USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 426 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 LYS N :NH3+ -162:sc= -0.0327 (180deg=-0.328) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -150:sc= -0.375 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -154:sc= 0.365 (180deg=-0.855!) USER MOD Single : A 23 ASN :FLIP amide:sc= -2.37! C(o=-5.9!,f=-2.4!) USER MOD Single : A 24 LYS NZ :NH3+ -116:sc= 0 (180deg=-1.48!) USER MOD Single : A 25 THR OG1 : rot 87:sc= 1.18 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0652 K(o=-0.065,f=-1.8!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS :FLIP no HD1:sc= -0.0694 F(o=-2.7!,f=-0.069) USER MOD Single : A 41 GLN : amide:sc= -5.48! C(o=-5.5!,f=-5.7!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.561 9.702 -15.427 1.00 0.00 N ATOM 2 CA LYS A 1 -6.284 8.405 -15.536 1.00 0.00 C ATOM 3 C LYS A 1 -7.778 8.633 -15.327 1.00 0.00 C ATOM 4 O LYS A 1 -8.211 9.008 -14.238 1.00 0.00 O ATOM 5 CB LYS A 1 -5.751 7.435 -14.478 1.00 0.00 C ATOM 6 CG LYS A 1 -4.314 7.040 -14.826 1.00 0.00 C ATOM 7 CD LYS A 1 -3.775 6.082 -13.760 1.00 0.00 C ATOM 8 CE LYS A 1 -2.346 5.673 -14.118 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.823 4.741 -13.079 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.619 9.612 -15.859 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.099 10.442 -15.921 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.459 9.959 -14.425 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.124 7.980 -16.527 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.783 7.901 -13.493 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.382 6.548 -14.432 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.284 6.564 -15.806 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.685 7.928 -14.883 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.793 6.562 -12.782 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.411 5.200 -13.694 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.328 5.192 -15.096 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.709 6.555 -14.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.851 4.462 -13.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.827 5.215 -12.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.426 3.895 -13.037 1.00 0.00 H new ATOM 25 N ASP A 2 -8.558 8.405 -16.379 1.00 0.00 N ATOM 26 CA ASP A 2 -10.002 8.589 -16.302 1.00 0.00 C ATOM 27 C ASP A 2 -10.628 7.553 -15.373 1.00 0.00 C ATOM 28 O ASP A 2 -11.808 7.643 -15.033 1.00 0.00 O ATOM 29 CB ASP A 2 -10.619 8.463 -17.697 1.00 0.00 C ATOM 30 CG ASP A 2 -12.066 8.944 -17.670 1.00 0.00 C ATOM 31 OD1 ASP A 2 -12.428 9.620 -16.722 1.00 0.00 O ATOM 32 OD2 ASP A 2 -12.793 8.630 -18.599 1.00 0.00 O ATOM 0 H ASP A 2 -8.217 8.095 -17.289 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.201 9.584 -15.904 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.044 9.051 -18.413 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.577 7.426 -18.030 1.00 0.00 H new ATOM 37 N ILE A 3 -9.830 6.571 -14.970 1.00 0.00 N ATOM 38 CA ILE A 3 -10.316 5.519 -14.081 1.00 0.00 C ATOM 39 C ILE A 3 -10.310 5.999 -12.633 1.00 0.00 C ATOM 40 O ILE A 3 -9.312 6.530 -12.147 1.00 0.00 O ATOM 41 CB ILE A 3 -9.426 4.276 -14.206 1.00 0.00 C ATOM 42 CG1 ILE A 3 -9.471 3.727 -15.653 1.00 0.00 C ATOM 43 CG2 ILE A 3 -9.894 3.207 -13.209 1.00 0.00 C ATOM 44 CD1 ILE A 3 -10.696 2.823 -15.876 1.00 0.00 C ATOM 0 H ILE A 3 -8.851 6.480 -15.241 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.337 5.269 -14.369 1.00 0.00 H new ATOM 0 HB ILE A 3 -8.396 4.547 -13.977 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.498 4.558 -16.358 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -8.560 3.164 -15.858 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -9.261 2.324 -13.298 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -9.826 3.601 -12.195 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -10.927 2.936 -13.425 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.695 2.456 -16.902 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.655 1.978 -15.188 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.607 3.394 -15.696 1.00 0.00 H new ATOM 56 N ASP A 4 -11.433 5.808 -11.950 1.00 0.00 N ATOM 57 CA ASP A 4 -11.552 6.227 -10.558 1.00 0.00 C ATOM 58 C ASP A 4 -10.548 5.480 -9.688 1.00 0.00 C ATOM 59 O ASP A 4 -9.918 6.065 -8.808 1.00 0.00 O ATOM 60 CB ASP A 4 -12.970 5.951 -10.053 1.00 0.00 C ATOM 61 CG ASP A 4 -13.113 6.417 -8.608 1.00 0.00 C ATOM 62 OD1 ASP A 4 -12.121 6.845 -8.040 1.00 0.00 O ATOM 63 OD2 ASP A 4 -14.213 6.335 -8.087 1.00 0.00 O ATOM 0 H ASP A 4 -12.269 5.369 -12.334 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.344 7.295 -10.498 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.695 6.466 -10.683 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.188 4.885 -10.123 1.00 0.00 H new ATOM 68 N GLY A 5 -10.405 4.181 -9.938 1.00 0.00 N ATOM 69 CA GLY A 5 -9.471 3.364 -9.169 1.00 0.00 C ATOM 70 C GLY A 5 -9.543 3.703 -7.692 1.00 0.00 C ATOM 71 O GLY A 5 -8.801 4.555 -7.200 1.00 0.00 O ATOM 0 H GLY A 5 -10.919 3.676 -10.660 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -9.700 2.308 -9.315 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.456 3.524 -9.534 1.00 0.00 H new ATOM 75 N ARG A 6 -10.450 3.040 -6.996 1.00 0.00 N ATOM 76 CA ARG A 6 -10.641 3.272 -5.573 1.00 0.00 C ATOM 77 C ARG A 6 -10.647 1.948 -4.805 1.00 0.00 C ATOM 78 O ARG A 6 -11.245 1.853 -3.733 1.00 0.00 O ATOM 79 CB ARG A 6 -11.964 4.024 -5.364 1.00 0.00 C ATOM 80 CG ARG A 6 -13.020 3.558 -6.380 1.00 0.00 C ATOM 81 CD ARG A 6 -13.258 2.050 -6.256 1.00 0.00 C ATOM 82 NE ARG A 6 -13.488 1.681 -4.861 1.00 0.00 N ATOM 83 CZ ARG A 6 -14.701 1.752 -4.316 1.00 0.00 C ATOM 84 NH1 ARG A 6 -15.713 2.170 -5.025 1.00 0.00 N ATOM 85 NH2 ARG A 6 -14.875 1.403 -3.071 1.00 0.00 N ATOM 0 H ARG A 6 -11.069 2.334 -7.394 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.816 3.873 -5.190 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -12.328 3.855 -4.350 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -11.799 5.096 -5.469 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -13.954 4.094 -6.213 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -12.691 3.798 -7.391 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -14.117 1.761 -6.861 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.397 1.507 -6.645 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.703 1.362 -4.293 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -15.576 2.443 -5.998 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -16.642 2.224 -4.606 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -14.083 1.077 -2.517 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -15.803 1.457 -2.651 1.00 0.00 H new ATOM 99 N LYS A 7 -9.988 0.927 -5.363 1.00 0.00 N ATOM 100 CA LYS A 7 -9.938 -0.397 -4.725 1.00 0.00 C ATOM 101 C LYS A 7 -8.489 -0.897 -4.573 1.00 0.00 C ATOM 102 O LYS A 7 -7.625 -0.519 -5.366 1.00 0.00 O ATOM 103 CB LYS A 7 -10.743 -1.405 -5.566 1.00 0.00 C ATOM 104 CG LYS A 7 -10.293 -1.378 -7.053 1.00 0.00 C ATOM 105 CD LYS A 7 -9.252 -2.471 -7.328 1.00 0.00 C ATOM 106 CE LYS A 7 -8.973 -2.533 -8.833 1.00 0.00 C ATOM 107 NZ LYS A 7 -7.881 -3.511 -9.104 1.00 0.00 N ATOM 0 H LYS A 7 -9.485 0.989 -6.248 1.00 0.00 H new ATOM 0 HA LYS A 7 -10.372 -0.308 -3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.611 -2.408 -5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.806 -1.172 -5.500 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -11.157 -1.521 -7.702 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.873 -0.401 -7.293 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.332 -2.259 -6.784 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.617 -3.435 -6.974 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.877 -2.825 -9.368 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.690 -1.547 -9.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.695 -3.550 -10.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.018 -3.214 -8.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.167 -4.453 -8.768 1.00 0.00 H new ATOM 121 N PRO A 8 -8.197 -1.750 -3.597 1.00 0.00 N ATOM 122 CA PRO A 8 -6.811 -2.294 -3.408 1.00 0.00 C ATOM 123 C PRO A 8 -6.308 -3.019 -4.662 1.00 0.00 C ATOM 124 O PRO A 8 -7.087 -3.658 -5.371 1.00 0.00 O ATOM 125 CB PRO A 8 -6.944 -3.282 -2.227 1.00 0.00 C ATOM 126 CG PRO A 8 -8.204 -2.894 -1.519 1.00 0.00 C ATOM 127 CD PRO A 8 -9.127 -2.280 -2.574 1.00 0.00 C ATOM 0 HA PRO A 8 -6.089 -1.500 -3.218 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.994 -4.312 -2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.084 -3.215 -1.561 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.671 -3.763 -1.054 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.997 -2.179 -0.723 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.802 -3.024 -2.996 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.747 -1.490 -2.151 1.00 0.00 H new ATOM 135 N LEU A 9 -5.004 -2.917 -4.929 1.00 0.00 N ATOM 136 CA LEU A 9 -4.408 -3.568 -6.103 1.00 0.00 C ATOM 137 C LEU A 9 -3.197 -4.404 -5.680 1.00 0.00 C ATOM 138 O LEU A 9 -2.224 -3.866 -5.158 1.00 0.00 O ATOM 139 CB LEU A 9 -3.964 -2.494 -7.112 1.00 0.00 C ATOM 140 CG LEU A 9 -3.846 -3.096 -8.525 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.489 -1.987 -9.521 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.758 -4.181 -8.556 1.00 0.00 C ATOM 0 H LEU A 9 -4.343 -2.394 -4.354 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.148 -4.222 -6.564 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.682 -1.674 -7.119 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.005 -2.075 -6.808 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.800 -3.547 -8.798 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.405 -2.410 -10.522 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.269 -1.226 -9.513 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.539 -1.535 -9.237 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.687 -4.596 -9.561 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.800 -3.744 -8.276 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.014 -4.974 -7.853 1.00 0.00 H new ATOM 154 N LEU A 10 -3.251 -5.712 -5.928 1.00 0.00 N ATOM 155 CA LEU A 10 -2.138 -6.599 -5.579 1.00 0.00 C ATOM 156 C LEU A 10 -1.163 -6.648 -6.748 1.00 0.00 C ATOM 157 O LEU A 10 -1.559 -6.904 -7.886 1.00 0.00 O ATOM 158 CB LEU A 10 -2.676 -8.004 -5.272 1.00 0.00 C ATOM 159 CG LEU A 10 -1.578 -8.875 -4.634 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.223 -10.122 -4.023 1.00 0.00 C ATOM 161 CD2 LEU A 10 -0.522 -9.292 -5.679 1.00 0.00 C ATOM 0 H LEU A 10 -4.045 -6.179 -6.365 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.623 -6.224 -4.695 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.530 -7.934 -4.598 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.032 -8.472 -6.190 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.075 -8.295 -3.860 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.452 -10.745 -3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.943 -9.823 -3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.733 -10.687 -4.803 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.241 -9.906 -5.200 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.002 -9.863 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.058 -8.401 -6.102 1.00 0.00 H new ATOM 173 N ILE A 11 0.114 -6.369 -6.472 1.00 0.00 N ATOM 174 CA ILE A 11 1.136 -6.354 -7.520 1.00 0.00 C ATOM 175 C ILE A 11 2.021 -7.593 -7.433 1.00 0.00 C ATOM 176 O ILE A 11 2.272 -8.264 -8.434 1.00 0.00 O ATOM 177 CB ILE A 11 1.988 -5.079 -7.379 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.136 -4.717 -5.897 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.309 -3.911 -8.092 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.118 -3.546 -5.725 1.00 0.00 C ATOM 0 H ILE A 11 0.462 -6.152 -5.538 1.00 0.00 H new ATOM 0 HA ILE A 11 0.646 -6.360 -8.493 1.00 0.00 H new ATOM 0 HB ILE A 11 2.966 -5.267 -7.822 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.164 -4.448 -5.483 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.492 -5.583 -5.339 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.920 -3.015 -7.986 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.193 -4.148 -9.150 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.328 -3.736 -7.650 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.211 -3.302 -4.667 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.094 -3.829 -6.120 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.746 -2.676 -6.266 1.00 0.00 H new ATOM 192 N GLY A 12 2.493 -7.890 -6.229 1.00 0.00 N ATOM 193 CA GLY A 12 3.350 -9.043 -6.020 1.00 0.00 C ATOM 194 C GLY A 12 3.352 -9.455 -4.557 1.00 0.00 C ATOM 195 O GLY A 12 2.335 -9.366 -3.870 1.00 0.00 O ATOM 0 H GLY A 12 2.296 -7.349 -5.387 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.006 -9.874 -6.636 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.366 -8.809 -6.338 1.00 0.00 H new ATOM 199 N THR A 13 4.508 -9.910 -4.092 1.00 0.00 N ATOM 200 CA THR A 13 4.667 -10.349 -2.704 1.00 0.00 C ATOM 201 C THR A 13 5.997 -9.875 -2.136 1.00 0.00 C ATOM 202 O THR A 13 6.916 -9.530 -2.878 1.00 0.00 O ATOM 203 CB THR A 13 4.598 -11.874 -2.630 1.00 0.00 C ATOM 204 OG1 THR A 13 5.709 -12.428 -3.318 1.00 0.00 O ATOM 205 CG2 THR A 13 3.301 -12.361 -3.275 1.00 0.00 C ATOM 0 H THR A 13 5.355 -9.986 -4.655 1.00 0.00 H new ATOM 0 HA THR A 13 3.859 -9.916 -2.114 1.00 0.00 H new ATOM 0 HB THR A 13 4.621 -12.189 -1.587 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.462 -13.301 -3.689 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.254 -13.449 -3.221 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.449 -11.934 -2.746 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.274 -12.048 -4.319 1.00 0.00 H new ATOM 213 N CYS A 14 6.089 -9.868 -0.810 1.00 0.00 N ATOM 214 CA CYS A 14 7.315 -9.442 -0.144 1.00 0.00 C ATOM 215 C CYS A 14 8.485 -10.334 -0.568 1.00 0.00 C ATOM 216 O CYS A 14 9.619 -10.127 -0.137 1.00 0.00 O ATOM 217 CB CYS A 14 7.121 -9.494 1.390 1.00 0.00 C ATOM 218 SG CYS A 14 6.999 -7.813 2.064 1.00 0.00 S ATOM 0 H CYS A 14 5.337 -10.149 -0.181 1.00 0.00 H new ATOM 0 HA CYS A 14 7.543 -8.417 -0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.219 -10.057 1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.957 -10.019 1.852 1.00 0.00 H new ATOM 223 N ILE A 15 8.205 -11.322 -1.412 1.00 0.00 N ATOM 224 CA ILE A 15 9.245 -12.222 -1.874 1.00 0.00 C ATOM 225 C ILE A 15 10.069 -11.545 -2.950 1.00 0.00 C ATOM 226 O ILE A 15 11.221 -11.907 -3.193 1.00 0.00 O ATOM 227 CB ILE A 15 8.623 -13.505 -2.422 1.00 0.00 C ATOM 228 CG1 ILE A 15 7.898 -14.230 -1.287 1.00 0.00 C ATOM 229 CG2 ILE A 15 9.725 -14.408 -2.981 1.00 0.00 C ATOM 230 CD1 ILE A 15 7.048 -15.362 -1.865 1.00 0.00 C ATOM 0 H ILE A 15 7.275 -11.515 -1.784 1.00 0.00 H new ATOM 0 HA ILE A 15 9.893 -12.476 -1.035 1.00 0.00 H new ATOM 0 HB ILE A 15 7.917 -13.263 -3.217 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.621 -14.630 -0.577 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.267 -13.530 -0.739 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.282 -15.324 -3.372 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.250 -13.888 -3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.429 -14.656 -2.187 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.531 -15.879 -1.056 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.315 -14.949 -2.558 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.691 -16.066 -2.393 1.00 0.00 H new ATOM 242 N GLU A 16 9.461 -10.558 -3.604 1.00 0.00 N ATOM 243 CA GLU A 16 10.124 -9.825 -4.673 1.00 0.00 C ATOM 244 C GLU A 16 9.918 -8.317 -4.520 1.00 0.00 C ATOM 245 O GLU A 16 10.805 -7.532 -4.849 1.00 0.00 O ATOM 246 CB GLU A 16 9.572 -10.305 -6.017 1.00 0.00 C ATOM 247 CG GLU A 16 8.046 -10.489 -5.924 1.00 0.00 C ATOM 248 CD GLU A 16 7.424 -10.408 -7.316 1.00 0.00 C ATOM 249 OE1 GLU A 16 8.034 -10.911 -8.246 1.00 0.00 O ATOM 250 OE2 GLU A 16 6.350 -9.842 -7.433 1.00 0.00 O ATOM 0 H GLU A 16 8.509 -10.249 -3.410 1.00 0.00 H new ATOM 0 HA GLU A 16 11.196 -10.015 -4.623 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.813 -9.583 -6.797 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.044 -11.247 -6.298 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.815 -11.452 -5.469 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.617 -9.721 -5.280 1.00 0.00 H new ATOM 257 N PHE A 17 8.748 -7.919 -4.016 1.00 0.00 N ATOM 258 CA PHE A 17 8.437 -6.500 -3.815 1.00 0.00 C ATOM 259 C PHE A 17 8.480 -6.172 -2.313 1.00 0.00 C ATOM 260 O PHE A 17 7.463 -6.276 -1.630 1.00 0.00 O ATOM 261 CB PHE A 17 7.046 -6.189 -4.394 1.00 0.00 C ATOM 262 CG PHE A 17 7.183 -5.887 -5.873 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.794 -6.821 -6.719 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.737 -4.666 -6.395 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.956 -6.541 -8.075 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.896 -4.388 -7.761 1.00 0.00 C ATOM 267 CZ PHE A 17 7.506 -5.327 -8.600 1.00 0.00 C ATOM 0 H PHE A 17 8.001 -8.557 -3.740 1.00 0.00 H new ATOM 0 HA PHE A 17 9.176 -5.886 -4.330 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.377 -7.037 -4.243 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.604 -5.338 -3.875 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.141 -7.762 -6.319 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.271 -3.939 -5.746 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.431 -7.264 -8.721 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.547 -3.449 -8.165 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.629 -5.114 -9.652 1.00 0.00 H new ATOM 277 N PRO A 18 9.633 -5.799 -1.780 1.00 0.00 N ATOM 278 CA PRO A 18 9.765 -5.488 -0.320 1.00 0.00 C ATOM 279 C PRO A 18 8.923 -4.291 0.098 1.00 0.00 C ATOM 280 O PRO A 18 8.144 -3.768 -0.684 1.00 0.00 O ATOM 281 CB PRO A 18 11.271 -5.219 -0.114 1.00 0.00 C ATOM 282 CG PRO A 18 11.822 -4.926 -1.478 1.00 0.00 C ATOM 283 CD PRO A 18 10.917 -5.630 -2.492 1.00 0.00 C ATOM 0 HA PRO A 18 9.401 -6.309 0.297 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.430 -4.378 0.561 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.766 -6.083 0.331 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.843 -3.852 -1.662 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.848 -5.284 -1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.795 -5.035 -3.397 1.00 0.00 H new ATOM 0 HD3 PRO A 18 11.333 -6.591 -2.796 1.00 0.00 H new ATOM 291 N THR A 19 9.082 -3.867 1.343 1.00 0.00 N ATOM 292 CA THR A 19 8.315 -2.740 1.854 1.00 0.00 C ATOM 293 C THR A 19 8.551 -1.490 1.011 1.00 0.00 C ATOM 294 O THR A 19 7.603 -0.826 0.588 1.00 0.00 O ATOM 295 CB THR A 19 8.729 -2.461 3.299 1.00 0.00 C ATOM 296 OG1 THR A 19 8.405 -3.580 4.112 1.00 0.00 O ATOM 297 CG2 THR A 19 8.000 -1.222 3.813 1.00 0.00 C ATOM 0 H THR A 19 9.729 -4.282 2.013 1.00 0.00 H new ATOM 0 HA THR A 19 7.256 -2.993 1.808 1.00 0.00 H new ATOM 0 HB THR A 19 9.804 -2.286 3.339 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.673 -3.400 5.038 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.297 -1.026 4.843 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.258 -0.364 3.192 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.924 -1.390 3.772 1.00 0.00 H new ATOM 305 N GLU A 20 9.814 -1.174 0.772 1.00 0.00 N ATOM 306 CA GLU A 20 10.165 0.000 -0.019 1.00 0.00 C ATOM 307 C GLU A 20 9.570 -0.065 -1.428 1.00 0.00 C ATOM 308 O GLU A 20 8.865 0.848 -1.853 1.00 0.00 O ATOM 309 CB GLU A 20 11.692 0.119 -0.109 1.00 0.00 C ATOM 310 CG GLU A 20 12.283 -1.180 -0.685 1.00 0.00 C ATOM 311 CD GLU A 20 13.760 -1.301 -0.313 1.00 0.00 C ATOM 312 OE1 GLU A 20 14.502 -0.375 -0.596 1.00 0.00 O ATOM 313 OE2 GLU A 20 14.127 -2.322 0.248 1.00 0.00 O ATOM 0 H GLU A 20 10.612 -1.710 1.112 1.00 0.00 H new ATOM 0 HA GLU A 20 9.749 0.876 0.478 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.963 0.964 -0.741 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.110 0.313 0.879 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.733 -2.039 -0.302 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.172 -1.189 -1.769 1.00 0.00 H new ATOM 320 N LYS A 21 9.883 -1.130 -2.162 1.00 0.00 N ATOM 321 CA LYS A 21 9.404 -1.270 -3.536 1.00 0.00 C ATOM 322 C LYS A 21 7.878 -1.389 -3.578 1.00 0.00 C ATOM 323 O LYS A 21 7.209 -0.732 -4.373 1.00 0.00 O ATOM 324 CB LYS A 21 10.052 -2.514 -4.182 1.00 0.00 C ATOM 325 CG LYS A 21 10.357 -2.252 -5.667 1.00 0.00 C ATOM 326 CD LYS A 21 11.175 -3.416 -6.254 1.00 0.00 C ATOM 327 CE LYS A 21 10.282 -4.641 -6.529 1.00 0.00 C ATOM 328 NZ LYS A 21 10.233 -4.896 -7.996 1.00 0.00 N ATOM 0 H LYS A 21 10.461 -1.903 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 21 9.686 -0.378 -4.096 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.972 -2.768 -3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.384 -3.370 -4.087 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.426 -2.136 -6.222 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.910 -1.319 -5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.654 -3.097 -7.180 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.971 -3.691 -5.561 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.674 -5.515 -6.009 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.277 -4.466 -6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.348 -5.388 -8.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.274 -3.991 -8.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.042 -5.487 -8.273 1.00 0.00 H new ATOM 342 N CYS A 22 7.352 -2.247 -2.718 1.00 0.00 N ATOM 343 CA CYS A 22 5.917 -2.491 -2.643 1.00 0.00 C ATOM 344 C CYS A 22 5.122 -1.189 -2.664 1.00 0.00 C ATOM 345 O CYS A 22 4.332 -0.941 -3.580 1.00 0.00 O ATOM 346 CB CYS A 22 5.603 -3.249 -1.354 1.00 0.00 C ATOM 347 SG CYS A 22 3.811 -3.386 -1.141 1.00 0.00 S ATOM 0 H CYS A 22 7.903 -2.792 -2.055 1.00 0.00 H new ATOM 0 HA CYS A 22 5.628 -3.078 -3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.051 -4.242 -1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.041 -2.730 -0.501 1.00 0.00 H new ATOM 352 N ASN A 23 5.323 -0.364 -1.643 1.00 0.00 N ATOM 353 CA ASN A 23 4.605 0.899 -1.554 1.00 0.00 C ATOM 354 C ASN A 23 4.984 1.796 -2.721 1.00 0.00 C ATOM 355 O ASN A 23 4.123 2.331 -3.405 1.00 0.00 O ATOM 356 CB ASN A 23 4.915 1.590 -0.201 1.00 0.00 C ATOM 357 CG ASN A 23 5.919 2.728 -0.368 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.145 2.449 -0.693 1.00 0.00 O flip ATOM 359 ND2 ASN A 23 5.569 3.897 -0.205 1.00 0.00 N flip ATOM 0 H ASN A 23 5.969 -0.545 -0.875 1.00 0.00 H new ATOM 0 HA ASN A 23 3.533 0.708 -1.604 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.992 1.979 0.230 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.310 0.856 0.501 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.605 4.110 0.050 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.243 4.653 -0.325 1.00 0.00 H new ATOM 366 N LYS A 24 6.281 1.945 -2.946 1.00 0.00 N ATOM 367 CA LYS A 24 6.758 2.784 -4.030 1.00 0.00 C ATOM 368 C LYS A 24 5.966 2.508 -5.287 1.00 0.00 C ATOM 369 O LYS A 24 5.580 3.422 -5.994 1.00 0.00 O ATOM 370 CB LYS A 24 8.243 2.514 -4.276 1.00 0.00 C ATOM 371 CG LYS A 24 9.098 3.353 -3.328 1.00 0.00 C ATOM 372 CD LYS A 24 10.574 3.022 -3.549 1.00 0.00 C ATOM 373 CE LYS A 24 11.439 3.953 -2.699 1.00 0.00 C ATOM 374 NZ LYS A 24 11.259 3.619 -1.258 1.00 0.00 N ATOM 0 H LYS A 24 7.015 1.499 -2.396 1.00 0.00 H new ATOM 0 HA LYS A 24 6.626 3.831 -3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.456 1.455 -4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.496 2.749 -5.310 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.921 4.414 -3.504 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.819 3.151 -2.294 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.768 1.983 -3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.829 3.133 -4.603 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.487 3.850 -2.979 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.161 4.991 -2.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.826 4.427 -0.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.640 2.788 -1.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.184 3.409 -0.832 1.00 0.00 H new ATOM 388 N THR A 25 5.710 1.250 -5.552 1.00 0.00 N ATOM 389 CA THR A 25 4.959 0.900 -6.735 1.00 0.00 C ATOM 390 C THR A 25 3.554 1.495 -6.668 1.00 0.00 C ATOM 391 O THR A 25 3.054 2.044 -7.650 1.00 0.00 O ATOM 392 CB THR A 25 4.868 -0.616 -6.870 1.00 0.00 C ATOM 393 OG1 THR A 25 6.160 -1.189 -6.712 1.00 0.00 O ATOM 394 CG2 THR A 25 4.304 -0.984 -8.246 1.00 0.00 C ATOM 0 H THR A 25 6.005 0.462 -4.975 1.00 0.00 H new ATOM 0 HA THR A 25 5.475 1.307 -7.605 1.00 0.00 H new ATOM 0 HB THR A 25 4.204 -1.004 -6.097 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.336 -1.342 -5.760 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.242 -2.069 -8.336 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.309 -0.553 -8.359 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.959 -0.593 -9.024 1.00 0.00 H new ATOM 402 N CYS A 26 2.929 1.392 -5.498 1.00 0.00 N ATOM 403 CA CYS A 26 1.580 1.933 -5.310 1.00 0.00 C ATOM 404 C CYS A 26 1.617 3.453 -5.399 1.00 0.00 C ATOM 405 O CYS A 26 0.676 4.092 -5.854 1.00 0.00 O ATOM 406 CB CYS A 26 1.048 1.504 -3.936 1.00 0.00 C ATOM 407 SG CYS A 26 -0.472 2.417 -3.502 1.00 0.00 S ATOM 0 H CYS A 26 3.327 0.945 -4.672 1.00 0.00 H new ATOM 0 HA CYS A 26 0.922 1.549 -6.090 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.843 0.433 -3.940 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.810 1.680 -3.177 1.00 0.00 H new ATOM 412 N ILE A 27 2.721 4.017 -4.957 1.00 0.00 N ATOM 413 CA ILE A 27 2.910 5.453 -4.961 1.00 0.00 C ATOM 414 C ILE A 27 2.963 5.970 -6.384 1.00 0.00 C ATOM 415 O ILE A 27 2.395 7.014 -6.707 1.00 0.00 O ATOM 416 CB ILE A 27 4.202 5.785 -4.203 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.123 5.164 -2.777 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.382 7.306 -4.133 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.713 6.202 -1.723 1.00 0.00 C ATOM 0 H ILE A 27 3.513 3.493 -4.585 1.00 0.00 H new ATOM 0 HA ILE A 27 2.071 5.940 -4.464 1.00 0.00 H new ATOM 0 HB ILE A 27 5.064 5.366 -4.722 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.405 4.344 -2.777 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.091 4.740 -2.511 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.300 7.539 -3.594 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.441 7.712 -5.143 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.533 7.749 -3.612 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.670 5.728 -0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.445 7.009 -1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.733 6.607 -1.973 1.00 0.00 H new ATOM 431 N GLU A 28 3.661 5.226 -7.227 1.00 0.00 N ATOM 432 CA GLU A 28 3.808 5.603 -8.618 1.00 0.00 C ATOM 433 C GLU A 28 2.460 5.554 -9.326 1.00 0.00 C ATOM 434 O GLU A 28 2.181 6.361 -10.214 1.00 0.00 O ATOM 435 CB GLU A 28 4.782 4.648 -9.310 1.00 0.00 C ATOM 436 CG GLU A 28 6.154 4.718 -8.628 1.00 0.00 C ATOM 437 CD GLU A 28 6.964 5.892 -9.171 1.00 0.00 C ATOM 438 OE1 GLU A 28 7.096 5.988 -10.379 1.00 0.00 O ATOM 439 OE2 GLU A 28 7.438 6.679 -8.367 1.00 0.00 O ATOM 0 H GLU A 28 4.133 4.359 -6.970 1.00 0.00 H new ATOM 0 HA GLU A 28 4.196 6.621 -8.666 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.397 3.629 -9.269 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.876 4.911 -10.364 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.026 4.825 -7.551 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.696 3.787 -8.794 1.00 0.00 H new ATOM 446 N SER A 29 1.633 4.598 -8.924 1.00 0.00 N ATOM 447 CA SER A 29 0.314 4.435 -9.521 1.00 0.00 C ATOM 448 C SER A 29 -0.568 5.629 -9.181 1.00 0.00 C ATOM 449 O SER A 29 -1.741 5.669 -9.552 1.00 0.00 O ATOM 450 CB SER A 29 -0.333 3.148 -9.006 1.00 0.00 C ATOM 451 OG SER A 29 0.293 2.030 -9.622 1.00 0.00 O ATOM 0 H SER A 29 1.851 3.925 -8.189 1.00 0.00 H new ATOM 0 HA SER A 29 0.422 4.374 -10.604 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.232 3.085 -7.923 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.400 3.150 -9.227 1.00 0.00 H new ATOM 0 HG SER A 29 -0.118 1.203 -9.293 1.00 0.00 H new ATOM 457 N ASN A 30 0.012 6.594 -8.472 1.00 0.00 N ATOM 458 CA ASN A 30 -0.711 7.798 -8.072 1.00 0.00 C ATOM 459 C ASN A 30 -1.612 7.510 -6.875 1.00 0.00 C ATOM 460 O ASN A 30 -2.506 8.296 -6.563 1.00 0.00 O ATOM 461 CB ASN A 30 -1.553 8.332 -9.248 1.00 0.00 C ATOM 462 CG ASN A 30 -1.796 9.833 -9.099 1.00 0.00 C ATOM 463 OD1 ASN A 30 -1.514 10.408 -8.047 1.00 0.00 O ATOM 464 ND2 ASN A 30 -2.304 10.505 -10.098 1.00 0.00 N ATOM 0 H ASN A 30 0.983 6.565 -8.162 1.00 0.00 H new ATOM 0 HA ASN A 30 0.018 8.556 -7.786 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.040 8.133 -10.189 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.507 7.806 -9.287 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.468 11.508 -10.007 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.537 10.027 -10.968 1.00 0.00 H new ATOM 471 N PHE A 31 -1.382 6.375 -6.201 1.00 0.00 N ATOM 472 CA PHE A 31 -2.190 6.008 -5.048 1.00 0.00 C ATOM 473 C PHE A 31 -1.499 6.446 -3.752 1.00 0.00 C ATOM 474 O PHE A 31 -0.535 7.212 -3.777 1.00 0.00 O ATOM 475 CB PHE A 31 -2.407 4.493 -5.055 1.00 0.00 C ATOM 476 CG PHE A 31 -3.601 4.124 -5.915 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.743 4.665 -7.200 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.564 3.233 -5.423 1.00 0.00 C ATOM 479 CE1 PHE A 31 -4.847 4.317 -7.989 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.666 2.886 -6.213 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.807 3.427 -7.494 1.00 0.00 C ATOM 0 H PHE A 31 -0.649 5.706 -6.437 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.155 6.512 -5.102 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.514 3.995 -5.432 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.564 4.139 -4.036 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -3.001 5.350 -7.582 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.456 2.814 -4.434 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.957 4.735 -8.979 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.408 2.200 -5.832 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.658 3.158 -8.103 1.00 0.00 H new ATOM 491 N ALA A 32 -2.016 5.965 -2.627 1.00 0.00 N ATOM 492 CA ALA A 32 -1.463 6.326 -1.320 1.00 0.00 C ATOM 493 C ALA A 32 -0.160 5.591 -1.029 1.00 0.00 C ATOM 494 O ALA A 32 0.838 6.197 -0.638 1.00 0.00 O ATOM 495 CB ALA A 32 -2.480 6.017 -0.220 1.00 0.00 C ATOM 0 H ALA A 32 -2.812 5.328 -2.590 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.248 7.394 -1.340 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.061 6.288 0.749 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.391 6.590 -0.395 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.714 4.952 -0.229 1.00 0.00 H new ATOM 501 N GLY A 33 -0.189 4.279 -1.209 1.00 0.00 N ATOM 502 CA GLY A 33 0.973 3.449 -0.953 1.00 0.00 C ATOM 503 C GLY A 33 0.552 2.000 -0.768 1.00 0.00 C ATOM 504 O GLY A 33 -0.617 1.663 -0.916 1.00 0.00 O ATOM 0 H GLY A 33 -1.009 3.767 -1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.676 3.528 -1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.492 3.801 -0.061 1.00 0.00 H new ATOM 508 N GLY A 34 1.509 1.142 -0.449 1.00 0.00 N ATOM 509 CA GLY A 34 1.223 -0.272 -0.260 1.00 0.00 C ATOM 510 C GLY A 34 2.109 -0.873 0.818 1.00 0.00 C ATOM 511 O GLY A 34 3.071 -0.252 1.270 1.00 0.00 O ATOM 0 H GLY A 34 2.487 1.399 -0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.176 -0.400 0.013 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.375 -0.805 -1.198 1.00 0.00 H new ATOM 515 N LYS A 35 1.763 -2.083 1.235 1.00 0.00 N ATOM 516 CA LYS A 35 2.513 -2.772 2.279 1.00 0.00 C ATOM 517 C LYS A 35 2.331 -4.282 2.170 1.00 0.00 C ATOM 518 O LYS A 35 1.596 -4.772 1.312 1.00 0.00 O ATOM 519 CB LYS A 35 2.010 -2.303 3.641 1.00 0.00 C ATOM 520 CG LYS A 35 0.484 -2.219 3.586 1.00 0.00 C ATOM 521 CD LYS A 35 -0.088 -2.142 4.996 1.00 0.00 C ATOM 522 CE LYS A 35 0.322 -0.818 5.649 1.00 0.00 C ATOM 523 NZ LYS A 35 -0.456 -0.618 6.904 1.00 0.00 N ATOM 0 H LYS A 35 0.969 -2.608 0.868 1.00 0.00 H new ATOM 0 HA LYS A 35 3.572 -2.541 2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.324 -2.996 4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.435 -1.330 3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.181 -1.342 3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.083 -3.091 3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.175 -2.221 4.963 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.274 -2.980 5.592 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.390 -0.824 5.868 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.142 0.009 4.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.177 0.281 7.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.472 -0.594 6.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.263 -1.401 7.561 1.00 0.00 H new ATOM 537 N CYS A 36 2.999 -5.010 3.063 1.00 0.00 N ATOM 538 CA CYS A 36 2.916 -6.469 3.091 1.00 0.00 C ATOM 539 C CYS A 36 2.014 -6.921 4.238 1.00 0.00 C ATOM 540 O CYS A 36 2.246 -6.578 5.398 1.00 0.00 O ATOM 541 CB CYS A 36 4.325 -7.052 3.268 1.00 0.00 C ATOM 542 SG CYS A 36 5.111 -7.228 1.645 1.00 0.00 S ATOM 0 H CYS A 36 3.606 -4.611 3.779 1.00 0.00 H new ATOM 0 HA CYS A 36 2.491 -6.826 2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.923 -6.400 3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.270 -8.021 3.765 1.00 0.00 H new ATOM 547 N VAL A 37 0.979 -7.693 3.903 1.00 0.00 N ATOM 548 CA VAL A 37 0.036 -8.194 4.906 1.00 0.00 C ATOM 549 C VAL A 37 -0.281 -9.664 4.652 1.00 0.00 C ATOM 550 O VAL A 37 -0.064 -10.175 3.553 1.00 0.00 O ATOM 551 CB VAL A 37 -1.257 -7.380 4.857 1.00 0.00 C ATOM 552 CG1 VAL A 37 -0.966 -5.931 5.250 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.827 -7.416 3.437 1.00 0.00 C ATOM 0 H VAL A 37 0.772 -7.985 2.948 1.00 0.00 H new ATOM 0 HA VAL A 37 0.493 -8.094 5.891 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.980 -7.806 5.553 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.889 -5.352 5.215 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.559 -5.903 6.261 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.243 -5.504 4.555 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.749 -6.836 3.400 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.102 -6.990 2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.036 -8.448 3.155 1.00 0.00 H new ATOM 563 N HIS A 38 -0.798 -10.341 5.678 1.00 0.00 N ATOM 564 CA HIS A 38 -1.151 -11.758 5.566 1.00 0.00 C ATOM 565 C HIS A 38 -2.666 -11.922 5.576 1.00 0.00 C ATOM 566 O HIS A 38 -3.394 -11.058 6.066 1.00 0.00 O ATOM 567 CB HIS A 38 -0.536 -12.552 6.728 1.00 0.00 C ATOM 568 CG HIS A 38 -0.536 -11.698 7.965 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.168 -10.569 8.300 1.00 0.00 N flip ATOM 570 CD2 HIS A 38 -1.356 -11.969 9.049 1.00 0.00 C flip ATOM 571 CE1 HIS A 38 -0.208 -10.144 9.572 1.00 0.00 C flip ATOM 572 NE2 HIS A 38 -1.128 -11.022 9.977 1.00 0.00 N flip ATOM 0 H HIS A 38 -0.982 -9.933 6.594 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.756 -12.142 4.626 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.106 -13.465 6.902 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.482 -12.854 6.480 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -2.052 -12.791 9.133 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.165 -9.288 10.114 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.601 -10.980 10.880 1.00 0.00 H new ATOM 580 N ILE A 39 -3.128 -13.038 5.023 1.00 0.00 N ATOM 581 CA ILE A 39 -4.558 -13.327 4.954 1.00 0.00 C ATOM 582 C ILE A 39 -4.918 -14.437 5.935 1.00 0.00 C ATOM 583 O ILE A 39 -4.329 -15.517 5.903 1.00 0.00 O ATOM 584 CB ILE A 39 -4.911 -13.776 3.538 1.00 0.00 C ATOM 585 CG1 ILE A 39 -4.404 -12.746 2.520 1.00 0.00 C ATOM 586 CG2 ILE A 39 -6.428 -13.932 3.412 1.00 0.00 C ATOM 587 CD1 ILE A 39 -4.912 -11.341 2.870 1.00 0.00 C ATOM 0 H ILE A 39 -2.533 -13.759 4.615 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.117 -12.427 5.212 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.434 -14.735 3.336 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.314 -12.750 2.503 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.739 -13.021 1.520 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.678 -14.253 2.401 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.778 -14.678 4.126 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.910 -12.977 3.620 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.541 -10.626 2.135 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.002 -11.336 2.863 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.555 -11.061 3.861 1.00 0.00 H new ATOM 599 N GLY A 40 -5.890 -14.170 6.804 1.00 0.00 N ATOM 600 CA GLY A 40 -6.319 -15.165 7.784 1.00 0.00 C ATOM 601 C GLY A 40 -5.121 -15.894 8.387 1.00 0.00 C ATOM 602 O GLY A 40 -4.519 -15.427 9.355 1.00 0.00 O ATOM 0 H GLY A 40 -6.391 -13.283 6.850 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.889 -14.678 8.576 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.985 -15.885 7.308 1.00 0.00 H new ATOM 606 N GLN A 41 -4.782 -17.047 7.808 1.00 0.00 N ATOM 607 CA GLN A 41 -3.653 -17.848 8.287 1.00 0.00 C ATOM 608 C GLN A 41 -2.872 -18.423 7.108 1.00 0.00 C ATOM 609 O GLN A 41 -2.367 -19.544 7.173 1.00 0.00 O ATOM 610 CB GLN A 41 -4.164 -18.993 9.166 1.00 0.00 C ATOM 611 CG GLN A 41 -5.105 -18.440 10.243 1.00 0.00 C ATOM 612 CD GLN A 41 -6.468 -18.123 9.635 1.00 0.00 C ATOM 613 OE1 GLN A 41 -6.954 -18.864 8.780 1.00 0.00 O ATOM 614 NE2 GLN A 41 -7.119 -17.063 10.031 1.00 0.00 N ATOM 0 H GLN A 41 -5.272 -17.447 7.008 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.994 -17.206 8.871 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.688 -19.727 8.554 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.324 -19.508 9.633 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.217 -19.167 11.047 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.677 -17.540 10.684 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -6.714 -16.451 10.739 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -8.033 -16.847 9.632 1.00 0.00 H new ATOM 623 N SER A 42 -2.780 -17.649 6.030 1.00 0.00 N ATOM 624 CA SER A 42 -2.061 -18.086 4.834 1.00 0.00 C ATOM 625 C SER A 42 -0.580 -17.743 4.933 1.00 0.00 C ATOM 626 O SER A 42 0.177 -17.980 3.993 1.00 0.00 O ATOM 627 CB SER A 42 -2.633 -17.403 3.604 1.00 0.00 C ATOM 628 OG SER A 42 -3.952 -17.877 3.369 1.00 0.00 O ATOM 0 H SER A 42 -3.192 -16.719 5.959 1.00 0.00 H new ATOM 0 HA SER A 42 -2.176 -19.167 4.753 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.644 -16.322 3.747 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.003 -17.604 2.737 1.00 0.00 H new ATOM 0 HG SER A 42 -4.322 -17.435 2.576 1.00 0.00 H new ATOM 634 N LEU A 43 -0.192 -17.168 6.067 1.00 0.00 N ATOM 635 CA LEU A 43 1.197 -16.771 6.309 1.00 0.00 C ATOM 636 C LEU A 43 1.875 -16.290 5.030 1.00 0.00 C ATOM 637 O LEU A 43 3.092 -16.403 4.880 1.00 0.00 O ATOM 638 CB LEU A 43 1.982 -17.943 6.917 1.00 0.00 C ATOM 639 CG LEU A 43 1.980 -19.172 5.972 1.00 0.00 C ATOM 640 CD1 LEU A 43 3.223 -20.032 6.244 1.00 0.00 C ATOM 641 CD2 LEU A 43 0.695 -20.025 6.172 1.00 0.00 C ATOM 0 H LEU A 43 -0.824 -16.964 6.841 1.00 0.00 H new ATOM 0 HA LEU A 43 1.189 -15.939 7.013 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.009 -17.633 7.113 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.544 -18.218 7.876 1.00 0.00 H new ATOM 0 HG LEU A 43 1.998 -18.817 4.942 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.220 -20.896 5.579 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.121 -19.440 6.067 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.211 -20.371 7.280 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.718 -20.881 5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.648 -20.376 7.203 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.183 -19.416 5.956 1.00 0.00 H new ATOM 653 N ASP A 44 1.075 -15.757 4.112 1.00 0.00 N ATOM 654 CA ASP A 44 1.584 -15.256 2.835 1.00 0.00 C ATOM 655 C ASP A 44 1.547 -13.734 2.807 1.00 0.00 C ATOM 656 O ASP A 44 0.484 -13.132 2.939 1.00 0.00 O ATOM 657 CB ASP A 44 0.738 -15.815 1.691 1.00 0.00 C ATOM 658 CG ASP A 44 1.422 -15.547 0.355 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.407 -14.827 0.350 1.00 0.00 O ATOM 660 OD2 ASP A 44 0.952 -16.066 -0.645 1.00 0.00 O ATOM 0 H ASP A 44 0.066 -15.660 4.227 1.00 0.00 H new ATOM 0 HA ASP A 44 2.618 -15.581 2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.593 -16.887 1.826 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.250 -15.356 1.701 1.00 0.00 H new ATOM 665 N PHE A 45 2.710 -13.113 2.629 1.00 0.00 N ATOM 666 CA PHE A 45 2.789 -11.659 2.585 1.00 0.00 C ATOM 667 C PHE A 45 2.587 -11.178 1.156 1.00 0.00 C ATOM 668 O PHE A 45 3.373 -11.497 0.263 1.00 0.00 O ATOM 669 CB PHE A 45 4.156 -11.203 3.092 1.00 0.00 C ATOM 670 CG PHE A 45 4.246 -11.428 4.582 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.674 -10.505 5.466 1.00 0.00 C ATOM 672 CD2 PHE A 45 4.903 -12.560 5.081 1.00 0.00 C ATOM 673 CE1 PHE A 45 3.759 -10.713 6.847 1.00 0.00 C ATOM 674 CE2 PHE A 45 4.988 -12.768 6.463 1.00 0.00 C ATOM 675 CZ PHE A 45 4.417 -11.844 7.346 1.00 0.00 C ATOM 0 H PHE A 45 3.604 -13.591 2.514 1.00 0.00 H new ATOM 0 HA PHE A 45 2.010 -11.237 3.220 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.946 -11.755 2.583 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.306 -10.148 2.864 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.167 -9.632 5.082 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.344 -13.272 4.400 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.317 -10.001 7.528 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.494 -13.641 6.848 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.484 -12.003 8.412 1.00 0.00 H new ATOM 685 N VAL A 46 1.522 -10.406 0.950 1.00 0.00 N ATOM 686 CA VAL A 46 1.193 -9.880 -0.371 1.00 0.00 C ATOM 687 C VAL A 46 1.303 -8.366 -0.374 1.00 0.00 C ATOM 688 O VAL A 46 0.958 -7.704 0.608 1.00 0.00 O ATOM 689 CB VAL A 46 -0.229 -10.291 -0.753 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.310 -11.816 -0.847 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.212 -9.793 0.308 1.00 0.00 C ATOM 0 H VAL A 46 0.870 -10.131 1.685 1.00 0.00 H new ATOM 0 HA VAL A 46 1.896 -10.289 -1.097 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.485 -9.851 -1.717 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.324 -12.110 -1.119 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.387 -12.171 -1.606 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.052 -12.254 0.117 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.225 -10.088 0.033 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.957 -10.229 1.274 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.156 -8.707 0.375 1.00 0.00 H new ATOM 701 N CYS A 47 1.784 -7.822 -1.485 1.00 0.00 N ATOM 702 CA CYS A 47 1.934 -6.378 -1.616 1.00 0.00 C ATOM 703 C CYS A 47 0.702 -5.801 -2.282 1.00 0.00 C ATOM 704 O CYS A 47 0.379 -6.160 -3.416 1.00 0.00 O ATOM 705 CB CYS A 47 3.166 -6.047 -2.463 1.00 0.00 C ATOM 706 SG CYS A 47 3.170 -4.276 -2.837 1.00 0.00 S ATOM 0 H CYS A 47 2.075 -8.355 -2.304 1.00 0.00 H new ATOM 0 HA CYS A 47 2.057 -5.945 -0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.075 -6.320 -1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.154 -6.626 -3.386 1.00 0.00 H new ATOM 711 N VAL A 48 0.004 -4.911 -1.576 1.00 0.00 N ATOM 712 CA VAL A 48 -1.208 -4.300 -2.120 1.00 0.00 C ATOM 713 C VAL A 48 -1.113 -2.782 -2.053 1.00 0.00 C ATOM 714 O VAL A 48 -0.425 -2.239 -1.197 1.00 0.00 O ATOM 715 CB VAL A 48 -2.430 -4.801 -1.338 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.488 -4.133 0.039 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.710 -4.477 -2.114 1.00 0.00 C ATOM 0 H VAL A 48 0.253 -4.600 -0.637 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.316 -4.586 -3.166 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.344 -5.880 -1.208 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.359 -4.497 0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.584 -4.373 0.598 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.562 -3.052 -0.084 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.575 -4.835 -1.555 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.788 -3.399 -2.253 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.679 -4.967 -3.087 1.00 0.00 H new ATOM 727 N CYS A 49 -1.808 -2.106 -2.967 1.00 0.00 N ATOM 728 CA CYS A 49 -1.798 -0.641 -3.015 1.00 0.00 C ATOM 729 C CYS A 49 -3.019 -0.115 -2.275 1.00 0.00 C ATOM 730 O CYS A 49 -3.954 -0.870 -2.008 1.00 0.00 O ATOM 731 CB CYS A 49 -1.827 -0.163 -4.476 1.00 0.00 C ATOM 732 SG CYS A 49 -2.012 1.616 -4.557 1.00 0.00 S ATOM 0 H CYS A 49 -2.385 -2.547 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.890 -0.265 -2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.907 -0.461 -4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.650 -0.644 -5.005 1.00 0.00 H new ATOM 737 N PHE A 50 -3.006 1.172 -1.918 1.00 0.00 N ATOM 738 CA PHE A 50 -4.126 1.766 -1.176 1.00 0.00 C ATOM 739 C PHE A 50 -4.594 3.067 -1.847 1.00 0.00 C ATOM 740 O PHE A 50 -3.790 3.975 -2.055 1.00 0.00 O ATOM 741 CB PHE A 50 -3.679 2.064 0.269 1.00 0.00 C ATOM 742 CG PHE A 50 -3.866 0.827 1.118 1.00 0.00 C ATOM 743 CD1 PHE A 50 -5.160 0.417 1.457 1.00 0.00 C ATOM 744 CD2 PHE A 50 -2.757 0.089 1.545 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.344 -0.733 2.233 1.00 0.00 C ATOM 746 CE2 PHE A 50 -2.941 -1.061 2.318 1.00 0.00 C ATOM 747 CZ PHE A 50 -4.234 -1.474 2.663 1.00 0.00 C ATOM 0 H PHE A 50 -2.244 1.817 -2.126 1.00 0.00 H new ATOM 0 HA PHE A 50 -4.957 1.060 -1.171 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.634 2.372 0.282 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -4.260 2.890 0.678 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.014 0.986 1.121 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.760 0.407 1.278 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.341 -1.050 2.501 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -2.086 -1.631 2.649 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.376 -2.363 3.260 1.00 0.00 H new ATOM 757 N PRO A 51 -5.864 3.193 -2.178 1.00 0.00 N ATOM 758 CA PRO A 51 -6.387 4.426 -2.826 1.00 0.00 C ATOM 759 C PRO A 51 -6.506 5.589 -1.842 1.00 0.00 C ATOM 760 O PRO A 51 -6.546 5.390 -0.629 1.00 0.00 O ATOM 761 CB PRO A 51 -7.750 3.989 -3.371 1.00 0.00 C ATOM 762 CG PRO A 51 -8.209 2.922 -2.437 1.00 0.00 C ATOM 763 CD PRO A 51 -6.941 2.196 -1.971 1.00 0.00 C ATOM 0 HA PRO A 51 -5.724 4.805 -3.604 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.452 4.822 -3.395 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -7.666 3.613 -4.391 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.748 3.349 -1.591 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.892 2.234 -2.935 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.013 1.897 -0.925 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -6.764 1.290 -2.550 1.00 0.00 H new ATOM 771 N LYS A 52 -6.556 6.802 -2.382 1.00 0.00 N ATOM 772 CA LYS A 52 -6.665 8.005 -1.561 1.00 0.00 C ATOM 773 C LYS A 52 -7.974 8.005 -0.775 1.00 0.00 C ATOM 774 O LYS A 52 -8.064 8.603 0.298 1.00 0.00 O ATOM 775 CB LYS A 52 -6.598 9.250 -2.446 1.00 0.00 C ATOM 776 CG LYS A 52 -5.191 9.387 -3.033 1.00 0.00 C ATOM 777 CD LYS A 52 -5.129 10.619 -3.937 1.00 0.00 C ATOM 778 CE LYS A 52 -3.722 10.756 -4.523 1.00 0.00 C ATOM 779 NZ LYS A 52 -3.670 11.942 -5.423 1.00 0.00 N ATOM 0 H LYS A 52 -6.523 6.979 -3.386 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.833 8.016 -0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -7.332 9.178 -3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.848 10.137 -1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -4.458 9.475 -2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.935 8.493 -3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.861 10.531 -4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -5.386 11.513 -3.368 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.992 10.863 -3.721 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.458 9.855 -5.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.714 12.034 -5.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.356 11.822 -6.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.904 12.799 -4.882 1.00 0.00 H new ATOM 793 N TYR A 53 -8.991 7.343 -1.324 1.00 0.00 N ATOM 794 CA TYR A 53 -10.307 7.276 -0.682 1.00 0.00 C ATOM 795 C TYR A 53 -10.557 5.885 -0.108 1.00 0.00 C ATOM 796 O TYR A 53 -11.660 5.349 -0.211 1.00 0.00 O ATOM 797 CB TYR A 53 -11.394 7.603 -1.707 1.00 0.00 C ATOM 798 CG TYR A 53 -11.202 9.011 -2.217 1.00 0.00 C ATOM 799 CD1 TYR A 53 -11.687 10.096 -1.478 1.00 0.00 C ATOM 800 CD2 TYR A 53 -10.538 9.232 -3.430 1.00 0.00 C ATOM 801 CE1 TYR A 53 -11.510 11.402 -1.952 1.00 0.00 C ATOM 802 CE2 TYR A 53 -10.361 10.538 -3.904 1.00 0.00 C ATOM 803 CZ TYR A 53 -10.846 11.622 -3.164 1.00 0.00 C ATOM 804 OH TYR A 53 -10.672 12.910 -3.631 1.00 0.00 O ATOM 0 H TYR A 53 -8.931 6.845 -2.212 1.00 0.00 H new ATOM 0 HA TYR A 53 -10.333 8.001 0.131 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -11.351 6.896 -2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -12.379 7.501 -1.252 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -12.198 9.926 -0.542 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -10.162 8.395 -4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -11.886 12.239 -1.382 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -9.850 10.708 -4.840 1.00 0.00 H new ATOM 0 HH TYR A 53 -10.191 12.886 -4.485 1.00 0.00 H new ATOM 814 N TYR A 54 -9.524 5.308 0.498 1.00 0.00 N ATOM 815 CA TYR A 54 -9.636 3.982 1.092 1.00 0.00 C ATOM 816 C TYR A 54 -10.611 4.009 2.264 1.00 0.00 C ATOM 817 O TYR A 54 -10.555 4.902 3.109 1.00 0.00 O ATOM 818 CB TYR A 54 -8.261 3.508 1.574 1.00 0.00 C ATOM 819 CG TYR A 54 -7.833 4.325 2.774 1.00 0.00 C ATOM 820 CD1 TYR A 54 -7.186 5.554 2.595 1.00 0.00 C ATOM 821 CD2 TYR A 54 -8.089 3.851 4.066 1.00 0.00 C ATOM 822 CE1 TYR A 54 -6.796 6.309 3.707 1.00 0.00 C ATOM 823 CE2 TYR A 54 -7.699 4.606 5.178 1.00 0.00 C ATOM 824 CZ TYR A 54 -7.051 5.835 4.999 1.00 0.00 C ATOM 825 OH TYR A 54 -6.668 6.580 6.095 1.00 0.00 O ATOM 0 H TYR A 54 -8.603 5.737 0.590 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.010 3.291 0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.301 2.451 1.837 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.529 3.609 0.773 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.988 5.919 1.598 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.587 2.903 4.205 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -6.298 7.257 3.568 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.898 4.241 6.175 1.00 0.00 H new ATOM 0 HH TYR A 54 -6.921 6.108 6.916 1.00 0.00 H new ATOM 835 N ILE A 55 -11.503 3.025 2.304 1.00 0.00 N ATOM 836 CA ILE A 55 -12.495 2.938 3.373 1.00 0.00 C ATOM 837 C ILE A 55 -12.868 1.477 3.625 1.00 0.00 C ATOM 838 O ILE A 55 -13.201 1.158 4.754 1.00 0.00 O ATOM 839 CB ILE A 55 -13.749 3.738 2.979 1.00 0.00 C ATOM 840 CG1 ILE A 55 -14.022 3.547 1.478 1.00 0.00 C ATOM 841 CG2 ILE A 55 -13.533 5.229 3.268 1.00 0.00 C ATOM 842 CD1 ILE A 55 -15.478 3.903 1.167 1.00 0.00 C ATOM 843 OXT ILE A 55 -12.816 0.702 2.683 1.00 0.00 O ATOM 0 H ILE A 55 -11.561 2.278 1.612 1.00 0.00 H new ATOM 0 HA ILE A 55 -12.073 3.356 4.287 1.00 0.00 H new ATOM 0 HB ILE A 55 -14.599 3.380 3.560 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.351 4.177 0.894 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -13.821 2.515 1.191 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -14.426 5.787 2.986 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -13.338 5.369 4.331 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -12.681 5.592 2.692 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -15.667 3.766 0.102 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -16.141 3.255 1.739 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -15.664 4.942 1.438 1.00 0.00 H new TER 855 ILE A 55