USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 LEU N :NH3+ 155:sc= 0.00832 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0232) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0256 X(o=-0.026,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0208) USER MOD Single : A 24 MET CE :methyl -174:sc= -0.023 (180deg=-0.0743) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.35) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 150:sc= -0.237 USER MOD Single : A 46 SER OG : rot -24:sc= 1.69 USER MOD Single : A 50 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00138) USER MOD Single : A 51 TYR OH : rot -127:sc= 0.54 USER MOD Single : A 55 ASN : amide:sc= 0.0868 K(o=0.087,f=-5.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.394 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.39 K(o=-2.4,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.170 14.057 -5.848 1.00 0.00 N ATOM 2 CA LEU A 1 3.180 13.611 -4.883 1.00 0.00 C ATOM 3 C LEU A 1 2.229 12.618 -5.556 1.00 0.00 C ATOM 4 O LEU A 1 1.026 12.860 -5.631 1.00 0.00 O ATOM 5 CB LEU A 1 2.470 14.810 -4.250 1.00 0.00 C ATOM 6 CG LEU A 1 3.233 15.528 -3.134 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.752 16.972 -2.984 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.138 14.752 -1.819 1.00 0.00 C ATOM 0 H1 LEU A 1 4.531 14.991 -5.568 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.956 13.377 -5.878 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.732 14.122 -6.789 1.00 0.00 H new ATOM 0 HA LEU A 1 3.662 13.084 -4.059 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.249 15.533 -5.036 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.514 14.472 -3.850 1.00 0.00 H new ATOM 0 HG LEU A 1 4.287 15.567 -3.409 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.310 17.460 -2.185 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.914 17.508 -3.919 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.689 16.978 -2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.688 15.283 -1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.092 14.661 -1.525 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.566 13.758 -1.951 1.00 0.00 H new ATOM 20 N LYS A 2 2.806 11.523 -6.028 1.00 0.00 N ATOM 21 CA LYS A 2 2.025 10.493 -6.692 1.00 0.00 C ATOM 22 C LYS A 2 2.378 9.128 -6.098 1.00 0.00 C ATOM 23 O LYS A 2 3.520 8.895 -5.705 1.00 0.00 O ATOM 24 CB LYS A 2 2.214 10.571 -8.208 1.00 0.00 C ATOM 25 CG LYS A 2 3.626 10.139 -8.607 1.00 0.00 C ATOM 26 CD LYS A 2 3.879 10.398 -10.094 1.00 0.00 C ATOM 27 CE LYS A 2 4.345 11.836 -10.328 1.00 0.00 C ATOM 28 NZ LYS A 2 5.793 11.964 -10.048 1.00 0.00 N ATOM 0 H LYS A 2 3.805 11.326 -5.964 1.00 0.00 H new ATOM 0 HA LYS A 2 0.961 10.651 -6.518 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.481 9.933 -8.703 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.032 11.590 -8.549 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.359 10.682 -8.010 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.761 9.079 -8.391 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.632 9.703 -10.465 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.966 10.211 -10.660 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.141 12.128 -11.358 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.783 12.515 -9.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.093 12.946 -10.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.979 11.706 -9.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.326 11.330 -10.677 1.00 0.00 H new ATOM 42 N CYS A 3 1.377 8.262 -6.051 1.00 0.00 N ATOM 43 CA CYS A 3 1.568 6.926 -5.511 1.00 0.00 C ATOM 44 C CYS A 3 0.790 5.940 -6.384 1.00 0.00 C ATOM 45 O CYS A 3 0.129 6.340 -7.342 1.00 0.00 O ATOM 46 CB CYS A 3 1.146 6.844 -4.043 1.00 0.00 C ATOM 47 SG CYS A 3 2.476 7.210 -2.840 1.00 0.00 S ATOM 0 H CYS A 3 0.431 8.459 -6.378 1.00 0.00 H new ATOM 0 HA CYS A 3 2.627 6.671 -5.531 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.323 7.540 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.762 5.843 -3.845 1.00 0.00 H new ATOM 52 N LYS A 4 0.894 4.669 -6.023 1.00 0.00 N ATOM 53 CA LYS A 4 0.209 3.622 -6.762 1.00 0.00 C ATOM 54 C LYS A 4 -1.148 3.350 -6.110 1.00 0.00 C ATOM 55 O LYS A 4 -1.331 3.598 -4.920 1.00 0.00 O ATOM 56 CB LYS A 4 1.096 2.381 -6.879 1.00 0.00 C ATOM 57 CG LYS A 4 2.386 2.698 -7.637 1.00 0.00 C ATOM 58 CD LYS A 4 3.179 1.422 -7.928 1.00 0.00 C ATOM 59 CE LYS A 4 4.491 1.744 -8.647 1.00 0.00 C ATOM 60 NZ LYS A 4 5.217 0.498 -8.982 1.00 0.00 N ATOM 0 H LYS A 4 1.443 4.341 -5.228 1.00 0.00 H new ATOM 0 HA LYS A 4 0.013 3.942 -7.785 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.337 2.007 -5.884 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.553 1.589 -7.394 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.147 3.203 -8.573 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.997 3.384 -7.051 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.390 0.900 -6.995 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.580 0.749 -8.541 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.285 2.308 -9.557 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.114 2.376 -8.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.105 0.734 -9.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.430 -0.025 -8.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.627 -0.091 -9.604 1.00 0.00 H new ATOM 74 N LYS A 5 -2.066 2.842 -6.920 1.00 0.00 N ATOM 75 CA LYS A 5 -3.401 2.532 -6.438 1.00 0.00 C ATOM 76 C LYS A 5 -3.464 1.058 -6.034 1.00 0.00 C ATOM 77 O LYS A 5 -2.440 0.377 -5.996 1.00 0.00 O ATOM 78 CB LYS A 5 -4.452 2.931 -7.476 1.00 0.00 C ATOM 79 CG LYS A 5 -4.455 4.445 -7.698 1.00 0.00 C ATOM 80 CD LYS A 5 -5.885 4.984 -7.776 1.00 0.00 C ATOM 81 CE LYS A 5 -6.491 4.734 -9.158 1.00 0.00 C ATOM 82 NZ LYS A 5 -7.946 5.004 -9.143 1.00 0.00 N ATOM 0 H LYS A 5 -1.911 2.637 -7.907 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.629 3.117 -5.547 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.249 2.422 -8.418 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.438 2.606 -7.144 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.921 4.937 -6.885 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.922 4.682 -8.619 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.500 4.506 -7.014 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.887 6.053 -7.562 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.004 5.372 -9.896 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.310 3.702 -9.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.341 4.829 -10.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.408 4.377 -8.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.112 5.995 -8.876 1.00 0.00 H new ATOM 96 N LEU A 6 -4.676 0.608 -5.743 1.00 0.00 N ATOM 97 CA LEU A 6 -4.886 -0.773 -5.344 1.00 0.00 C ATOM 98 C LEU A 6 -4.195 -1.700 -6.347 1.00 0.00 C ATOM 99 O LEU A 6 -3.573 -2.687 -5.959 1.00 0.00 O ATOM 100 CB LEU A 6 -6.379 -1.059 -5.169 1.00 0.00 C ATOM 101 CG LEU A 6 -6.995 -0.616 -3.841 1.00 0.00 C ATOM 102 CD1 LEU A 6 -7.274 0.889 -3.841 1.00 0.00 C ATOM 103 CD2 LEU A 6 -8.249 -1.431 -3.519 1.00 0.00 C ATOM 0 H LEU A 6 -5.523 1.176 -5.776 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.433 -0.962 -4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.920 -0.570 -5.979 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.539 -2.131 -5.281 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.273 -0.810 -3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.712 1.178 -2.885 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.341 1.432 -3.992 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.968 1.130 -4.646 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.667 -1.096 -2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.986 -1.292 -4.310 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.988 -2.487 -3.448 1.00 0.00 H new ATOM 115 N VAL A 7 -4.329 -1.349 -7.618 1.00 0.00 N ATOM 116 CA VAL A 7 -3.726 -2.137 -8.679 1.00 0.00 C ATOM 117 C VAL A 7 -2.422 -1.472 -9.124 1.00 0.00 C ATOM 118 O VAL A 7 -2.383 -0.264 -9.352 1.00 0.00 O ATOM 119 CB VAL A 7 -4.724 -2.322 -9.824 1.00 0.00 C ATOM 120 CG1 VAL A 7 -4.152 -3.242 -10.905 1.00 0.00 C ATOM 121 CG2 VAL A 7 -6.062 -2.851 -9.305 1.00 0.00 C ATOM 0 H VAL A 7 -4.846 -0.530 -7.936 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.475 -3.135 -8.319 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.903 -1.346 -10.275 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.881 -3.357 -11.707 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.236 -2.807 -11.306 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.931 -4.218 -10.473 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.753 -2.973 -10.139 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.908 -3.813 -8.817 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.480 -2.144 -8.589 1.00 0.00 H new ATOM 131 N PRO A 8 -1.358 -2.312 -9.238 1.00 0.00 N ATOM 132 CA PRO A 8 -0.056 -1.818 -9.651 1.00 0.00 C ATOM 133 C PRO A 8 -0.031 -1.528 -11.153 1.00 0.00 C ATOM 134 O PRO A 8 0.804 -2.064 -11.879 1.00 0.00 O ATOM 135 CB PRO A 8 0.925 -2.903 -9.240 1.00 0.00 C ATOM 136 CG PRO A 8 0.095 -4.160 -9.035 1.00 0.00 C ATOM 137 CD PRO A 8 -1.367 -3.748 -8.976 1.00 0.00 C ATOM 0 HA PRO A 8 0.201 -0.868 -9.182 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.682 -3.056 -10.009 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.450 -2.628 -8.325 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.261 -4.864 -9.850 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.387 -4.664 -8.114 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.959 -4.282 -9.719 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.802 -3.970 -8.002 1.00 0.00 H new ATOM 145 N LEU A 9 -0.957 -0.679 -11.575 1.00 0.00 N ATOM 146 CA LEU A 9 -1.052 -0.311 -12.977 1.00 0.00 C ATOM 147 C LEU A 9 -1.447 1.163 -13.088 1.00 0.00 C ATOM 148 O LEU A 9 -0.853 1.912 -13.863 1.00 0.00 O ATOM 149 CB LEU A 9 -2.000 -1.258 -13.717 1.00 0.00 C ATOM 150 CG LEU A 9 -1.398 -2.589 -14.171 1.00 0.00 C ATOM 151 CD1 LEU A 9 -2.478 -3.666 -14.294 1.00 0.00 C ATOM 152 CD2 LEU A 9 -0.608 -2.419 -15.470 1.00 0.00 C ATOM 0 H LEU A 9 -1.648 -0.236 -10.970 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.083 -0.420 -13.465 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.850 -1.469 -13.069 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.388 -0.740 -14.594 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.695 -2.923 -13.408 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.023 -4.602 -14.618 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.958 -3.812 -13.326 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.223 -3.352 -15.025 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.191 -3.380 -15.771 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.270 -2.050 -16.253 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.201 -1.705 -15.313 1.00 0.00 H new ATOM 164 N PHE A 10 -2.445 1.536 -12.301 1.00 0.00 N ATOM 165 CA PHE A 10 -2.926 2.907 -12.300 1.00 0.00 C ATOM 166 C PHE A 10 -2.379 3.679 -11.098 1.00 0.00 C ATOM 167 O PHE A 10 -2.379 3.172 -9.977 1.00 0.00 O ATOM 168 CB PHE A 10 -4.451 2.847 -12.202 1.00 0.00 C ATOM 169 CG PHE A 10 -5.145 2.477 -13.515 1.00 0.00 C ATOM 170 CD1 PHE A 10 -5.368 1.170 -13.821 1.00 0.00 C ATOM 171 CD2 PHE A 10 -5.539 3.454 -14.375 1.00 0.00 C ATOM 172 CE1 PHE A 10 -6.012 0.827 -15.039 1.00 0.00 C ATOM 173 CE2 PHE A 10 -6.183 3.110 -15.593 1.00 0.00 C ATOM 174 CZ PHE A 10 -6.406 1.804 -15.899 1.00 0.00 C ATOM 0 H PHE A 10 -2.934 0.912 -11.659 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.597 3.417 -13.205 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.727 2.119 -11.439 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.822 3.816 -11.867 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.055 0.394 -13.138 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.362 4.491 -14.132 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.189 -0.210 -15.283 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.496 3.886 -16.276 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.896 1.543 -16.825 1.00 0.00 H new ATOM 184 N SER A 11 -1.927 4.894 -11.371 1.00 0.00 N ATOM 185 CA SER A 11 -1.379 5.741 -10.325 1.00 0.00 C ATOM 186 C SER A 11 -2.257 6.980 -10.141 1.00 0.00 C ATOM 187 O SER A 11 -2.859 7.466 -11.098 1.00 0.00 O ATOM 188 CB SER A 11 0.059 6.154 -10.647 1.00 0.00 C ATOM 189 OG SER A 11 0.244 6.403 -12.038 1.00 0.00 O ATOM 0 H SER A 11 -1.929 5.312 -12.301 1.00 0.00 H new ATOM 0 HA SER A 11 -1.366 5.171 -9.396 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.314 7.050 -10.081 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.743 5.368 -10.325 1.00 0.00 H new ATOM 0 HG SER A 11 1.174 6.666 -12.203 1.00 0.00 H new ATOM 195 N LYS A 12 -2.303 7.456 -8.906 1.00 0.00 N ATOM 196 CA LYS A 12 -3.098 8.629 -8.584 1.00 0.00 C ATOM 197 C LYS A 12 -2.253 9.603 -7.761 1.00 0.00 C ATOM 198 O LYS A 12 -1.446 9.183 -6.933 1.00 0.00 O ATOM 199 CB LYS A 12 -4.405 8.220 -7.901 1.00 0.00 C ATOM 200 CG LYS A 12 -5.130 9.440 -7.329 1.00 0.00 C ATOM 201 CD LYS A 12 -6.564 9.087 -6.929 1.00 0.00 C ATOM 202 CE LYS A 12 -7.569 9.643 -7.940 1.00 0.00 C ATOM 203 NZ LYS A 12 -7.386 9.000 -9.260 1.00 0.00 N ATOM 0 H LYS A 12 -1.802 7.050 -8.115 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.391 9.152 -9.495 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.050 7.712 -8.618 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.195 7.509 -7.102 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.588 9.816 -6.461 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.141 10.241 -8.069 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.671 8.004 -6.863 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.779 9.489 -5.939 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.585 9.472 -7.583 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.441 10.721 -8.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.098 9.364 -9.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.434 9.213 -9.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.497 7.971 -9.163 1.00 0.00 H new ATOM 217 N THR A 13 -2.466 10.885 -8.018 1.00 0.00 N ATOM 218 CA THR A 13 -1.734 11.922 -7.312 1.00 0.00 C ATOM 219 C THR A 13 -2.547 12.433 -6.121 1.00 0.00 C ATOM 220 O THR A 13 -3.699 12.835 -6.279 1.00 0.00 O ATOM 221 CB THR A 13 -1.376 13.017 -8.318 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.560 12.353 -9.279 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.456 14.084 -7.721 1.00 0.00 C ATOM 0 H THR A 13 -3.136 11.229 -8.706 1.00 0.00 H new ATOM 0 HA THR A 13 -0.807 11.533 -6.890 1.00 0.00 H new ATOM 0 HB THR A 13 -2.289 13.488 -8.681 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.284 12.990 -9.970 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.233 14.837 -8.477 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.950 14.557 -6.872 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.472 13.619 -7.387 1.00 0.00 H new ATOM 231 N CYS A 14 -1.916 12.401 -4.957 1.00 0.00 N ATOM 232 CA CYS A 14 -2.567 12.855 -3.740 1.00 0.00 C ATOM 233 C CYS A 14 -2.946 14.327 -3.919 1.00 0.00 C ATOM 234 O CYS A 14 -2.074 15.188 -4.024 1.00 0.00 O ATOM 235 CB CYS A 14 -1.682 12.639 -2.511 1.00 0.00 C ATOM 236 SG CYS A 14 -1.155 10.908 -2.239 1.00 0.00 S ATOM 0 H CYS A 14 -0.960 12.068 -4.831 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.468 12.267 -3.565 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.794 13.264 -2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.221 12.983 -1.628 1.00 0.00 H new ATOM 241 N PRO A 15 -4.283 14.576 -3.949 1.00 0.00 N ATOM 242 CA PRO A 15 -4.788 15.928 -4.114 1.00 0.00 C ATOM 243 C PRO A 15 -4.632 16.733 -2.822 1.00 0.00 C ATOM 244 O PRO A 15 -4.131 16.219 -1.823 1.00 0.00 O ATOM 245 CB PRO A 15 -6.239 15.758 -4.535 1.00 0.00 C ATOM 246 CG PRO A 15 -6.623 14.341 -4.142 1.00 0.00 C ATOM 247 CD PRO A 15 -5.345 13.581 -3.828 1.00 0.00 C ATOM 0 HA PRO A 15 -4.234 16.495 -4.862 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.878 16.488 -4.038 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.355 15.911 -5.608 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.284 14.351 -3.275 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.167 13.855 -4.952 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.375 13.153 -2.826 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.195 12.755 -4.523 1.00 0.00 H new ATOM 255 N ALA A 16 -5.071 17.982 -2.883 1.00 0.00 N ATOM 256 CA ALA A 16 -4.986 18.863 -1.731 1.00 0.00 C ATOM 257 C ALA A 16 -5.660 18.193 -0.532 1.00 0.00 C ATOM 258 O ALA A 16 -6.740 17.619 -0.663 1.00 0.00 O ATOM 259 CB ALA A 16 -5.615 20.215 -2.074 1.00 0.00 C ATOM 0 H ALA A 16 -5.487 18.405 -3.713 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.945 19.047 -1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.551 20.876 -1.210 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.082 20.662 -2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.661 20.071 -2.344 1.00 0.00 H new ATOM 265 N GLY A 17 -4.995 18.289 0.610 1.00 0.00 N ATOM 266 CA GLY A 17 -5.517 17.700 1.831 1.00 0.00 C ATOM 267 C GLY A 17 -4.702 16.470 2.239 1.00 0.00 C ATOM 268 O GLY A 17 -4.453 16.251 3.423 1.00 0.00 O ATOM 0 H GLY A 17 -4.099 18.766 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.495 18.438 2.633 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.560 17.418 1.686 1.00 0.00 H new ATOM 272 N LYS A 18 -4.308 15.701 1.234 1.00 0.00 N ATOM 273 CA LYS A 18 -3.527 14.500 1.473 1.00 0.00 C ATOM 274 C LYS A 18 -2.113 14.700 0.923 1.00 0.00 C ATOM 275 O LYS A 18 -1.940 15.068 -0.238 1.00 0.00 O ATOM 276 CB LYS A 18 -4.241 13.274 0.902 1.00 0.00 C ATOM 277 CG LYS A 18 -5.667 13.166 1.448 1.00 0.00 C ATOM 278 CD LYS A 18 -6.489 12.161 0.639 1.00 0.00 C ATOM 279 CE LYS A 18 -7.935 12.111 1.135 1.00 0.00 C ATOM 280 NZ LYS A 18 -8.027 11.326 2.386 1.00 0.00 N ATOM 0 H LYS A 18 -4.515 15.887 0.253 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.431 14.314 2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.268 13.338 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.682 12.373 1.154 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.638 12.859 2.494 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.148 14.144 1.416 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.472 12.437 -0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.039 11.171 0.717 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.302 13.123 1.306 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.572 11.665 0.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.015 11.302 2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.696 10.356 2.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.434 11.768 3.118 1.00 0.00 H new ATOM 294 N ASN A 19 -1.137 14.448 1.783 1.00 0.00 N ATOM 295 CA ASN A 19 0.256 14.595 1.398 1.00 0.00 C ATOM 296 C ASN A 19 1.039 13.360 1.850 1.00 0.00 C ATOM 297 O ASN A 19 2.266 13.393 1.928 1.00 0.00 O ATOM 298 CB ASN A 19 0.885 15.822 2.063 1.00 0.00 C ATOM 299 CG ASN A 19 0.216 17.110 1.579 1.00 0.00 C ATOM 300 OD1 ASN A 19 0.665 17.763 0.652 1.00 0.00 O ATOM 301 ND2 ASN A 19 -0.881 17.437 2.258 1.00 0.00 N ATOM 0 H ASN A 19 -1.284 14.143 2.745 1.00 0.00 H new ATOM 0 HA ASN A 19 0.296 14.711 0.315 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.789 15.743 3.146 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.951 15.855 1.839 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.401 18.280 2.012 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.202 16.845 3.024 1.00 0.00 H new ATOM 308 N LEU A 20 0.297 12.300 2.135 1.00 0.00 N ATOM 309 CA LEU A 20 0.906 11.057 2.577 1.00 0.00 C ATOM 310 C LEU A 20 0.313 9.893 1.780 1.00 0.00 C ATOM 311 O LEU A 20 -0.706 10.050 1.110 1.00 0.00 O ATOM 312 CB LEU A 20 0.764 10.900 4.092 1.00 0.00 C ATOM 313 CG LEU A 20 1.534 11.910 4.946 1.00 0.00 C ATOM 314 CD1 LEU A 20 1.035 11.898 6.392 1.00 0.00 C ATOM 315 CD2 LEU A 20 3.042 11.666 4.858 1.00 0.00 C ATOM 0 H LEU A 20 -0.721 12.276 2.068 1.00 0.00 H new ATOM 0 HA LEU A 20 1.978 11.066 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.293 10.970 4.347 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.092 9.897 4.366 1.00 0.00 H new ATOM 0 HG LEU A 20 1.346 12.907 4.548 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.599 12.624 6.977 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.024 12.157 6.414 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.174 10.904 6.817 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.565 12.397 5.474 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.269 10.662 5.215 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.367 11.765 3.822 1.00 0.00 H new ATOM 327 N CYS A 21 0.978 8.751 1.879 1.00 0.00 N ATOM 328 CA CYS A 21 0.531 7.561 1.175 1.00 0.00 C ATOM 329 C CYS A 21 0.278 6.460 2.207 1.00 0.00 C ATOM 330 O CYS A 21 1.137 6.177 3.041 1.00 0.00 O ATOM 331 CB CYS A 21 1.535 7.124 0.107 1.00 0.00 C ATOM 332 SG CYS A 21 1.669 8.250 -1.328 1.00 0.00 S ATOM 0 H CYS A 21 1.823 8.625 2.436 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.394 7.777 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.518 7.029 0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.255 6.134 -0.251 1.00 0.00 H new ATOM 337 N TYR A 22 -0.904 5.868 2.117 1.00 0.00 N ATOM 338 CA TYR A 22 -1.280 4.804 3.032 1.00 0.00 C ATOM 339 C TYR A 22 -1.275 3.447 2.326 1.00 0.00 C ATOM 340 O TYR A 22 -1.643 3.350 1.156 1.00 0.00 O ATOM 341 CB TYR A 22 -2.705 5.124 3.487 1.00 0.00 C ATOM 342 CG TYR A 22 -3.793 4.503 2.609 1.00 0.00 C ATOM 343 CD1 TYR A 22 -3.971 3.135 2.594 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.597 5.312 1.830 1.00 0.00 C ATOM 345 CE1 TYR A 22 -4.995 2.550 1.767 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.621 4.727 1.004 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.769 3.376 1.013 1.00 0.00 C ATOM 348 OH TYR A 22 -6.736 2.824 0.232 1.00 0.00 O ATOM 0 H TYR A 22 -1.614 6.105 1.424 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.578 4.747 3.864 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.835 4.774 4.511 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.837 6.206 3.500 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.342 2.502 3.203 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.458 6.383 1.840 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.145 1.481 1.746 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.257 5.348 0.391 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.211 3.533 -0.250 1.00 0.00 H new ATOM 358 N LYS A 23 -0.855 2.432 3.067 1.00 0.00 N ATOM 359 CA LYS A 23 -0.798 1.084 2.527 1.00 0.00 C ATOM 360 C LYS A 23 -1.361 0.103 3.556 1.00 0.00 C ATOM 361 O LYS A 23 -0.932 0.092 4.709 1.00 0.00 O ATOM 362 CB LYS A 23 0.624 0.750 2.072 1.00 0.00 C ATOM 363 CG LYS A 23 0.655 -0.566 1.291 1.00 0.00 C ATOM 364 CD LYS A 23 2.092 -0.970 0.954 1.00 0.00 C ATOM 365 CE LYS A 23 2.710 -1.791 2.088 1.00 0.00 C ATOM 366 NZ LYS A 23 2.306 -3.211 1.981 1.00 0.00 N ATOM 0 H LYS A 23 -0.551 2.516 4.037 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.421 1.003 1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.009 1.557 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.280 0.678 2.940 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.180 -1.353 1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.078 -0.461 0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.104 -1.551 0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.693 -0.078 0.777 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.797 -1.712 2.051 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.394 -1.388 3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.692 -3.744 2.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.268 -3.278 1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.673 -3.610 1.094 1.00 0.00 H new ATOM 380 N MET A 24 -2.314 -0.698 3.102 1.00 0.00 N ATOM 381 CA MET A 24 -2.941 -1.681 3.969 1.00 0.00 C ATOM 382 C MET A 24 -2.449 -3.093 3.643 1.00 0.00 C ATOM 383 O MET A 24 -2.501 -3.522 2.492 1.00 0.00 O ATOM 384 CB MET A 24 -4.460 -1.618 3.798 1.00 0.00 C ATOM 385 CG MET A 24 -5.170 -2.381 4.918 1.00 0.00 C ATOM 386 SD MET A 24 -6.924 -2.448 4.595 1.00 0.00 S ATOM 387 CE MET A 24 -7.159 -4.216 4.522 1.00 0.00 C ATOM 0 H MET A 24 -2.667 -0.686 2.145 1.00 0.00 H new ATOM 0 HA MET A 24 -2.673 -1.452 5.000 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.787 -0.578 3.798 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.739 -2.040 2.832 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.767 -3.391 4.993 1.00 0.00 H new ATOM 0 HG3 MET A 24 -4.987 -1.892 5.875 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.184 -4.435 4.221 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.468 -4.645 3.796 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.969 -4.649 5.504 1.00 0.00 H new ATOM 397 N PHE A 25 -1.982 -3.776 4.678 1.00 0.00 N ATOM 398 CA PHE A 25 -1.481 -5.130 4.516 1.00 0.00 C ATOM 399 C PHE A 25 -1.839 -5.995 5.727 1.00 0.00 C ATOM 400 O PHE A 25 -2.314 -5.485 6.740 1.00 0.00 O ATOM 401 CB PHE A 25 0.042 -5.033 4.406 1.00 0.00 C ATOM 402 CG PHE A 25 0.705 -4.300 5.573 1.00 0.00 C ATOM 403 CD1 PHE A 25 0.664 -2.942 5.635 1.00 0.00 C ATOM 404 CD2 PHE A 25 1.336 -5.006 6.549 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.279 -2.262 6.719 1.00 0.00 C ATOM 406 CE2 PHE A 25 1.952 -4.326 7.633 1.00 0.00 C ATOM 407 CZ PHE A 25 1.911 -2.968 7.695 1.00 0.00 C ATOM 0 H PHE A 25 -1.940 -3.417 5.632 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.924 -5.588 3.632 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.456 -6.039 4.340 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.297 -4.522 3.478 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.164 -2.381 4.860 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.369 -6.084 6.500 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.245 -1.184 6.769 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.453 -4.887 8.408 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.380 -2.450 8.519 1.00 0.00 H new ATOM 417 N MET A 26 -1.596 -7.290 5.581 1.00 0.00 N ATOM 418 CA MET A 26 -1.887 -8.231 6.649 1.00 0.00 C ATOM 419 C MET A 26 -0.658 -8.454 7.533 1.00 0.00 C ATOM 420 O MET A 26 0.455 -8.597 7.029 1.00 0.00 O ATOM 421 CB MET A 26 -2.332 -9.565 6.048 1.00 0.00 C ATOM 422 CG MET A 26 -3.843 -9.581 5.807 1.00 0.00 C ATOM 423 SD MET A 26 -4.191 -9.252 4.087 1.00 0.00 S ATOM 424 CE MET A 26 -5.971 -9.132 4.148 1.00 0.00 C ATOM 0 H MET A 26 -1.201 -7.709 4.739 1.00 0.00 H new ATOM 0 HA MET A 26 -2.685 -7.816 7.265 1.00 0.00 H new ATOM 0 HB2 MET A 26 -1.808 -9.737 5.108 1.00 0.00 H new ATOM 0 HB3 MET A 26 -2.058 -10.379 6.719 1.00 0.00 H new ATOM 0 HG2 MET A 26 -4.255 -10.550 6.091 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.327 -8.833 6.434 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.356 -8.927 3.149 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.387 -10.072 4.512 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.258 -8.324 4.820 1.00 0.00 H new ATOM 434 N VAL A 27 -0.900 -8.475 8.835 1.00 0.00 N ATOM 435 CA VAL A 27 0.173 -8.678 9.793 1.00 0.00 C ATOM 436 C VAL A 27 0.724 -10.098 9.642 1.00 0.00 C ATOM 437 O VAL A 27 0.480 -10.956 10.488 1.00 0.00 O ATOM 438 CB VAL A 27 -0.325 -8.378 11.208 1.00 0.00 C ATOM 439 CG1 VAL A 27 0.733 -8.745 12.251 1.00 0.00 C ATOM 440 CG2 VAL A 27 -0.743 -6.913 11.343 1.00 0.00 C ATOM 0 H VAL A 27 -1.824 -8.355 9.249 1.00 0.00 H new ATOM 0 HA VAL A 27 0.994 -7.988 9.598 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.204 -8.995 11.391 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.354 -8.522 13.248 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.961 -9.808 12.179 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.639 -8.166 12.070 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.093 -6.727 12.358 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.111 -6.270 11.130 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.545 -6.697 10.637 1.00 0.00 H new ATOM 450 N ALA A 28 1.458 -10.301 8.557 1.00 0.00 N ATOM 451 CA ALA A 28 2.045 -11.601 8.284 1.00 0.00 C ATOM 452 C ALA A 28 3.050 -11.472 7.138 1.00 0.00 C ATOM 453 O ALA A 28 4.133 -12.052 7.188 1.00 0.00 O ATOM 454 CB ALA A 28 0.936 -12.609 7.976 1.00 0.00 C ATOM 0 H ALA A 28 1.659 -9.587 7.857 1.00 0.00 H new ATOM 0 HA ALA A 28 2.585 -11.968 9.157 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.377 -13.584 7.771 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.266 -12.686 8.833 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.373 -12.275 7.104 1.00 0.00 H new ATOM 460 N ALA A 29 2.655 -10.706 6.131 1.00 0.00 N ATOM 461 CA ALA A 29 3.507 -10.493 4.974 1.00 0.00 C ATOM 462 C ALA A 29 3.541 -9.000 4.639 1.00 0.00 C ATOM 463 O ALA A 29 2.618 -8.479 4.015 1.00 0.00 O ATOM 464 CB ALA A 29 3.002 -11.341 3.804 1.00 0.00 C ATOM 0 H ALA A 29 1.756 -10.225 6.093 1.00 0.00 H new ATOM 0 HA ALA A 29 4.529 -10.807 5.187 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.642 -11.181 2.936 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.025 -12.395 4.082 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.980 -11.052 3.560 1.00 0.00 H new ATOM 470 N PRO A 30 4.644 -8.338 5.080 1.00 0.00 N ATOM 471 CA PRO A 30 4.811 -6.915 4.834 1.00 0.00 C ATOM 472 C PRO A 30 5.193 -6.652 3.376 1.00 0.00 C ATOM 473 O PRO A 30 5.025 -5.540 2.878 1.00 0.00 O ATOM 474 CB PRO A 30 5.879 -6.469 5.818 1.00 0.00 C ATOM 475 CG PRO A 30 6.600 -7.734 6.254 1.00 0.00 C ATOM 476 CD PRO A 30 5.757 -8.923 5.822 1.00 0.00 C ATOM 0 HA PRO A 30 3.890 -6.351 4.983 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.570 -5.767 5.352 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.434 -5.959 6.672 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.591 -7.784 5.802 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.742 -7.739 7.335 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.331 -9.610 5.199 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.404 -9.492 6.682 1.00 0.00 H new ATOM 484 N HIS A 31 5.700 -7.694 2.733 1.00 0.00 N ATOM 485 CA HIS A 31 6.108 -7.590 1.343 1.00 0.00 C ATOM 486 C HIS A 31 4.941 -7.984 0.435 1.00 0.00 C ATOM 487 O HIS A 31 5.144 -8.331 -0.728 1.00 0.00 O ATOM 488 CB HIS A 31 7.368 -8.417 1.082 1.00 0.00 C ATOM 489 CG HIS A 31 7.976 -8.197 -0.282 1.00 0.00 C ATOM 490 ND1 HIS A 31 8.534 -6.990 -0.668 1.00 0.00 N ATOM 491 CD2 HIS A 31 8.109 -9.040 -1.346 1.00 0.00 C ATOM 492 CE1 HIS A 31 8.978 -7.113 -1.910 1.00 0.00 C ATOM 493 NE2 HIS A 31 8.714 -8.384 -2.328 1.00 0.00 N ATOM 0 H HIS A 31 5.837 -8.615 3.150 1.00 0.00 H new ATOM 0 HA HIS A 31 6.369 -6.557 1.114 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.111 -8.178 1.843 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.126 -9.474 1.194 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.778 -10.067 -1.383 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.464 -6.342 -2.490 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.944 -8.767 -3.245 1.00 0.00 H new ATOM 501 N VAL A 32 3.744 -7.918 1.000 1.00 0.00 N ATOM 502 CA VAL A 32 2.545 -8.264 0.257 1.00 0.00 C ATOM 503 C VAL A 32 1.475 -7.197 0.498 1.00 0.00 C ATOM 504 O VAL A 32 0.736 -7.265 1.478 1.00 0.00 O ATOM 505 CB VAL A 32 2.082 -9.672 0.636 1.00 0.00 C ATOM 506 CG1 VAL A 32 0.730 -9.995 -0.003 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.133 -10.716 0.255 1.00 0.00 C ATOM 0 H VAL A 32 3.579 -7.630 1.964 1.00 0.00 H new ATOM 0 HA VAL A 32 2.751 -8.282 -0.813 1.00 0.00 H new ATOM 0 HB VAL A 32 1.957 -9.704 1.718 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.424 -11.001 0.282 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.015 -9.278 0.341 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.817 -9.936 -1.088 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.779 -11.708 0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.305 -10.683 -0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.065 -10.502 0.779 1.00 0.00 H new ATOM 517 N PRO A 33 1.426 -6.211 -0.437 1.00 0.00 N ATOM 518 CA PRO A 33 0.458 -5.131 -0.336 1.00 0.00 C ATOM 519 C PRO A 33 -0.943 -5.612 -0.719 1.00 0.00 C ATOM 520 O PRO A 33 -1.091 -6.491 -1.566 1.00 0.00 O ATOM 521 CB PRO A 33 0.985 -4.043 -1.257 1.00 0.00 C ATOM 522 CG PRO A 33 1.970 -4.728 -2.191 1.00 0.00 C ATOM 523 CD PRO A 33 2.286 -6.098 -1.612 1.00 0.00 C ATOM 0 HA PRO A 33 0.351 -4.756 0.682 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.173 -3.579 -1.818 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.472 -3.252 -0.688 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.545 -4.825 -3.190 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.880 -4.135 -2.288 1.00 0.00 H new ATOM 0 HD2 PRO A 33 2.079 -6.890 -2.332 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.339 -6.181 -1.342 1.00 0.00 H new ATOM 531 N VAL A 34 -1.935 -5.015 -0.076 1.00 0.00 N ATOM 532 CA VAL A 34 -3.319 -5.371 -0.338 1.00 0.00 C ATOM 533 C VAL A 34 -4.024 -4.196 -1.017 1.00 0.00 C ATOM 534 O VAL A 34 -4.593 -4.348 -2.097 1.00 0.00 O ATOM 535 CB VAL A 34 -4.002 -5.810 0.959 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.421 -6.314 0.688 1.00 0.00 C ATOM 537 CG2 VAL A 34 -3.172 -6.871 1.683 1.00 0.00 C ATOM 0 H VAL A 34 -1.808 -4.286 0.626 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.372 -6.220 -1.020 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.075 -4.939 1.611 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.884 -6.620 1.626 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.010 -5.516 0.236 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.381 -7.166 0.009 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.680 -7.166 2.601 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.053 -7.742 1.039 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.191 -6.462 1.926 1.00 0.00 H new ATOM 547 N LYS A 35 -3.964 -3.049 -0.356 1.00 0.00 N ATOM 548 CA LYS A 35 -4.589 -1.848 -0.882 1.00 0.00 C ATOM 549 C LYS A 35 -3.576 -0.702 -0.867 1.00 0.00 C ATOM 550 O LYS A 35 -2.630 -0.715 -0.080 1.00 0.00 O ATOM 551 CB LYS A 35 -5.879 -1.538 -0.120 1.00 0.00 C ATOM 552 CG LYS A 35 -6.867 -2.703 -0.216 1.00 0.00 C ATOM 553 CD LYS A 35 -7.433 -3.057 1.160 1.00 0.00 C ATOM 554 CE LYS A 35 -8.585 -4.057 1.038 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.846 -3.356 0.704 1.00 0.00 N ATOM 0 H LYS A 35 -3.492 -2.926 0.540 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.887 -1.997 -1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.648 -1.338 0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.336 -0.635 -0.524 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.681 -2.439 -0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.368 -3.573 -0.643 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.645 -3.479 1.784 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.783 -2.152 1.657 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.356 -4.793 0.267 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.702 -4.602 1.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.618 -4.049 0.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.071 -2.671 1.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.736 -2.856 -0.201 1.00 0.00 H new ATOM 569 N ARG A 36 -3.808 0.263 -1.745 1.00 0.00 N ATOM 570 CA ARG A 36 -2.927 1.414 -1.843 1.00 0.00 C ATOM 571 C ARG A 36 -3.721 2.656 -2.252 1.00 0.00 C ATOM 572 O ARG A 36 -4.395 2.656 -3.280 1.00 0.00 O ATOM 573 CB ARG A 36 -1.813 1.170 -2.863 1.00 0.00 C ATOM 574 CG ARG A 36 -1.116 -0.166 -2.605 1.00 0.00 C ATOM 575 CD ARG A 36 -1.792 -1.297 -3.383 1.00 0.00 C ATOM 576 NE ARG A 36 -0.768 -2.197 -3.959 1.00 0.00 N ATOM 577 CZ ARG A 36 0.106 -1.831 -4.907 1.00 0.00 C ATOM 578 NH1 ARG A 36 0.086 -0.582 -5.390 1.00 0.00 N ATOM 579 NH2 ARG A 36 1.000 -2.715 -5.371 1.00 0.00 N ATOM 0 H ARG A 36 -4.594 0.271 -2.395 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.477 1.572 -0.863 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.229 1.178 -3.870 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.085 1.980 -2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.068 -0.096 -2.896 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.136 -0.391 -1.539 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.453 -1.859 -2.723 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.413 -0.883 -4.178 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.725 -3.156 -3.613 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.594 0.091 -5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.751 -0.303 -6.111 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.015 -3.666 -5.003 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.665 -2.437 -6.092 1.00 0.00 H new ATOM 593 N GLY A 37 -3.614 3.686 -1.425 1.00 0.00 N ATOM 594 CA GLY A 37 -4.314 4.932 -1.687 1.00 0.00 C ATOM 595 C GLY A 37 -3.609 6.110 -1.010 1.00 0.00 C ATOM 596 O GLY A 37 -2.527 5.950 -0.448 1.00 0.00 O ATOM 0 H GLY A 37 -3.053 3.683 -0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.367 5.104 -2.762 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.340 4.860 -1.325 1.00 0.00 H new ATOM 600 N CYS A 38 -4.251 7.266 -1.088 1.00 0.00 N ATOM 601 CA CYS A 38 -3.699 8.470 -0.490 1.00 0.00 C ATOM 602 C CYS A 38 -4.418 8.720 0.837 1.00 0.00 C ATOM 603 O CYS A 38 -5.477 8.148 1.091 1.00 0.00 O ATOM 604 CB CYS A 38 -3.807 9.670 -1.432 1.00 0.00 C ATOM 605 SG CYS A 38 -2.599 9.677 -2.807 1.00 0.00 S ATOM 0 H CYS A 38 -5.148 7.395 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.634 8.332 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.813 9.696 -1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.680 10.583 -0.851 1.00 0.00 H new ATOM 610 N ILE A 39 -3.814 9.575 1.649 1.00 0.00 N ATOM 611 CA ILE A 39 -4.383 9.908 2.944 1.00 0.00 C ATOM 612 C ILE A 39 -3.745 11.199 3.460 1.00 0.00 C ATOM 613 O ILE A 39 -2.687 11.607 2.984 1.00 0.00 O ATOM 614 CB ILE A 39 -4.248 8.728 3.908 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.343 8.764 4.976 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.848 8.680 4.524 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.692 7.352 5.451 1.00 0.00 C ATOM 0 H ILE A 39 -2.936 10.048 1.435 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.453 10.095 2.853 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.382 7.807 3.341 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.011 9.365 5.823 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.233 9.246 4.573 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.779 7.832 5.205 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.106 8.571 3.733 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.660 9.603 5.073 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.473 7.406 6.210 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.047 6.761 4.606 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.805 6.881 5.876 1.00 0.00 H new ATOM 629 N ASP A 40 -4.416 11.808 4.427 1.00 0.00 N ATOM 630 CA ASP A 40 -3.928 13.044 5.013 1.00 0.00 C ATOM 631 C ASP A 40 -3.405 12.764 6.423 1.00 0.00 C ATOM 632 O ASP A 40 -2.280 13.134 6.757 1.00 0.00 O ATOM 633 CB ASP A 40 -5.047 14.082 5.121 1.00 0.00 C ATOM 634 CG ASP A 40 -4.685 15.345 5.905 1.00 0.00 C ATOM 635 OD1 ASP A 40 -3.480 15.677 5.920 1.00 0.00 O ATOM 636 OD2 ASP A 40 -5.621 15.949 6.472 1.00 0.00 O ATOM 0 H ASP A 40 -5.294 11.468 4.819 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.137 13.432 4.371 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.351 14.372 4.115 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.911 13.615 5.593 1.00 0.00 H new ATOM 641 N VAL A 41 -4.246 12.113 7.213 1.00 0.00 N ATOM 642 CA VAL A 41 -3.883 11.779 8.580 1.00 0.00 C ATOM 643 C VAL A 41 -3.671 10.268 8.692 1.00 0.00 C ATOM 644 O VAL A 41 -4.537 9.486 8.301 1.00 0.00 O ATOM 645 CB VAL A 41 -4.943 12.308 9.547 1.00 0.00 C ATOM 646 CG1 VAL A 41 -5.268 13.774 9.256 1.00 0.00 C ATOM 647 CG2 VAL A 41 -6.207 11.446 9.501 1.00 0.00 C ATOM 0 H VAL A 41 -5.178 11.808 6.933 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.944 12.260 8.854 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.535 12.250 10.556 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.024 14.125 9.958 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.365 14.375 9.364 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.646 13.868 8.238 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.944 11.844 10.198 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.618 11.457 8.492 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.959 10.422 9.781 1.00 0.00 H new ATOM 657 N CYS A 42 -2.516 9.902 9.228 1.00 0.00 N ATOM 658 CA CYS A 42 -2.181 8.498 9.397 1.00 0.00 C ATOM 659 C CYS A 42 -3.068 7.922 10.502 1.00 0.00 C ATOM 660 O CYS A 42 -3.003 8.364 11.648 1.00 0.00 O ATOM 661 CB CYS A 42 -0.693 8.305 9.699 1.00 0.00 C ATOM 662 SG CYS A 42 -0.063 6.614 9.397 1.00 0.00 S ATOM 0 H CYS A 42 -1.800 10.553 9.551 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.368 7.961 8.467 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.119 9.005 9.092 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.511 8.565 10.742 1.00 0.00 H new ATOM 667 N PRO A 43 -3.896 6.918 10.109 1.00 0.00 N ATOM 668 CA PRO A 43 -4.795 6.276 11.053 1.00 0.00 C ATOM 669 C PRO A 43 -4.031 5.329 11.981 1.00 0.00 C ATOM 670 O PRO A 43 -2.815 5.183 11.860 1.00 0.00 O ATOM 671 CB PRO A 43 -5.825 5.562 10.193 1.00 0.00 C ATOM 672 CG PRO A 43 -5.203 5.442 8.811 1.00 0.00 C ATOM 673 CD PRO A 43 -3.999 6.369 8.760 1.00 0.00 C ATOM 0 HA PRO A 43 -5.279 6.987 11.723 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.061 4.579 10.602 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.758 6.124 10.154 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.901 4.413 8.616 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.926 5.713 8.042 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.094 5.828 8.483 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.138 7.158 8.021 1.00 0.00 H new ATOM 681 N LYS A 44 -4.775 4.710 12.886 1.00 0.00 N ATOM 682 CA LYS A 44 -4.183 3.781 13.833 1.00 0.00 C ATOM 683 C LYS A 44 -4.107 2.391 13.199 1.00 0.00 C ATOM 684 O LYS A 44 -4.747 2.134 12.180 1.00 0.00 O ATOM 685 CB LYS A 44 -4.944 3.811 15.160 1.00 0.00 C ATOM 686 CG LYS A 44 -4.075 3.281 16.302 1.00 0.00 C ATOM 687 CD LYS A 44 -4.595 3.765 17.657 1.00 0.00 C ATOM 688 CE LYS A 44 -5.937 3.112 17.995 1.00 0.00 C ATOM 689 NZ LYS A 44 -7.046 4.070 17.793 1.00 0.00 N ATOM 0 H LYS A 44 -5.783 4.834 12.983 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.162 4.079 14.071 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.258 4.831 15.380 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.849 3.210 15.078 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.065 2.191 16.281 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.046 3.612 16.164 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.867 3.532 18.434 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.708 4.849 17.641 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.089 2.234 17.368 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.930 2.768 19.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.949 3.610 18.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.908 4.896 18.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.062 4.378 16.800 1.00 0.00 H new ATOM 703 N SER A 45 -3.320 1.531 13.828 1.00 0.00 N ATOM 704 CA SER A 45 -3.153 0.173 13.337 1.00 0.00 C ATOM 705 C SER A 45 -3.821 -0.815 14.295 1.00 0.00 C ATOM 706 O SER A 45 -4.081 -0.485 15.451 1.00 0.00 O ATOM 707 CB SER A 45 -1.672 -0.172 13.165 1.00 0.00 C ATOM 708 OG SER A 45 -1.165 0.263 11.907 1.00 0.00 O ATOM 0 H SER A 45 -2.791 1.748 14.673 1.00 0.00 H new ATOM 0 HA SER A 45 -3.631 0.101 12.360 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.097 0.290 13.967 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.538 -1.250 13.257 1.00 0.00 H new ATOM 0 HG SER A 45 -0.213 0.477 11.994 1.00 0.00 H new ATOM 714 N SER A 46 -4.079 -2.008 13.779 1.00 0.00 N ATOM 715 CA SER A 46 -4.711 -3.047 14.574 1.00 0.00 C ATOM 716 C SER A 46 -3.797 -4.271 14.659 1.00 0.00 C ATOM 717 O SER A 46 -2.679 -4.251 14.148 1.00 0.00 O ATOM 718 CB SER A 46 -6.070 -3.438 13.989 1.00 0.00 C ATOM 719 OG SER A 46 -5.942 -4.072 12.720 1.00 0.00 O ATOM 0 H SER A 46 -3.862 -2.278 12.820 1.00 0.00 H new ATOM 0 HA SER A 46 -4.877 -2.656 15.578 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.582 -4.108 14.679 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.691 -2.548 13.889 1.00 0.00 H new ATOM 0 HG SER A 46 -5.095 -3.805 12.305 1.00 0.00 H new ATOM 725 N LEU A 47 -4.308 -5.307 15.307 1.00 0.00 N ATOM 726 CA LEU A 47 -3.552 -6.538 15.465 1.00 0.00 C ATOM 727 C LEU A 47 -3.753 -7.417 14.229 1.00 0.00 C ATOM 728 O LEU A 47 -2.930 -8.284 13.939 1.00 0.00 O ATOM 729 CB LEU A 47 -3.921 -7.229 16.779 1.00 0.00 C ATOM 730 CG LEU A 47 -3.766 -6.387 18.047 1.00 0.00 C ATOM 731 CD1 LEU A 47 -4.302 -7.134 19.270 1.00 0.00 C ATOM 732 CD2 LEU A 47 -2.314 -5.944 18.237 1.00 0.00 C ATOM 0 H LEU A 47 -5.237 -5.320 15.729 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.485 -6.324 15.534 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.957 -7.562 16.713 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.305 -8.122 16.882 1.00 0.00 H new ATOM 0 HG LEU A 47 -4.366 -5.484 17.933 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -4.180 -6.513 20.158 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.359 -7.357 19.126 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.749 -8.065 19.399 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.232 -5.347 19.145 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.674 -6.822 18.320 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.001 -5.347 17.381 1.00 0.00 H new ATOM 744 N LEU A 48 -4.852 -7.163 13.534 1.00 0.00 N ATOM 745 CA LEU A 48 -5.171 -7.921 12.336 1.00 0.00 C ATOM 746 C LEU A 48 -4.552 -7.229 11.120 1.00 0.00 C ATOM 747 O LEU A 48 -3.667 -7.782 10.471 1.00 0.00 O ATOM 748 CB LEU A 48 -6.683 -8.129 12.222 1.00 0.00 C ATOM 749 CG LEU A 48 -7.131 -9.409 11.513 1.00 0.00 C ATOM 750 CD1 LEU A 48 -8.657 -9.525 11.505 1.00 0.00 C ATOM 751 CD2 LEU A 48 -6.542 -9.491 10.104 1.00 0.00 C ATOM 0 H LEU A 48 -5.532 -6.443 13.777 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.737 -8.920 12.389 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.107 -8.126 13.226 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.109 -7.276 11.693 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.746 -10.262 12.072 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -8.949 -10.443 10.995 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -9.026 -9.546 12.531 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -9.084 -8.669 10.983 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -6.876 -10.410 9.623 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.876 -8.633 9.520 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.454 -9.488 10.164 1.00 0.00 H new ATOM 763 N VAL A 49 -5.044 -6.029 10.849 1.00 0.00 N ATOM 764 CA VAL A 49 -4.550 -5.255 9.722 1.00 0.00 C ATOM 765 C VAL A 49 -3.577 -4.189 10.228 1.00 0.00 C ATOM 766 O VAL A 49 -3.614 -3.815 11.399 1.00 0.00 O ATOM 767 CB VAL A 49 -5.724 -4.668 8.935 1.00 0.00 C ATOM 768 CG1 VAL A 49 -5.228 -3.818 7.764 1.00 0.00 C ATOM 769 CG2 VAL A 49 -6.666 -5.772 8.452 1.00 0.00 C ATOM 0 H VAL A 49 -5.779 -5.574 11.390 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.001 -5.895 9.031 1.00 0.00 H new ATOM 0 HB VAL A 49 -6.286 -4.018 9.606 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.082 -3.413 7.221 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.617 -2.999 8.142 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.632 -4.436 7.093 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -7.492 -5.328 7.896 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.120 -6.459 7.805 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -7.058 -6.317 9.311 1.00 0.00 H new ATOM 779 N LYS A 50 -2.728 -3.729 9.320 1.00 0.00 N ATOM 780 CA LYS A 50 -1.746 -2.713 9.660 1.00 0.00 C ATOM 781 C LYS A 50 -1.688 -1.672 8.541 1.00 0.00 C ATOM 782 O LYS A 50 -1.656 -2.023 7.363 1.00 0.00 O ATOM 783 CB LYS A 50 -0.394 -3.358 9.971 1.00 0.00 C ATOM 784 CG LYS A 50 0.461 -2.442 10.850 1.00 0.00 C ATOM 785 CD LYS A 50 0.568 -2.992 12.273 1.00 0.00 C ATOM 786 CE LYS A 50 1.386 -2.054 13.163 1.00 0.00 C ATOM 787 NZ LYS A 50 2.829 -2.182 12.864 1.00 0.00 N ATOM 0 H LYS A 50 -2.700 -4.041 8.349 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.039 -2.188 10.569 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.549 -4.311 10.476 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.133 -3.572 9.041 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.457 -2.344 10.418 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.024 -1.444 10.874 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.430 -3.120 12.693 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.034 -3.977 12.252 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.066 -1.024 13.006 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.204 -2.288 14.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.370 -1.551 13.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.130 -3.165 13.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.003 -1.920 11.873 1.00 0.00 H new ATOM 801 N TYR A 51 -1.677 -0.411 8.950 1.00 0.00 N ATOM 802 CA TYR A 51 -1.623 0.684 7.996 1.00 0.00 C ATOM 803 C TYR A 51 -0.357 1.519 8.192 1.00 0.00 C ATOM 804 O TYR A 51 -0.237 2.252 9.173 1.00 0.00 O ATOM 805 CB TYR A 51 -2.846 1.556 8.287 1.00 0.00 C ATOM 806 CG TYR A 51 -4.183 0.842 8.083 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.692 0.033 9.079 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.880 1.007 6.904 1.00 0.00 C ATOM 809 CE1 TYR A 51 -5.951 -0.640 8.887 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.139 0.334 6.712 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.612 -0.456 7.713 1.00 0.00 C ATOM 812 OH TYR A 51 -7.801 -1.091 7.531 1.00 0.00 O ATOM 0 H TYR A 51 -1.705 -0.124 9.928 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.614 0.304 6.974 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.789 1.912 9.316 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.814 2.435 7.644 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.146 -0.095 10.002 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.482 1.641 6.125 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.361 -1.276 9.658 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.695 0.454 5.794 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.776 -1.598 6.692 1.00 0.00 H new ATOM 822 N VAL A 52 0.557 1.382 7.242 1.00 0.00 N ATOM 823 CA VAL A 52 1.810 2.116 7.297 1.00 0.00 C ATOM 824 C VAL A 52 1.743 3.305 6.337 1.00 0.00 C ATOM 825 O VAL A 52 1.286 3.167 5.203 1.00 0.00 O ATOM 826 CB VAL A 52 2.980 1.175 7.003 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.223 1.961 6.579 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.281 0.281 8.207 1.00 0.00 C ATOM 0 H VAL A 52 0.455 0.773 6.430 1.00 0.00 H new ATOM 0 HA VAL A 52 1.975 2.516 8.297 1.00 0.00 H new ATOM 0 HB VAL A 52 2.691 0.531 6.172 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.040 1.268 6.376 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.001 2.534 5.679 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.514 2.641 7.380 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.117 -0.378 7.971 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.539 0.901 9.065 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.402 -0.318 8.444 1.00 0.00 H new ATOM 838 N CYS A 53 2.205 4.446 6.826 1.00 0.00 N ATOM 839 CA CYS A 53 2.203 5.659 6.025 1.00 0.00 C ATOM 840 C CYS A 53 3.654 6.034 5.717 1.00 0.00 C ATOM 841 O CYS A 53 4.558 5.711 6.486 1.00 0.00 O ATOM 842 CB CYS A 53 1.455 6.797 6.723 1.00 0.00 C ATOM 843 SG CYS A 53 -0.181 6.338 7.402 1.00 0.00 S ATOM 0 H CYS A 53 2.583 4.557 7.767 1.00 0.00 H new ATOM 0 HA CYS A 53 1.669 5.480 5.092 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.076 7.177 7.534 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.322 7.614 6.014 1.00 0.00 H new ATOM 848 N CYS A 54 3.831 6.709 4.591 1.00 0.00 N ATOM 849 CA CYS A 54 5.156 7.131 4.173 1.00 0.00 C ATOM 850 C CYS A 54 5.015 8.417 3.355 1.00 0.00 C ATOM 851 O CYS A 54 4.035 8.594 2.633 1.00 0.00 O ATOM 852 CB CYS A 54 5.878 6.033 3.389 1.00 0.00 C ATOM 853 SG CYS A 54 4.794 5.003 2.334 1.00 0.00 S ATOM 0 H CYS A 54 3.079 6.974 3.955 1.00 0.00 H new ATOM 0 HA CYS A 54 5.772 7.325 5.051 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.639 6.495 2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.398 5.384 4.094 1.00 0.00 H new ATOM 858 N ASN A 55 6.009 9.282 3.496 1.00 0.00 N ATOM 859 CA ASN A 55 6.008 10.546 2.779 1.00 0.00 C ATOM 860 C ASN A 55 7.014 10.476 1.628 1.00 0.00 C ATOM 861 O ASN A 55 7.848 11.366 1.473 1.00 0.00 O ATOM 862 CB ASN A 55 6.420 11.699 3.697 1.00 0.00 C ATOM 863 CG ASN A 55 7.816 11.466 4.278 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.342 10.365 4.275 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.383 12.560 4.777 1.00 0.00 N ATOM 0 H ASN A 55 6.820 9.132 4.096 1.00 0.00 H new ATOM 0 HA ASN A 55 4.999 10.722 2.408 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.406 12.635 3.139 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.697 11.800 4.507 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.314 12.509 5.190 1.00 0.00 H new ATOM 0 HD22 ASN A 55 7.887 13.451 4.747 1.00 0.00 H new ATOM 872 N THR A 56 6.901 9.408 0.851 1.00 0.00 N ATOM 873 CA THR A 56 7.790 9.210 -0.281 1.00 0.00 C ATOM 874 C THR A 56 6.992 8.798 -1.520 1.00 0.00 C ATOM 875 O THR A 56 5.959 8.141 -1.406 1.00 0.00 O ATOM 876 CB THR A 56 8.853 8.188 0.126 1.00 0.00 C ATOM 877 OG1 THR A 56 8.190 7.357 1.075 1.00 0.00 O ATOM 878 CG2 THR A 56 9.999 8.819 0.919 1.00 0.00 C ATOM 0 H THR A 56 6.208 8.672 0.983 1.00 0.00 H new ATOM 0 HA THR A 56 8.297 10.136 -0.553 1.00 0.00 H new ATOM 0 HB THR A 56 9.252 7.705 -0.766 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.807 6.664 1.391 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.725 8.050 1.183 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.484 9.583 0.312 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.605 9.273 1.828 1.00 0.00 H new ATOM 886 N ASP A 57 7.502 9.200 -2.674 1.00 0.00 N ATOM 887 CA ASP A 57 6.850 8.880 -3.933 1.00 0.00 C ATOM 888 C ASP A 57 6.886 7.366 -4.150 1.00 0.00 C ATOM 889 O ASP A 57 7.882 6.714 -3.840 1.00 0.00 O ATOM 890 CB ASP A 57 7.568 9.544 -5.109 1.00 0.00 C ATOM 891 CG ASP A 57 7.484 11.071 -5.140 1.00 0.00 C ATOM 892 OD1 ASP A 57 6.448 11.573 -5.628 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.458 11.703 -4.675 1.00 0.00 O ATOM 0 H ASP A 57 8.360 9.745 -2.764 1.00 0.00 H new ATOM 0 HA ASP A 57 5.824 9.245 -3.885 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.618 9.254 -5.085 1.00 0.00 H new ATOM 0 HB3 ASP A 57 7.151 9.153 -6.037 1.00 0.00 H new ATOM 898 N LYS A 58 5.787 6.851 -4.682 1.00 0.00 N ATOM 899 CA LYS A 58 5.680 5.426 -4.944 1.00 0.00 C ATOM 900 C LYS A 58 6.268 4.649 -3.765 1.00 0.00 C ATOM 901 O LYS A 58 7.162 3.823 -3.945 1.00 0.00 O ATOM 902 CB LYS A 58 6.321 5.079 -6.290 1.00 0.00 C ATOM 903 CG LYS A 58 5.592 5.777 -7.440 1.00 0.00 C ATOM 904 CD LYS A 58 6.256 5.461 -8.782 1.00 0.00 C ATOM 905 CE LYS A 58 5.491 6.108 -9.938 1.00 0.00 C ATOM 906 NZ LYS A 58 6.139 5.791 -11.230 1.00 0.00 N ATOM 0 H LYS A 58 4.963 7.395 -4.939 1.00 0.00 H new ATOM 0 HA LYS A 58 4.634 5.132 -5.030 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.370 5.377 -6.285 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.297 4.000 -6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.550 5.458 -7.462 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.592 6.854 -7.275 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.285 5.820 -8.776 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.296 4.381 -8.927 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.461 5.752 -9.944 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.454 7.188 -9.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.607 6.238 -12.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.114 6.152 -11.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.151 4.760 -11.368 1.00 0.00 H new ATOM 920 N CYS A 59 5.742 4.940 -2.584 1.00 0.00 N ATOM 921 CA CYS A 59 6.204 4.279 -1.376 1.00 0.00 C ATOM 922 C CYS A 59 5.201 3.181 -1.016 1.00 0.00 C ATOM 923 O CYS A 59 5.593 2.075 -0.647 1.00 0.00 O ATOM 924 CB CYS A 59 6.400 5.271 -0.228 1.00 0.00 C ATOM 925 SG CYS A 59 4.850 5.896 0.519 1.00 0.00 S ATOM 0 H CYS A 59 5.000 5.625 -2.438 1.00 0.00 H new ATOM 0 HA CYS A 59 7.182 3.832 -1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.994 4.792 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.978 6.119 -0.594 1.00 0.00 H new ATOM 930 N ASN A 60 3.927 3.524 -1.136 1.00 0.00 N ATOM 931 CA ASN A 60 2.866 2.581 -0.828 1.00 0.00 C ATOM 932 C ASN A 60 2.674 1.631 -2.012 1.00 0.00 C ATOM 933 O ASN A 60 3.645 1.222 -2.648 1.00 0.00 O ATOM 934 CB ASN A 60 1.540 3.305 -0.584 1.00 0.00 C ATOM 935 CG ASN A 60 1.061 4.016 -1.851 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.774 4.135 -2.834 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.182 4.481 -1.773 1.00 0.00 N ATOM 0 H ASN A 60 3.606 4.442 -1.442 1.00 0.00 H new ATOM 0 HA ASN A 60 3.151 2.035 0.072 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.786 2.589 -0.257 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.661 4.030 0.221 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.594 4.972 -2.567 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.724 4.347 -0.919 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -0.217 -8.957 3.478 1.00 0.00 O HETATM 948 O HOH A 62 7.784 -12.340 6.473 1.00 0.00 O