USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 338 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 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0506) USER MOD Single : A 71 LYS NZ :NH3+ -167:sc= -0.0114 (180deg=-0.184) USER MOD Single : A 73 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0263) USER MOD Single : A 76 LYS NZ :NH3+ -166:sc= -1.1 (180deg=-1.39) USER MOD Single : A 80 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.19) USER MOD Single : A 82 GLN : amide:sc= -1.14 K(o=-1.1,f=-0.37) USER MOD Single : A 83 GLN : amide:sc= -0.0235 X(o=-0.024,f=-0.45) USER MOD Single : A 85 THR OG1 : rot 70:sc= 0.899 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 HIS : no HD1:sc= -3.38! C(o=-3.4!,f=-5.9!) USER MOD Single : A 94 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 95 TYR OH : rot -91:sc= 0.111 USER MOD Single : A 96 MET CE :methyl -160:sc=-0.00324 (180deg=-0.0325) USER MOD Single : A 98 GLN : amide:sc= 0 X(o=0,f=0.054) USER MOD Single : A 99 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 60 11.005 -8.062 -3.074 1.00 0.00 N ATOM 2 CA ILE A 60 10.252 -9.304 -2.776 1.00 0.00 C ATOM 3 C ILE A 60 8.853 -9.013 -2.284 1.00 0.00 C ATOM 4 O ILE A 60 7.946 -9.680 -2.782 1.00 0.00 O ATOM 5 CB ILE A 60 11.073 -10.269 -1.945 1.00 0.00 C ATOM 6 CG1 ILE A 60 12.319 -10.709 -2.756 1.00 0.00 C ATOM 7 CG2 ILE A 60 10.220 -11.471 -1.479 1.00 0.00 C ATOM 8 CD1 ILE A 60 13.321 -11.551 -1.958 1.00 0.00 C ATOM 0 HA ILE A 60 10.081 -9.847 -3.705 1.00 0.00 H new ATOM 0 HB ILE A 60 11.414 -9.769 -1.038 1.00 0.00 H new ATOM 0 HG12 ILE A 60 11.991 -11.281 -3.624 1.00 0.00 H new ATOM 0 HG13 ILE A 60 12.826 -9.821 -3.133 1.00 0.00 H new ATOM 0 HG21 ILE A 60 10.836 -12.146 -0.885 1.00 0.00 H new ATOM 0 HG22 ILE A 60 9.387 -11.113 -0.874 1.00 0.00 H new ATOM 0 HG23 ILE A 60 9.835 -12.003 -2.349 1.00 0.00 H new ATOM 0 HD11 ILE A 60 14.163 -11.818 -2.597 1.00 0.00 H new ATOM 0 HD12 ILE A 60 13.681 -10.976 -1.105 1.00 0.00 H new ATOM 0 HD13 ILE A 60 12.833 -12.459 -1.604 1.00 0.00 H new ATOM 19 N PRO A 61 8.578 -8.075 -1.375 1.00 0.00 N ATOM 20 CA PRO A 61 7.228 -7.668 -1.092 1.00 0.00 C ATOM 21 C PRO A 61 6.740 -6.881 -2.270 1.00 0.00 C ATOM 22 O PRO A 61 7.470 -6.019 -2.760 1.00 0.00 O ATOM 23 CB PRO A 61 7.330 -6.763 0.137 1.00 0.00 C ATOM 24 CG PRO A 61 8.609 -7.224 0.834 1.00 0.00 C ATOM 25 CD PRO A 61 9.498 -7.634 -0.338 1.00 0.00 C ATOM 0 HA PRO A 61 6.549 -8.501 -0.913 1.00 0.00 H new ATOM 0 HB2 PRO A 61 7.387 -5.712 -0.146 1.00 0.00 H new ATOM 0 HB3 PRO A 61 6.461 -6.872 0.786 1.00 0.00 H new ATOM 0 HG2 PRO A 61 9.059 -6.426 1.424 1.00 0.00 H new ATOM 0 HG3 PRO A 61 8.423 -8.057 1.513 1.00 0.00 H new ATOM 0 HD2 PRO A 61 10.108 -6.798 -0.681 1.00 0.00 H new ATOM 0 HD3 PRO A 61 10.183 -8.433 -0.053 1.00 0.00 H new ATOM 33 N LEU A 62 5.497 -7.165 -2.713 1.00 0.00 N ATOM 34 CA LEU A 62 4.892 -6.421 -3.777 1.00 0.00 C ATOM 35 C LEU A 62 4.241 -5.213 -3.213 1.00 0.00 C ATOM 36 O LEU A 62 3.825 -5.178 -2.055 1.00 0.00 O ATOM 37 CB LEU A 62 3.766 -7.153 -4.527 1.00 0.00 C ATOM 38 CG LEU A 62 4.202 -8.340 -5.405 1.00 0.00 C ATOM 39 CD1 LEU A 62 2.989 -8.806 -6.225 1.00 0.00 C ATOM 40 CD2 LEU A 62 5.383 -8.006 -6.336 1.00 0.00 C ATOM 0 H LEU A 62 4.913 -7.910 -2.333 1.00 0.00 H new ATOM 0 HA LEU A 62 5.709 -6.223 -4.471 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.043 -7.514 -3.795 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.247 -6.431 -5.158 1.00 0.00 H new ATOM 0 HG LEU A 62 4.557 -9.133 -4.747 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.277 -9.648 -6.855 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.190 -9.114 -5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.638 -7.987 -6.853 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.640 -8.885 -6.927 1.00 0.00 H new ATOM 0 HD22 LEU A 62 5.102 -7.190 -7.002 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.244 -7.706 -5.738 1.00 0.00 H new ATOM 52 N SER A 63 4.130 -4.197 -4.085 1.00 0.00 N ATOM 53 CA SER A 63 3.432 -2.989 -3.794 1.00 0.00 C ATOM 54 C SER A 63 2.352 -2.927 -4.804 1.00 0.00 C ATOM 55 O SER A 63 2.321 -3.729 -5.737 1.00 0.00 O ATOM 56 CB SER A 63 4.300 -1.726 -3.950 1.00 0.00 C ATOM 57 OG SER A 63 5.404 -1.773 -3.060 1.00 0.00 O ATOM 0 H SER A 63 4.538 -4.218 -5.019 1.00 0.00 H new ATOM 0 HA SER A 63 3.093 -3.004 -2.758 1.00 0.00 H new ATOM 0 HB2 SER A 63 4.656 -1.646 -4.977 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.701 -0.838 -3.750 1.00 0.00 H new ATOM 0 HG SER A 63 5.948 -0.965 -3.171 1.00 0.00 H new ATOM 63 N CYS A 64 1.438 -1.949 -4.629 1.00 0.00 N ATOM 64 CA CYS A 64 0.369 -1.750 -5.548 1.00 0.00 C ATOM 65 C CYS A 64 0.906 -0.986 -6.715 1.00 0.00 C ATOM 66 O CYS A 64 2.014 -0.455 -6.668 1.00 0.00 O ATOM 67 CB CYS A 64 -0.810 -0.974 -4.937 1.00 0.00 C ATOM 68 SG CYS A 64 -1.200 -1.501 -3.270 1.00 0.00 S ATOM 0 H CYS A 64 1.446 -1.297 -3.845 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.014 -2.728 -5.840 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.574 0.090 -4.931 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.689 -1.102 -5.568 1.00 0.00 H new ATOM 73 N THR A 65 0.110 -0.918 -7.801 1.00 0.00 N ATOM 74 CA THR A 65 0.513 -0.278 -9.024 1.00 0.00 C ATOM 75 C THR A 65 0.551 1.215 -8.854 1.00 0.00 C ATOM 76 O THR A 65 1.433 1.873 -9.407 1.00 0.00 O ATOM 77 CB THR A 65 -0.352 -0.646 -10.209 1.00 0.00 C ATOM 78 OG1 THR A 65 -0.398 0.414 -11.154 1.00 0.00 O ATOM 79 CG2 THR A 65 -1.778 -1.007 -9.751 1.00 0.00 C ATOM 0 H THR A 65 -0.830 -1.313 -7.833 1.00 0.00 H new ATOM 0 HA THR A 65 1.515 -0.647 -9.242 1.00 0.00 H new ATOM 0 HB THR A 65 0.094 -1.517 -10.689 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.962 0.152 -11.912 1.00 0.00 H new ATOM 0 HG21 THR A 65 -2.384 -1.268 -10.619 1.00 0.00 H new ATOM 0 HG22 THR A 65 -1.737 -1.856 -9.068 1.00 0.00 H new ATOM 0 HG23 THR A 65 -2.224 -0.153 -9.242 1.00 0.00 H new ATOM 87 N ILE A 66 -0.390 1.778 -8.062 1.00 0.00 N ATOM 88 CA ILE A 66 -0.396 3.187 -7.794 1.00 0.00 C ATOM 89 C ILE A 66 0.615 3.533 -6.758 1.00 0.00 C ATOM 90 O ILE A 66 1.217 4.599 -6.830 1.00 0.00 O ATOM 91 CB ILE A 66 -1.674 3.810 -7.305 1.00 0.00 C ATOM 92 CG1 ILE A 66 -2.925 2.905 -7.382 1.00 0.00 C ATOM 93 CG2 ILE A 66 -1.810 5.123 -8.096 1.00 0.00 C ATOM 94 CD1 ILE A 66 -3.017 1.903 -6.225 1.00 0.00 C ATOM 0 H ILE A 66 -1.142 1.258 -7.610 1.00 0.00 H new ATOM 0 HA ILE A 66 -0.198 3.587 -8.788 1.00 0.00 H new ATOM 0 HB ILE A 66 -1.617 3.987 -6.231 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -3.818 3.530 -7.385 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -2.914 2.360 -8.326 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.722 5.637 -7.794 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -0.950 5.761 -7.893 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -1.854 4.902 -9.163 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -3.917 1.298 -6.338 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -2.141 1.255 -6.235 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -3.059 2.443 -5.279 1.00 0.00 H new ATOM 106 N CYS A 67 0.817 2.648 -5.760 1.00 0.00 N ATOM 107 CA CYS A 67 1.687 2.901 -4.653 1.00 0.00 C ATOM 108 C CYS A 67 3.135 2.831 -5.012 1.00 0.00 C ATOM 109 O CYS A 67 3.965 3.418 -4.322 1.00 0.00 O ATOM 110 CB CYS A 67 1.442 1.940 -3.511 1.00 0.00 C ATOM 111 SG CYS A 67 -0.200 2.195 -2.794 1.00 0.00 S ATOM 0 H CYS A 67 0.363 1.735 -5.724 1.00 0.00 H new ATOM 0 HA CYS A 67 1.451 3.920 -4.346 1.00 0.00 H new ATOM 0 HB2 CYS A 67 1.532 0.914 -3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 67 2.204 2.079 -2.744 1.00 0.00 H new ATOM 116 N ARG A 68 3.470 2.121 -6.108 1.00 0.00 N ATOM 117 CA ARG A 68 4.813 2.050 -6.601 1.00 0.00 C ATOM 118 C ARG A 68 5.072 3.243 -7.482 1.00 0.00 C ATOM 119 O ARG A 68 6.227 3.603 -7.707 1.00 0.00 O ATOM 120 CB ARG A 68 5.064 0.744 -7.381 1.00 0.00 C ATOM 121 CG ARG A 68 6.547 0.407 -7.596 1.00 0.00 C ATOM 122 CD ARG A 68 6.768 -0.928 -8.322 1.00 0.00 C ATOM 123 NE ARG A 68 6.307 -2.070 -7.475 1.00 0.00 N ATOM 124 CZ ARG A 68 7.141 -2.692 -6.588 1.00 0.00 C ATOM 125 NH1 ARG A 68 8.385 -2.193 -6.327 1.00 0.00 N ATOM 126 NH2 ARG A 68 6.730 -3.832 -5.960 1.00 0.00 N ATOM 0 H ARG A 68 2.798 1.588 -6.660 1.00 0.00 H new ATOM 0 HA ARG A 68 5.498 2.056 -5.753 1.00 0.00 H new ATOM 0 HB2 ARG A 68 4.591 -0.080 -6.847 1.00 0.00 H new ATOM 0 HB3 ARG A 68 4.576 0.816 -8.353 1.00 0.00 H new ATOM 0 HG2 ARG A 68 7.014 1.207 -8.171 1.00 0.00 H new ATOM 0 HG3 ARG A 68 7.049 0.374 -6.629 1.00 0.00 H new ATOM 0 HD2 ARG A 68 6.226 -0.928 -9.268 1.00 0.00 H new ATOM 0 HD3 ARG A 68 7.825 -1.048 -8.560 1.00 0.00 H new ATOM 0 HE ARG A 68 5.344 -2.394 -7.561 1.00 0.00 H new ATOM 0 HH11 ARG A 68 8.703 -1.345 -6.796 1.00 0.00 H new ATOM 0 HH12 ARG A 68 8.996 -2.668 -5.663 1.00 0.00 H new ATOM 0 HH21 ARG A 68 5.805 -4.216 -6.153 1.00 0.00 H new ATOM 0 HH22 ARG A 68 7.348 -4.300 -5.297 1.00 0.00 H new ATOM 140 N LYS A 69 3.994 3.887 -7.997 1.00 0.00 N ATOM 141 CA LYS A 69 4.110 5.037 -8.848 1.00 0.00 C ATOM 142 C LYS A 69 4.452 6.243 -8.021 1.00 0.00 C ATOM 143 O LYS A 69 5.326 7.016 -8.415 1.00 0.00 O ATOM 144 CB LYS A 69 2.828 5.315 -9.664 1.00 0.00 C ATOM 145 CG LYS A 69 2.946 6.398 -10.753 1.00 0.00 C ATOM 146 CD LYS A 69 3.928 6.039 -11.880 1.00 0.00 C ATOM 147 CE LYS A 69 3.936 7.064 -13.019 1.00 0.00 C ATOM 148 NZ LYS A 69 4.401 8.381 -12.531 1.00 0.00 N ATOM 0 H LYS A 69 3.031 3.602 -7.817 1.00 0.00 H new ATOM 0 HA LYS A 69 4.904 4.826 -9.564 1.00 0.00 H new ATOM 0 HB2 LYS A 69 2.512 4.385 -10.136 1.00 0.00 H new ATOM 0 HB3 LYS A 69 2.037 5.606 -8.973 1.00 0.00 H new ATOM 0 HG2 LYS A 69 1.961 6.575 -11.185 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.264 7.332 -10.290 1.00 0.00 H new ATOM 0 HD2 LYS A 69 4.933 5.957 -11.466 1.00 0.00 H new ATOM 0 HD3 LYS A 69 3.668 5.060 -12.282 1.00 0.00 H new ATOM 0 HE2 LYS A 69 4.586 6.718 -13.823 1.00 0.00 H new ATOM 0 HE3 LYS A 69 2.934 7.158 -13.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 4.497 9.035 -13.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 3.711 8.764 -11.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 5.323 8.272 -12.062 1.00 0.00 H new ATOM 162 N ARG A 70 3.774 6.436 -6.860 1.00 0.00 N ATOM 163 CA ARG A 70 4.056 7.558 -6.005 1.00 0.00 C ATOM 164 C ARG A 70 5.302 7.282 -5.225 1.00 0.00 C ATOM 165 O ARG A 70 6.066 8.201 -4.932 1.00 0.00 O ATOM 166 CB ARG A 70 2.983 7.839 -4.938 1.00 0.00 C ATOM 167 CG ARG A 70 1.533 7.555 -5.357 1.00 0.00 C ATOM 168 CD ARG A 70 1.044 8.291 -6.608 1.00 0.00 C ATOM 169 NE ARG A 70 -0.432 8.117 -6.691 1.00 0.00 N ATOM 170 CZ ARG A 70 -1.153 8.781 -7.642 1.00 0.00 C ATOM 171 NH1 ARG A 70 -0.521 9.559 -8.568 1.00 0.00 N ATOM 172 NH2 ARG A 70 -2.513 8.660 -7.668 1.00 0.00 N ATOM 0 H ARG A 70 3.037 5.818 -6.519 1.00 0.00 H new ATOM 0 HA ARG A 70 4.122 8.410 -6.681 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.210 7.241 -4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.057 8.885 -4.642 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.426 6.483 -5.524 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.877 7.815 -4.526 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.301 9.349 -6.554 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.527 7.891 -7.500 1.00 0.00 H new ATOM 0 HE ARG A 70 -0.908 7.498 -6.034 1.00 0.00 H new ATOM 0 HH11 ARG A 70 0.495 9.647 -8.552 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -1.065 10.053 -9.276 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -2.986 8.076 -6.979 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.056 9.154 -8.376 1.00 0.00 H new ATOM 186 N LYS A 71 5.486 5.992 -4.866 1.00 0.00 N ATOM 187 CA LYS A 71 6.515 5.480 -4.008 1.00 0.00 C ATOM 188 C LYS A 71 6.179 5.852 -2.603 1.00 0.00 C ATOM 189 O LYS A 71 6.709 6.800 -2.024 1.00 0.00 O ATOM 190 CB LYS A 71 7.974 5.826 -4.359 1.00 0.00 C ATOM 191 CG LYS A 71 8.969 4.918 -3.619 1.00 0.00 C ATOM 192 CD LYS A 71 9.967 5.703 -2.757 1.00 0.00 C ATOM 193 CE LYS A 71 10.925 4.806 -1.967 1.00 0.00 C ATOM 194 NZ LYS A 71 10.176 3.983 -0.991 1.00 0.00 N ATOM 0 H LYS A 71 4.867 5.254 -5.203 1.00 0.00 H new ATOM 0 HA LYS A 71 6.509 4.400 -4.158 1.00 0.00 H new ATOM 0 HB2 LYS A 71 8.122 5.728 -5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 71 8.172 6.867 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 71 8.417 4.223 -2.986 1.00 0.00 H new ATOM 0 HG3 LYS A 71 9.517 4.319 -4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 71 10.548 6.366 -3.399 1.00 0.00 H new ATOM 0 HD3 LYS A 71 9.416 6.335 -2.061 1.00 0.00 H new ATOM 0 HE2 LYS A 71 11.475 4.160 -2.651 1.00 0.00 H new ATOM 0 HE3 LYS A 71 11.661 5.419 -1.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 10.841 3.550 -0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 9.504 4.584 -0.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 9.656 3.236 -1.494 1.00 0.00 H new ATOM 208 N VAL A 72 5.266 5.051 -2.035 1.00 0.00 N ATOM 209 CA VAL A 72 4.914 5.060 -0.662 1.00 0.00 C ATOM 210 C VAL A 72 5.043 3.615 -0.332 1.00 0.00 C ATOM 211 O VAL A 72 5.051 2.780 -1.237 1.00 0.00 O ATOM 212 CB VAL A 72 3.494 5.509 -0.398 1.00 0.00 C ATOM 213 CG1 VAL A 72 3.485 7.038 -0.233 1.00 0.00 C ATOM 214 CG2 VAL A 72 2.520 5.036 -1.497 1.00 0.00 C ATOM 0 H VAL A 72 4.745 4.357 -2.571 1.00 0.00 H new ATOM 0 HA VAL A 72 5.526 5.750 -0.082 1.00 0.00 H new ATOM 0 HB VAL A 72 3.138 5.047 0.523 1.00 0.00 H new ATOM 0 HG11 VAL A 72 2.467 7.377 -0.042 1.00 0.00 H new ATOM 0 HG12 VAL A 72 4.124 7.317 0.605 1.00 0.00 H new ATOM 0 HG13 VAL A 72 3.858 7.505 -1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.513 5.382 -1.264 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.831 5.444 -2.459 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.527 3.947 -1.545 1.00 0.00 H new ATOM 224 N LYS A 73 5.153 3.289 0.971 1.00 0.00 N ATOM 225 CA LYS A 73 5.232 1.917 1.373 1.00 0.00 C ATOM 226 C LYS A 73 3.864 1.337 1.390 1.00 0.00 C ATOM 227 O LYS A 73 2.970 1.798 2.099 1.00 0.00 O ATOM 228 CB LYS A 73 5.849 1.701 2.765 1.00 0.00 C ATOM 229 CG LYS A 73 7.382 1.768 2.756 1.00 0.00 C ATOM 230 CD LYS A 73 8.036 0.538 2.104 1.00 0.00 C ATOM 231 CE LYS A 73 9.563 0.521 2.227 1.00 0.00 C ATOM 232 NZ LYS A 73 10.155 1.672 1.514 1.00 0.00 N ATOM 0 H LYS A 73 5.187 3.964 1.735 1.00 0.00 H new ATOM 0 HA LYS A 73 5.886 1.431 0.649 1.00 0.00 H new ATOM 0 HB2 LYS A 73 5.461 2.455 3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 73 5.535 0.731 3.149 1.00 0.00 H new ATOM 0 HG2 LYS A 73 7.697 2.665 2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 73 7.742 1.863 3.781 1.00 0.00 H new ATOM 0 HD2 LYS A 73 7.632 -0.364 2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 73 7.764 0.508 1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 73 9.849 0.551 3.278 1.00 0.00 H new ATOM 0 HE3 LYS A 73 9.956 -0.409 1.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 11.192 1.616 1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 9.856 1.655 0.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 9.834 2.557 1.956 1.00 0.00 H new ATOM 246 N CYS A 74 3.716 0.265 0.589 1.00 0.00 N ATOM 247 CA CYS A 74 2.525 -0.520 0.501 1.00 0.00 C ATOM 248 C CYS A 74 2.543 -1.556 1.595 1.00 0.00 C ATOM 249 O CYS A 74 3.458 -1.591 2.417 1.00 0.00 O ATOM 250 CB CYS A 74 2.463 -1.202 -0.867 1.00 0.00 C ATOM 251 SG CYS A 74 0.806 -1.776 -1.306 1.00 0.00 S ATOM 0 H CYS A 74 4.460 -0.068 -0.024 1.00 0.00 H new ATOM 0 HA CYS A 74 1.648 0.117 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 74 2.812 -0.505 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 74 3.147 -2.050 -0.874 1.00 0.00 H new ATOM 256 N ASP A 75 1.498 -2.413 1.650 1.00 0.00 N ATOM 257 CA ASP A 75 1.219 -3.177 2.833 1.00 0.00 C ATOM 258 C ASP A 75 0.913 -4.569 2.427 1.00 0.00 C ATOM 259 O ASP A 75 1.440 -5.503 3.027 1.00 0.00 O ATOM 260 CB ASP A 75 -0.011 -2.669 3.610 1.00 0.00 C ATOM 261 CG ASP A 75 0.248 -1.241 4.069 1.00 0.00 C ATOM 262 OD1 ASP A 75 1.033 -1.063 5.037 1.00 0.00 O ATOM 263 OD2 ASP A 75 -0.326 -0.309 3.447 1.00 0.00 O ATOM 0 H ASP A 75 0.851 -2.575 0.879 1.00 0.00 H new ATOM 0 HA ASP A 75 2.096 -3.093 3.475 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -0.898 -2.706 2.977 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -0.205 -3.311 4.469 1.00 0.00 H new ATOM 268 N LYS A 76 0.028 -4.701 1.406 1.00 0.00 N ATOM 269 CA LYS A 76 -0.685 -5.897 1.025 1.00 0.00 C ATOM 270 C LYS A 76 -1.301 -6.583 2.197 1.00 0.00 C ATOM 271 O LYS A 76 -0.862 -7.643 2.642 1.00 0.00 O ATOM 272 CB LYS A 76 -0.060 -6.873 -0.010 1.00 0.00 C ATOM 273 CG LYS A 76 1.464 -7.060 -0.045 1.00 0.00 C ATOM 274 CD LYS A 76 2.001 -8.089 0.959 1.00 0.00 C ATOM 275 CE LYS A 76 3.508 -8.329 0.829 1.00 0.00 C ATOM 276 NZ LYS A 76 3.820 -8.949 -0.477 1.00 0.00 N ATOM 0 H LYS A 76 -0.205 -3.912 0.803 1.00 0.00 H new ATOM 0 HA LYS A 76 -1.472 -5.474 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -0.506 -7.854 0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -0.372 -6.543 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 76 1.757 -7.364 -1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.940 -6.099 0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.780 -7.750 1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 76 1.476 -9.034 0.818 1.00 0.00 H new ATOM 0 HE2 LYS A 76 4.043 -7.384 0.928 1.00 0.00 H new ATOM 0 HE3 LYS A 76 3.851 -8.975 1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 4.791 -9.321 -0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 3.154 -9.727 -0.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 3.734 -8.236 -1.229 1.00 0.00 H new ATOM 290 N LEU A 77 -2.388 -5.952 2.694 1.00 0.00 N ATOM 291 CA LEU A 77 -3.208 -6.506 3.732 1.00 0.00 C ATOM 292 C LEU A 77 -4.188 -7.379 3.046 1.00 0.00 C ATOM 293 O LEU A 77 -4.592 -8.417 3.569 1.00 0.00 O ATOM 294 CB LEU A 77 -4.043 -5.463 4.501 1.00 0.00 C ATOM 295 CG LEU A 77 -3.250 -4.367 5.229 1.00 0.00 C ATOM 296 CD1 LEU A 77 -4.161 -3.695 6.271 1.00 0.00 C ATOM 297 CD2 LEU A 77 -1.961 -4.907 5.860 1.00 0.00 C ATOM 0 H LEU A 77 -2.702 -5.038 2.367 1.00 0.00 H new ATOM 0 HA LEU A 77 -2.551 -6.999 4.448 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.725 -4.984 3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -4.656 -5.987 5.234 1.00 0.00 H new ATOM 0 HG LEU A 77 -2.933 -3.621 4.500 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -3.605 -2.916 6.792 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -5.022 -3.253 5.770 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -4.502 -4.440 6.990 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.435 -4.096 6.363 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.208 -5.683 6.584 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -1.323 -5.326 5.082 1.00 0.00 H new ATOM 309 N ARG A 78 -4.561 -6.916 1.834 1.00 0.00 N ATOM 310 CA ARG A 78 -5.424 -7.513 0.847 1.00 0.00 C ATOM 311 C ARG A 78 -6.884 -7.481 1.253 1.00 0.00 C ATOM 312 O ARG A 78 -7.198 -7.801 2.398 1.00 0.00 O ATOM 313 CB ARG A 78 -5.038 -8.948 0.465 1.00 0.00 C ATOM 314 CG ARG A 78 -3.699 -9.029 -0.282 1.00 0.00 C ATOM 315 CD ARG A 78 -3.334 -10.451 -0.712 1.00 0.00 C ATOM 316 NE ARG A 78 -3.186 -11.279 0.519 1.00 0.00 N ATOM 317 CZ ARG A 78 -2.971 -12.624 0.433 1.00 0.00 C ATOM 318 NH1 ARG A 78 -2.864 -13.229 -0.786 1.00 0.00 N ATOM 319 NH2 ARG A 78 -2.864 -13.367 1.573 1.00 0.00 N ATOM 0 H ARG A 78 -4.215 -6.014 1.508 1.00 0.00 H new ATOM 0 HA ARG A 78 -5.283 -6.887 -0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -4.982 -9.556 1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -5.823 -9.376 -0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -3.743 -8.390 -1.164 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -2.909 -8.636 0.358 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -4.108 -10.864 -1.359 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -2.407 -10.450 -1.285 1.00 0.00 H new ATOM 0 HE ARG A 78 -3.246 -10.835 1.436 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -2.945 -12.675 -1.639 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -2.703 -14.235 -0.844 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -2.945 -12.917 2.485 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -2.703 -14.372 1.513 1.00 0.00 H new ATOM 333 N PRO A 79 -7.849 -7.144 0.406 1.00 0.00 N ATOM 334 CA PRO A 79 -7.719 -6.843 -0.999 1.00 0.00 C ATOM 335 C PRO A 79 -7.261 -5.417 -1.126 1.00 0.00 C ATOM 336 O PRO A 79 -6.576 -5.121 -2.103 1.00 0.00 O ATOM 337 CB PRO A 79 -9.133 -7.007 -1.566 1.00 0.00 C ATOM 338 CG PRO A 79 -10.068 -6.834 -0.365 1.00 0.00 C ATOM 339 CD PRO A 79 -9.228 -7.344 0.806 1.00 0.00 C ATOM 0 HA PRO A 79 -7.006 -7.480 -1.522 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -9.338 -6.263 -2.335 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -9.261 -7.986 -2.028 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -10.360 -5.793 -0.228 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -10.986 -7.409 -0.483 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -9.455 -6.796 1.721 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -9.430 -8.396 1.006 1.00 0.00 H new ATOM 347 N HIS A 80 -7.623 -4.542 -0.166 1.00 0.00 N ATOM 348 CA HIS A 80 -7.178 -3.183 -0.141 1.00 0.00 C ATOM 349 C HIS A 80 -6.080 -3.097 0.857 1.00 0.00 C ATOM 350 O HIS A 80 -6.042 -3.868 1.815 1.00 0.00 O ATOM 351 CB HIS A 80 -8.301 -2.216 0.272 1.00 0.00 C ATOM 352 CG HIS A 80 -9.216 -2.771 1.330 1.00 0.00 C ATOM 353 ND1 HIS A 80 -8.924 -2.876 2.674 1.00 0.00 N ATOM 354 CD2 HIS A 80 -10.462 -3.299 1.184 1.00 0.00 C ATOM 355 CE1 HIS A 80 -9.996 -3.458 3.265 1.00 0.00 C ATOM 356 NE2 HIS A 80 -10.954 -3.734 2.400 1.00 0.00 N ATOM 0 H HIS A 80 -8.239 -4.787 0.609 1.00 0.00 H new ATOM 0 HA HIS A 80 -6.850 -2.897 -1.141 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -7.856 -1.291 0.638 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -8.891 -1.960 -0.608 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -10.993 -3.368 0.246 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -10.059 -3.671 4.322 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -11.856 -4.171 2.587 1.00 0.00 H new ATOM 364 N CYS A 81 -5.159 -2.136 0.641 1.00 0.00 N ATOM 365 CA CYS A 81 -4.086 -1.903 1.563 1.00 0.00 C ATOM 366 C CYS A 81 -4.446 -0.649 2.288 1.00 0.00 C ATOM 367 O CYS A 81 -5.466 -0.033 1.988 1.00 0.00 O ATOM 368 CB CYS A 81 -2.746 -1.671 0.856 1.00 0.00 C ATOM 369 SG CYS A 81 -2.838 -0.157 -0.112 1.00 0.00 S ATOM 0 H CYS A 81 -5.158 -1.520 -0.172 1.00 0.00 H new ATOM 0 HA CYS A 81 -3.965 -2.771 2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -1.943 -1.599 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -2.512 -2.516 0.209 1.00 0.00 H new ATOM 374 N GLN A 82 -3.597 -0.236 3.254 1.00 0.00 N ATOM 375 CA GLN A 82 -3.842 0.906 4.098 1.00 0.00 C ATOM 376 C GLN A 82 -3.740 2.227 3.384 1.00 0.00 C ATOM 377 O GLN A 82 -4.300 3.213 3.861 1.00 0.00 O ATOM 378 CB GLN A 82 -2.874 0.965 5.295 1.00 0.00 C ATOM 379 CG GLN A 82 -2.919 -0.321 6.122 1.00 0.00 C ATOM 380 CD GLN A 82 -1.798 -0.321 7.160 1.00 0.00 C ATOM 381 OE1 GLN A 82 -1.348 0.723 7.643 1.00 0.00 O ATOM 382 NE2 GLN A 82 -1.347 -1.570 7.495 1.00 0.00 N ATOM 0 H GLN A 82 -2.715 -0.708 3.455 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.869 0.760 4.434 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -1.859 1.131 4.934 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -3.130 1.814 5.928 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -3.885 -0.408 6.619 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -2.818 -1.187 5.467 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -1.760 -2.395 7.060 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -0.598 -1.675 8.179 1.00 0.00 H new ATOM 391 N GLN A 83 -3.026 2.278 2.236 1.00 0.00 N ATOM 392 CA GLN A 83 -2.962 3.437 1.404 1.00 0.00 C ATOM 393 C GLN A 83 -4.279 3.691 0.735 1.00 0.00 C ATOM 394 O GLN A 83 -4.864 4.756 0.928 1.00 0.00 O ATOM 395 CB GLN A 83 -1.859 3.394 0.376 1.00 0.00 C ATOM 396 CG GLN A 83 -0.430 3.291 0.928 1.00 0.00 C ATOM 397 CD GLN A 83 -0.016 4.633 1.531 1.00 0.00 C ATOM 398 OE1 GLN A 83 -0.195 5.695 0.923 1.00 0.00 O ATOM 399 NE2 GLN A 83 0.567 4.563 2.766 1.00 0.00 N ATOM 0 H GLN A 83 -2.482 1.491 1.883 1.00 0.00 H new ATOM 0 HA GLN A 83 -2.725 4.263 2.075 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -2.035 2.543 -0.282 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -1.926 4.292 -0.238 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.377 2.509 1.685 1.00 0.00 H new ATOM 0 HG3 GLN A 83 0.259 3.011 0.131 1.00 0.00 H new ATOM 0 HE21 GLN A 83 0.690 3.659 3.222 1.00 0.00 H new ATOM 0 HE22 GLN A 83 0.879 5.415 3.232 1.00 0.00 H new ATOM 408 N CYS A 84 -4.791 2.731 -0.076 1.00 0.00 N ATOM 409 CA CYS A 84 -5.999 2.892 -0.778 1.00 0.00 C ATOM 410 C CYS A 84 -7.260 2.592 -0.030 1.00 0.00 C ATOM 411 O CYS A 84 -8.337 2.703 -0.605 1.00 0.00 O ATOM 412 CB CYS A 84 -5.947 2.043 -2.020 1.00 0.00 C ATOM 413 SG CYS A 84 -4.253 1.708 -2.648 1.00 0.00 S ATOM 0 H CYS A 84 -4.339 1.830 -0.233 1.00 0.00 H new ATOM 0 HA CYS A 84 -6.061 3.960 -0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -6.439 1.092 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -6.520 2.536 -2.805 1.00 0.00 H new ATOM 418 N THR A 85 -7.191 2.249 1.273 1.00 0.00 N ATOM 419 CA THR A 85 -8.368 2.334 2.093 1.00 0.00 C ATOM 420 C THR A 85 -8.562 3.795 2.391 1.00 0.00 C ATOM 421 O THR A 85 -9.692 4.279 2.456 1.00 0.00 O ATOM 422 CB THR A 85 -8.261 1.555 3.386 1.00 0.00 C ATOM 423 OG1 THR A 85 -8.094 0.181 3.082 1.00 0.00 O ATOM 424 CG2 THR A 85 -9.525 1.694 4.255 1.00 0.00 C ATOM 0 H THR A 85 -6.350 1.923 1.748 1.00 0.00 H new ATOM 0 HA THR A 85 -9.210 1.894 1.559 1.00 0.00 H new ATOM 0 HB THR A 85 -7.412 1.955 3.940 1.00 0.00 H new ATOM 0 HG1 THR A 85 -7.204 0.037 2.698 1.00 0.00 H new ATOM 0 HG21 THR A 85 -9.401 1.118 5.172 1.00 0.00 H new ATOM 0 HG22 THR A 85 -9.682 2.744 4.504 1.00 0.00 H new ATOM 0 HG23 THR A 85 -10.388 1.319 3.705 1.00 0.00 H new ATOM 432 N LYS A 86 -7.436 4.521 2.580 1.00 0.00 N ATOM 433 CA LYS A 86 -7.441 5.903 2.952 1.00 0.00 C ATOM 434 C LYS A 86 -7.819 6.825 1.825 1.00 0.00 C ATOM 435 O LYS A 86 -8.581 7.760 2.070 1.00 0.00 O ATOM 436 CB LYS A 86 -6.136 6.367 3.595 1.00 0.00 C ATOM 437 CG LYS A 86 -6.291 7.584 4.519 1.00 0.00 C ATOM 438 CD LYS A 86 -4.989 7.942 5.247 1.00 0.00 C ATOM 439 CE LYS A 86 -5.162 9.111 6.221 1.00 0.00 C ATOM 440 NZ LYS A 86 -3.888 9.389 6.918 1.00 0.00 N ATOM 0 H LYS A 86 -6.499 4.132 2.470 1.00 0.00 H new ATOM 0 HA LYS A 86 -8.222 5.966 3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -5.712 5.542 4.167 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -5.422 6.610 2.808 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -6.622 8.441 3.932 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -7.070 7.381 5.254 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -4.630 7.069 5.793 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -4.224 8.196 4.513 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -5.490 9.999 5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -5.939 8.876 6.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -4.018 10.184 7.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -3.591 8.545 7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -3.157 9.634 6.220 1.00 0.00 H new ATOM 454 N THR A 87 -7.318 6.611 0.573 1.00 0.00 N ATOM 455 CA THR A 87 -7.695 7.489 -0.502 1.00 0.00 C ATOM 456 C THR A 87 -8.950 6.940 -1.111 1.00 0.00 C ATOM 457 O THR A 87 -9.773 7.699 -1.621 1.00 0.00 O ATOM 458 CB THR A 87 -6.613 7.756 -1.534 1.00 0.00 C ATOM 459 OG1 THR A 87 -7.163 8.361 -2.694 1.00 0.00 O ATOM 460 CG2 THR A 87 -5.860 6.478 -1.926 1.00 0.00 C ATOM 0 H THR A 87 -6.678 5.859 0.319 1.00 0.00 H new ATOM 0 HA THR A 87 -7.865 8.481 -0.083 1.00 0.00 H new ATOM 0 HB THR A 87 -5.899 8.439 -1.073 1.00 0.00 H new ATOM 0 HG1 THR A 87 -6.450 8.526 -3.346 1.00 0.00 H new ATOM 0 HG21 THR A 87 -5.096 6.718 -2.666 1.00 0.00 H new ATOM 0 HG22 THR A 87 -5.387 6.049 -1.043 1.00 0.00 H new ATOM 0 HG23 THR A 87 -6.561 5.758 -2.348 1.00 0.00 H new ATOM 468 N GLY A 88 -9.144 5.602 -1.032 1.00 0.00 N ATOM 469 CA GLY A 88 -10.359 5.001 -1.490 1.00 0.00 C ATOM 470 C GLY A 88 -10.110 4.553 -2.882 1.00 0.00 C ATOM 471 O GLY A 88 -10.993 4.668 -3.731 1.00 0.00 O ATOM 0 H GLY A 88 -8.462 4.945 -0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -10.638 4.160 -0.856 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -11.182 5.715 -1.454 1.00 0.00 H new ATOM 475 N VAL A 89 -8.884 4.015 -3.129 1.00 0.00 N ATOM 476 CA VAL A 89 -8.540 3.430 -4.400 1.00 0.00 C ATOM 477 C VAL A 89 -8.439 2.022 -4.222 1.00 0.00 C ATOM 478 O VAL A 89 -7.466 1.415 -4.654 1.00 0.00 O ATOM 479 CB VAL A 89 -7.363 3.932 -5.232 1.00 0.00 C ATOM 480 CG1 VAL A 89 -7.681 5.373 -5.152 1.00 0.00 C ATOM 481 CG2 VAL A 89 -5.894 3.814 -4.798 1.00 0.00 C ATOM 0 H VAL A 89 -8.131 3.988 -2.441 1.00 0.00 H new ATOM 0 HA VAL A 89 -9.361 3.776 -5.028 1.00 0.00 H new ATOM 0 HB VAL A 89 -7.332 3.341 -6.147 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -6.933 5.942 -5.704 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -8.665 5.553 -5.584 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -7.680 5.688 -4.109 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -5.252 4.246 -5.565 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -5.748 4.348 -3.859 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -5.638 2.763 -4.661 1.00 0.00 H new ATOM 491 N ALA A 90 -9.462 1.447 -3.583 1.00 0.00 N ATOM 492 CA ALA A 90 -9.369 0.067 -3.372 1.00 0.00 C ATOM 493 C ALA A 90 -9.766 -0.525 -4.720 1.00 0.00 C ATOM 494 O ALA A 90 -9.410 -1.652 -5.057 1.00 0.00 O ATOM 495 CB ALA A 90 -10.363 -0.474 -2.347 1.00 0.00 C ATOM 0 H ALA A 90 -10.301 1.911 -3.235 1.00 0.00 H new ATOM 0 HA ALA A 90 -8.374 -0.181 -3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -10.227 -1.550 -2.241 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -10.193 0.010 -1.385 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -11.380 -0.268 -2.682 1.00 0.00 H new ATOM 501 N HIS A 91 -10.497 0.295 -5.531 1.00 0.00 N ATOM 502 CA HIS A 91 -10.835 0.081 -6.902 1.00 0.00 C ATOM 503 C HIS A 91 -9.601 0.039 -7.731 1.00 0.00 C ATOM 504 O HIS A 91 -9.494 -0.838 -8.589 1.00 0.00 O ATOM 505 CB HIS A 91 -11.783 1.173 -7.451 1.00 0.00 C ATOM 506 CG HIS A 91 -11.236 2.503 -7.864 1.00 0.00 C ATOM 507 ND1 HIS A 91 -10.508 3.330 -7.050 1.00 0.00 N ATOM 508 CD2 HIS A 91 -11.449 3.210 -9.000 1.00 0.00 C ATOM 509 CE1 HIS A 91 -10.274 4.472 -7.733 1.00 0.00 C ATOM 510 NE2 HIS A 91 -10.837 4.452 -8.927 1.00 0.00 N ATOM 0 H HIS A 91 -10.875 1.176 -5.183 1.00 0.00 H new ATOM 0 HA HIS A 91 -11.358 -0.874 -6.957 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -12.296 0.751 -8.315 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -12.540 1.357 -6.689 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -12.018 2.855 -9.847 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -9.697 5.300 -7.349 1.00 0.00 H new ATOM 0 HE2 HIS A 91 -10.825 5.185 -9.636 1.00 0.00 H new ATOM 518 N LEU A 92 -8.628 0.967 -7.478 1.00 0.00 N ATOM 519 CA LEU A 92 -7.369 0.848 -8.213 1.00 0.00 C ATOM 520 C LEU A 92 -6.369 -0.008 -7.522 1.00 0.00 C ATOM 521 O LEU A 92 -5.210 -0.075 -7.931 1.00 0.00 O ATOM 522 CB LEU A 92 -6.634 2.154 -8.578 1.00 0.00 C ATOM 523 CG LEU A 92 -7.508 3.172 -9.325 1.00 0.00 C ATOM 524 CD1 LEU A 92 -6.669 4.340 -9.873 1.00 0.00 C ATOM 525 CD2 LEU A 92 -8.343 2.490 -10.422 1.00 0.00 C ATOM 0 H LEU A 92 -8.696 1.743 -6.819 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.734 0.402 -9.138 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -6.257 2.615 -7.665 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -5.768 1.912 -9.194 1.00 0.00 H new ATOM 0 HG LEU A 92 -8.210 3.599 -8.609 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.319 5.041 -10.396 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -6.174 4.851 -9.047 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -5.919 3.956 -10.565 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -8.951 3.236 -10.933 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -7.678 2.010 -11.140 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -8.992 1.739 -9.971 1.00 0.00 H new ATOM 537 N CYS A 93 -6.811 -0.679 -6.454 1.00 0.00 N ATOM 538 CA CYS A 93 -5.907 -1.459 -5.644 1.00 0.00 C ATOM 539 C CYS A 93 -5.773 -2.826 -6.212 1.00 0.00 C ATOM 540 O CYS A 93 -6.654 -3.671 -6.067 1.00 0.00 O ATOM 541 CB CYS A 93 -6.280 -1.620 -4.162 1.00 0.00 C ATOM 542 SG CYS A 93 -4.964 -2.444 -3.245 1.00 0.00 S ATOM 0 H CYS A 93 -7.782 -0.690 -6.143 1.00 0.00 H new ATOM 0 HA CYS A 93 -4.981 -0.884 -5.669 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -6.474 -0.641 -3.724 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -7.202 -2.195 -4.077 1.00 0.00 H new ATOM 547 N HIS A 94 -4.622 -3.057 -6.865 1.00 0.00 N ATOM 548 CA HIS A 94 -4.244 -4.351 -7.331 1.00 0.00 C ATOM 549 C HIS A 94 -2.786 -4.368 -7.083 1.00 0.00 C ATOM 550 O HIS A 94 -2.131 -3.347 -7.261 1.00 0.00 O ATOM 551 CB HIS A 94 -4.448 -4.551 -8.841 1.00 0.00 C ATOM 552 CG HIS A 94 -5.878 -4.370 -9.248 1.00 0.00 C ATOM 553 ND1 HIS A 94 -6.883 -5.270 -8.970 1.00 0.00 N ATOM 554 CD2 HIS A 94 -6.483 -3.313 -9.855 1.00 0.00 C ATOM 555 CE1 HIS A 94 -8.037 -4.718 -9.421 1.00 0.00 C ATOM 556 NE2 HIS A 94 -7.845 -3.530 -9.965 1.00 0.00 N ATOM 0 H HIS A 94 -3.940 -2.328 -7.073 1.00 0.00 H new ATOM 0 HA HIS A 94 -4.837 -5.122 -6.839 1.00 0.00 H new ATOM 0 HB2 HIS A 94 -3.824 -3.843 -9.387 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -4.116 -5.551 -9.121 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -5.971 -2.428 -10.203 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -9.003 -5.195 -9.344 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -8.544 -2.911 -10.375 1.00 0.00 H new ATOM 564 N TYR A 95 -2.249 -5.526 -6.661 1.00 0.00 N ATOM 565 CA TYR A 95 -0.835 -5.638 -6.465 1.00 0.00 C ATOM 566 C TYR A 95 -0.341 -6.471 -7.574 1.00 0.00 C ATOM 567 O TYR A 95 -0.863 -7.553 -7.839 1.00 0.00 O ATOM 568 CB TYR A 95 -0.335 -6.332 -5.193 1.00 0.00 C ATOM 569 CG TYR A 95 -1.152 -5.903 -4.012 1.00 0.00 C ATOM 570 CD1 TYR A 95 -2.369 -6.530 -3.782 1.00 0.00 C ATOM 571 CD2 TYR A 95 -0.756 -4.892 -3.153 1.00 0.00 C ATOM 572 CE1 TYR A 95 -3.207 -6.113 -2.768 1.00 0.00 C ATOM 573 CE2 TYR A 95 -1.605 -4.476 -2.151 1.00 0.00 C ATOM 574 CZ TYR A 95 -2.819 -5.085 -1.949 1.00 0.00 C ATOM 575 OH TYR A 95 -3.660 -4.671 -0.900 1.00 0.00 O ATOM 0 H TYR A 95 -2.781 -6.372 -6.458 1.00 0.00 H new ATOM 0 HA TYR A 95 -0.479 -4.610 -6.399 1.00 0.00 H new ATOM 0 HB2 TYR A 95 -0.396 -7.414 -5.313 1.00 0.00 H new ATOM 0 HB3 TYR A 95 0.714 -6.088 -5.026 1.00 0.00 H new ATOM 0 HD1 TYR A 95 -2.665 -7.359 -4.408 1.00 0.00 H new ATOM 0 HD2 TYR A 95 0.214 -4.432 -3.268 1.00 0.00 H new ATOM 0 HE1 TYR A 95 -4.163 -6.594 -2.621 1.00 0.00 H new ATOM 0 HE2 TYR A 95 -1.310 -3.656 -1.513 1.00 0.00 H new ATOM 0 HH TYR A 95 -4.252 -3.957 -1.217 1.00 0.00 H new ATOM 585 N MET A 96 0.691 -5.962 -8.258 1.00 0.00 N ATOM 586 CA MET A 96 1.236 -6.654 -9.368 1.00 0.00 C ATOM 587 C MET A 96 2.626 -6.184 -9.626 1.00 0.00 C ATOM 588 O MET A 96 2.849 -5.010 -9.915 1.00 0.00 O ATOM 589 CB MET A 96 0.487 -6.435 -10.690 1.00 0.00 C ATOM 590 CG MET A 96 -0.374 -5.170 -10.845 1.00 0.00 C ATOM 591 SD MET A 96 -1.109 -5.098 -12.507 1.00 0.00 S ATOM 592 CE MET A 96 -2.052 -3.568 -12.273 1.00 0.00 C ATOM 0 H MET A 96 1.145 -5.074 -8.041 1.00 0.00 H new ATOM 0 HA MET A 96 1.169 -7.706 -9.089 1.00 0.00 H new ATOM 0 HB2 MET A 96 1.225 -6.434 -11.493 1.00 0.00 H new ATOM 0 HB3 MET A 96 -0.159 -7.298 -10.852 1.00 0.00 H new ATOM 0 HG2 MET A 96 -1.162 -5.165 -10.092 1.00 0.00 H new ATOM 0 HG3 MET A 96 0.237 -4.284 -10.673 1.00 0.00 H new ATOM 0 HE1 MET A 96 -2.846 -3.513 -13.018 1.00 0.00 H new ATOM 0 HE2 MET A 96 -2.489 -3.559 -11.275 1.00 0.00 H new ATOM 0 HE3 MET A 96 -1.388 -2.711 -12.386 1.00 0.00 H new ATOM 602 N GLU A 97 3.553 -7.171 -9.589 1.00 0.00 N ATOM 603 CA GLU A 97 4.845 -7.207 -10.229 1.00 0.00 C ATOM 604 C GLU A 97 5.825 -6.135 -9.850 1.00 0.00 C ATOM 605 O GLU A 97 5.633 -4.945 -10.097 1.00 0.00 O ATOM 606 CB GLU A 97 4.741 -7.278 -11.768 1.00 0.00 C ATOM 607 CG GLU A 97 5.980 -7.870 -12.459 1.00 0.00 C ATOM 608 CD GLU A 97 6.147 -9.325 -12.034 1.00 0.00 C ATOM 609 OE1 GLU A 97 5.233 -10.139 -12.328 1.00 0.00 O ATOM 610 OE2 GLU A 97 7.196 -9.638 -11.409 1.00 0.00 O ATOM 0 H GLU A 97 3.379 -8.025 -9.059 1.00 0.00 H new ATOM 0 HA GLU A 97 5.259 -8.132 -9.828 1.00 0.00 H new ATOM 0 HB2 GLU A 97 3.870 -7.877 -12.034 1.00 0.00 H new ATOM 0 HB3 GLU A 97 4.568 -6.274 -12.156 1.00 0.00 H new ATOM 0 HG2 GLU A 97 5.872 -7.805 -13.542 1.00 0.00 H new ATOM 0 HG3 GLU A 97 6.868 -7.297 -12.192 1.00 0.00 H new ATOM 617 N GLN A 98 6.953 -6.588 -9.271 1.00 0.00 N ATOM 618 CA GLN A 98 8.057 -5.736 -8.961 1.00 0.00 C ATOM 619 C GLN A 98 8.886 -5.584 -10.197 1.00 0.00 C ATOM 620 O GLN A 98 9.001 -4.485 -10.740 1.00 0.00 O ATOM 621 CB GLN A 98 8.916 -6.303 -7.811 1.00 0.00 C ATOM 622 CG GLN A 98 10.109 -5.426 -7.416 1.00 0.00 C ATOM 623 CD GLN A 98 10.691 -6.007 -6.131 1.00 0.00 C ATOM 624 OE1 GLN A 98 10.430 -5.506 -5.029 1.00 0.00 O ATOM 625 NE2 GLN A 98 11.498 -7.098 -6.294 1.00 0.00 N ATOM 0 H GLN A 98 7.099 -7.564 -9.014 1.00 0.00 H new ATOM 0 HA GLN A 98 7.678 -4.770 -8.627 1.00 0.00 H new ATOM 0 HB2 GLN A 98 8.281 -6.446 -6.937 1.00 0.00 H new ATOM 0 HB3 GLN A 98 9.285 -7.287 -8.101 1.00 0.00 H new ATOM 0 HG2 GLN A 98 10.858 -5.417 -8.208 1.00 0.00 H new ATOM 0 HG3 GLN A 98 9.794 -4.394 -7.263 1.00 0.00 H new ATOM 0 HE21 GLN A 98 11.676 -7.466 -7.229 1.00 0.00 H new ATOM 0 HE22 GLN A 98 11.922 -7.545 -5.481 1.00 0.00 H new ATOM 634 N THR A 99 9.497 -6.699 -10.648 1.00 0.00 N ATOM 635 CA THR A 99 10.420 -6.700 -11.747 1.00 0.00 C ATOM 636 C THR A 99 9.673 -7.065 -12.995 1.00 0.00 C ATOM 637 O THR A 99 9.307 -8.218 -13.221 1.00 0.00 O ATOM 638 CB THR A 99 11.597 -7.626 -11.525 1.00 0.00 C ATOM 639 OG1 THR A 99 12.254 -7.889 -12.756 1.00 0.00 O ATOM 640 CG2 THR A 99 11.167 -8.946 -10.845 1.00 0.00 C ATOM 0 H THR A 99 9.346 -7.621 -10.239 1.00 0.00 H new ATOM 0 HA THR A 99 10.845 -5.701 -11.841 1.00 0.00 H new ATOM 0 HB THR A 99 12.293 -7.125 -10.852 1.00 0.00 H new ATOM 0 HG1 THR A 99 13.014 -8.487 -12.600 1.00 0.00 H new ATOM 0 HG21 THR A 99 12.040 -9.583 -10.703 1.00 0.00 H new ATOM 0 HG22 THR A 99 10.717 -8.727 -9.877 1.00 0.00 H new ATOM 0 HG23 THR A 99 10.441 -9.460 -11.475 1.00 0.00 H new ATOM 648 N TRP A 100 9.415 -6.054 -13.844 1.00 0.00 N ATOM 649 CA TRP A 100 8.682 -6.272 -15.054 1.00 0.00 C ATOM 650 C TRP A 100 9.645 -6.830 -16.092 1.00 0.00 C ATOM 651 O TRP A 100 10.671 -6.156 -16.372 1.00 0.00 O ATOM 652 CB TRP A 100 8.049 -4.987 -15.608 1.00 0.00 C ATOM 653 CG TRP A 100 7.143 -4.327 -14.601 1.00 0.00 C ATOM 654 CD1 TRP A 100 5.838 -4.600 -14.308 1.00 0.00 C ATOM 655 CD2 TRP A 100 7.546 -3.267 -13.718 1.00 0.00 C ATOM 656 NE1 TRP A 100 5.402 -3.775 -13.301 1.00 0.00 N ATOM 657 CE2 TRP A 100 6.441 -2.950 -12.928 1.00 0.00 C ATOM 658 CE3 TRP A 100 8.737 -2.613 -13.575 1.00 0.00 C ATOM 659 CZ2 TRP A 100 6.509 -1.966 -11.987 1.00 0.00 C ATOM 660 CZ3 TRP A 100 8.804 -1.616 -12.625 1.00 0.00 C ATOM 661 CH2 TRP A 100 7.707 -1.296 -11.847 1.00 0.00 C ATOM 0 H TRP A 100 9.712 -5.090 -13.694 1.00 0.00 H new ATOM 0 HA TRP A 100 7.868 -6.963 -14.835 1.00 0.00 H new ATOM 0 HB2 TRP A 100 8.836 -4.291 -15.899 1.00 0.00 H new ATOM 0 HB3 TRP A 100 7.481 -5.221 -16.508 1.00 0.00 H new ATOM 0 HD1 TRP A 100 5.237 -5.353 -14.796 1.00 0.00 H new ATOM 0 HE1 TRP A 100 4.466 -3.773 -12.897 1.00 0.00 H new ATOM 0 HE3 TRP A 100 9.593 -2.867 -14.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 100 5.655 -1.720 -11.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 100 9.729 -1.076 -12.486 1.00 0.00 H new ATOM 0 HH2 TRP A 100 7.789 -0.506 -11.115 1.00 0.00 H new TER 672 TRP A 100 HETATM 673 ZN ZN A 127 -0.760 0.160 -1.463 1.00 0.00 ZN HETATM 674 ZN ZN A 128 -3.414 -0.642 -2.490 1.00 0.00 ZN