 0.00 C ATOM 725 C PHE A 48 -6.331 27.059 6.473 1.00 0.00 C ATOM 726 O PHE A 48 -6.264 27.715 5.435 1.00 0.00 O ATOM 727 CB PHE A 48 -4.356 25.857 7.430 1.00 0.00 C ATOM 728 CG PHE A 48 -4.054 24.633 8.246 1.00 0.00 C ATOM 729 CD1 PHE A 48 -3.489 23.475 7.713 1.00 0.00 C ATOM 730 CD2 PHE A 48 -4.395 24.668 9.601 1.00 0.00 C ATOM 731 CE1 PHE A 48 -3.205 22.379 8.533 1.00 0.00 C ATOM 732 CE2 PHE A 48 -4.124 23.593 10.431 1.00 0.00 C ATOM 733 CZ PHE A 48 -3.498 22.460 9.905 1.00 0.00 C ATOM 0 H PHE A 48 -4.976 25.778 4.604 1.00 0.00 H new ATOM 0 HA PHE A 48 -6.290 24.987 7.104 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -3.516 26.065 6.767 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -4.460 26.716 8.093 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.269 23.424 6.657 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -4.877 25.546 10.006 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.767 21.483 8.118 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -4.394 23.630 11.476 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.237 21.640 10.558 1.00 0.00 H new ATOM 743 N ASP A 49 -7.154 27.363 7.474 1.00 0.00 N ATOM 744 CA ASP A 49 -7.835 28.649 7.538 1.00 0.00 C ATOM 745 C ASP A 49 -8.473 28.844 8.910 1.00 0.00 C ATOM 746 O ASP A 49 -9.305 28.045 9.336 1.00 0.00 O ATOM 747 CB ASP A 49 -8.798 28.836 6.368 1.00 0.00 C ATOM 748 CG ASP A 49 -9.704 27.642 6.139 1.00 0.00 C ATOM 749 OD1 ASP A 49 -9.972 26.862 7.066 1.00 0.00 O ATOM 750 OD2 ASP A 49 -10.155 27.502 4.982 1.00 0.00 O ATOM 0 H ASP A 49 -7.364 26.735 8.250 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.101 29.447 7.426 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -9.411 29.719 6.549 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.224 29.027 5.461 1.00 0.00 H new ATOM 755 N ALA A 50 -8.180 29.989 9.516 1.00 0.00 N ATOM 756 CA ALA A 50 -8.873 30.423 10.722 1.00 0.00 C ATOM 757 C ALA A 50 -8.644 29.423 11.852 1.00 0.00 C ATOM 758 O ALA A 50 -9.044 29.691 12.995 1.00 0.00 O ATOM 759 CB ALA A 50 -10.362 30.601 10.442 1.00 0.00 C ATOM 760 OXT ALA A 50 -7.877 28.465 11.673 1.00 0.00 O ATOM 0 H ALA A 50 -7.463 30.636 9.189 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.469 31.386 11.034 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -10.867 30.925 11.352 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -10.499 31.352 9.664 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -10.786 29.653 10.110 1.00 0.00 H new TER 766 ALA A 50 HETATM 767 ZN ZN A 51 9.286 -7.332 -5.203 1.00 0.00 ZN