USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=11 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+ -148:sc= 0.0779 (180deg=-0.23) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -161:sc= -0.0207 (180deg=-0.554) 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+ -176:sc= 0 (180deg=-0.00577) 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= -0.675 K(o=-0.68,f=-4.9!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -129:sc= 0 (180deg=-0.0529) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) 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 180:sc= 0 USER MOD Single : A 46 SER OG : rot -12:sc= 1.47 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 88:sc= 1.39 USER MOD Single : A 55 ASN : amide:sc= 0.075 K(o=0.075,f=-5.8!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.26 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.76! C(o=-2.8!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.644 8.373 9.585 1.00 0.00 N ATOM 2 CA LEU A 1 -3.505 8.751 8.189 1.00 0.00 C ATOM 3 C LEU A 1 -2.209 8.158 7.631 1.00 0.00 C ATOM 4 O LEU A 1 -1.375 8.882 7.090 1.00 0.00 O ATOM 5 CB LEU A 1 -3.604 10.269 8.033 1.00 0.00 C ATOM 6 CG LEU A 1 -4.968 10.888 8.345 1.00 0.00 C ATOM 7 CD1 LEU A 1 -4.833 12.377 8.672 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.957 10.639 7.205 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.652 8.271 9.818 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.157 7.469 9.750 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.222 9.108 10.187 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.324 8.339 7.599 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -2.861 10.730 8.683 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -3.336 10.527 7.009 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.370 10.399 9.232 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -5.817 12.792 8.890 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -4.186 12.502 9.540 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.400 12.899 7.819 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -6.918 11.089 7.452 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.573 11.084 6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.085 9.566 7.062 1.00 0.00 H new ATOM 20 N LYS A 2 -2.082 6.848 7.783 1.00 0.00 N ATOM 21 CA LYS A 2 -0.902 6.151 7.301 1.00 0.00 C ATOM 22 C LYS A 2 -1.308 4.773 6.774 1.00 0.00 C ATOM 23 O LYS A 2 -1.830 3.948 7.521 1.00 0.00 O ATOM 24 CB LYS A 2 0.172 6.100 8.390 1.00 0.00 C ATOM 25 CG LYS A 2 1.511 5.629 7.818 1.00 0.00 C ATOM 26 CD LYS A 2 2.141 4.555 8.708 1.00 0.00 C ATOM 27 CE LYS A 2 1.463 3.200 8.494 1.00 0.00 C ATOM 28 NZ LYS A 2 2.182 2.139 9.234 1.00 0.00 N ATOM 0 H LYS A 2 -2.776 6.251 8.233 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.454 6.692 6.468 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.290 7.088 8.836 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.144 5.427 9.187 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.362 5.232 6.814 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.190 6.477 7.729 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.205 4.472 8.487 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.055 4.848 9.754 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.427 3.248 8.830 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.443 2.961 7.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.709 1.226 9.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.163 2.083 8.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.179 2.361 10.250 1.00 0.00 H new ATOM 42 N CYS A 3 -1.054 4.568 5.490 1.00 0.00 N ATOM 43 CA CYS A 3 -1.388 3.305 4.854 1.00 0.00 C ATOM 44 C CYS A 3 -0.099 2.688 4.306 1.00 0.00 C ATOM 45 O CYS A 3 0.863 3.401 4.023 1.00 0.00 O ATOM 46 CB CYS A 3 -2.444 3.483 3.762 1.00 0.00 C ATOM 47 SG CYS A 3 -3.867 4.534 4.234 1.00 0.00 S ATOM 0 H CYS A 3 -0.621 5.255 4.873 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.830 2.631 5.588 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.967 3.915 2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.816 2.500 3.473 1.00 0.00 H new ATOM 52 N LYS A 4 -0.122 1.370 4.172 1.00 0.00 N ATOM 53 CA LYS A 4 1.032 0.650 3.663 1.00 0.00 C ATOM 54 C LYS A 4 0.759 0.209 2.223 1.00 0.00 C ATOM 55 O LYS A 4 -0.374 0.287 1.751 1.00 0.00 O ATOM 56 CB LYS A 4 1.400 -0.503 4.599 1.00 0.00 C ATOM 57 CG LYS A 4 1.629 0.001 6.026 1.00 0.00 C ATOM 58 CD LYS A 4 2.615 -0.898 6.774 1.00 0.00 C ATOM 59 CE LYS A 4 2.126 -2.348 6.797 1.00 0.00 C ATOM 60 NZ LYS A 4 2.841 -3.119 7.838 1.00 0.00 N ATOM 0 H LYS A 4 -0.922 0.782 4.407 1.00 0.00 H new ATOM 0 HA LYS A 4 1.906 1.301 3.637 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.604 -1.247 4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.300 -0.998 4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.011 1.021 5.998 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.680 0.031 6.562 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.593 -0.848 6.296 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.740 -0.536 7.795 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.053 -2.373 6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.286 -2.807 5.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.750 -4.136 7.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.847 -2.855 7.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.430 -2.909 8.770 1.00 0.00 H new ATOM 74 N LYS A 5 1.817 -0.243 1.566 1.00 0.00 N ATOM 75 CA LYS A 5 1.705 -0.696 0.190 1.00 0.00 C ATOM 76 C LYS A 5 1.676 -2.226 0.161 1.00 0.00 C ATOM 77 O LYS A 5 0.773 -2.844 0.722 1.00 0.00 O ATOM 78 CB LYS A 5 2.816 -0.086 -0.667 1.00 0.00 C ATOM 79 CG LYS A 5 2.684 1.437 -0.733 1.00 0.00 C ATOM 80 CD LYS A 5 3.490 2.007 -1.902 1.00 0.00 C ATOM 81 CE LYS A 5 3.348 3.529 -1.974 1.00 0.00 C ATOM 82 NZ LYS A 5 4.140 4.070 -3.101 1.00 0.00 N ATOM 0 H LYS A 5 2.755 -0.305 1.961 1.00 0.00 H new ATOM 0 HA LYS A 5 0.769 -0.351 -0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.788 -0.353 -0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.774 -0.502 -1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.635 1.710 -0.843 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.032 1.877 0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.541 1.741 -1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.148 1.561 -2.836 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.299 3.797 -2.097 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.683 3.976 -1.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.033 5.104 -3.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.143 3.830 -2.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.801 3.657 -3.993 1.00 0.00 H new ATOM 96 N LEU A 6 2.677 -2.792 -0.497 1.00 0.00 N ATOM 97 CA LEU A 6 2.777 -4.238 -0.606 1.00 0.00 C ATOM 98 C LEU A 6 4.135 -4.692 -0.066 1.00 0.00 C ATOM 99 O LEU A 6 4.984 -3.865 0.265 1.00 0.00 O ATOM 100 CB LEU A 6 2.506 -4.687 -2.043 1.00 0.00 C ATOM 101 CG LEU A 6 1.053 -4.594 -2.512 1.00 0.00 C ATOM 102 CD1 LEU A 6 0.784 -3.255 -3.203 1.00 0.00 C ATOM 103 CD2 LEU A 6 0.687 -5.782 -3.404 1.00 0.00 C ATOM 0 H LEU A 6 3.425 -2.276 -0.960 1.00 0.00 H new ATOM 0 HA LEU A 6 2.013 -4.720 0.004 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.122 -4.087 -2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.835 -5.721 -2.148 1.00 0.00 H new ATOM 0 HG LEU A 6 0.408 -4.639 -1.634 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.256 -3.215 -3.527 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.979 -2.440 -2.506 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.438 -3.155 -4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.351 -5.691 -3.723 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.336 -5.793 -4.279 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.815 -6.709 -2.846 1.00 0.00 H new ATOM 115 N VAL A 7 4.297 -6.005 0.008 1.00 0.00 N ATOM 116 CA VAL A 7 5.537 -6.579 0.503 1.00 0.00 C ATOM 117 C VAL A 7 6.718 -5.939 -0.229 1.00 0.00 C ATOM 118 O VAL A 7 6.563 -5.426 -1.336 1.00 0.00 O ATOM 119 CB VAL A 7 5.501 -8.102 0.362 1.00 0.00 C ATOM 120 CG1 VAL A 7 6.657 -8.600 -0.509 1.00 0.00 C ATOM 121 CG2 VAL A 7 5.516 -8.780 1.733 1.00 0.00 C ATOM 0 H VAL A 7 3.590 -6.688 -0.266 1.00 0.00 H new ATOM 0 HA VAL A 7 5.659 -6.367 1.565 1.00 0.00 H new ATOM 0 HB VAL A 7 4.568 -8.370 -0.134 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.608 -9.686 -0.593 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.582 -8.156 -1.501 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.605 -8.314 -0.054 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.490 -9.862 1.604 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.424 -8.500 2.267 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.645 -8.462 2.306 1.00 0.00 H new ATOM 131 N PRO A 8 7.903 -5.990 0.437 1.00 0.00 N ATOM 132 CA PRO A 8 8.000 -6.615 1.745 1.00 0.00 C ATOM 133 C PRO A 8 7.390 -5.720 2.827 1.00 0.00 C ATOM 134 O PRO A 8 6.511 -6.152 3.571 1.00 0.00 O ATOM 135 CB PRO A 8 9.484 -6.869 1.951 1.00 0.00 C ATOM 136 CG PRO A 8 10.203 -5.962 0.965 1.00 0.00 C ATOM 137 CD PRO A 8 9.177 -5.455 -0.035 1.00 0.00 C ATOM 0 HA PRO A 8 7.438 -7.547 1.809 1.00 0.00 H new ATOM 0 HB2 PRO A 8 9.780 -6.644 2.976 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.730 -7.915 1.770 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.673 -5.128 1.486 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.997 -6.507 0.454 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.161 -4.366 -0.068 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.403 -5.801 -1.044 1.00 0.00 H new ATOM 145 N LEU A 9 7.882 -4.491 2.879 1.00 0.00 N ATOM 146 CA LEU A 9 7.397 -3.532 3.857 1.00 0.00 C ATOM 147 C LEU A 9 7.720 -2.115 3.379 1.00 0.00 C ATOM 148 O LEU A 9 8.879 -1.704 3.383 1.00 0.00 O ATOM 149 CB LEU A 9 7.953 -3.855 5.245 1.00 0.00 C ATOM 150 CG LEU A 9 7.019 -3.575 6.424 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.485 -2.142 6.373 1.00 0.00 C ATOM 152 CD2 LEU A 9 5.890 -4.606 6.485 1.00 0.00 C ATOM 0 H LEU A 9 8.611 -4.137 2.260 1.00 0.00 H new ATOM 0 HA LEU A 9 6.313 -3.598 3.950 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.228 -4.909 5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.870 -3.283 5.390 1.00 0.00 H new ATOM 0 HG LEU A 9 7.593 -3.671 7.345 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.824 -1.970 7.222 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.319 -1.441 6.414 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.931 -1.993 5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.240 -4.384 7.332 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.310 -4.566 5.563 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.314 -5.603 6.604 1.00 0.00 H new ATOM 164 N PHE A 10 6.673 -1.407 2.980 1.00 0.00 N ATOM 165 CA PHE A 10 6.831 -0.045 2.500 1.00 0.00 C ATOM 166 C PHE A 10 5.711 0.855 3.027 1.00 0.00 C ATOM 167 O PHE A 10 4.592 0.821 2.519 1.00 0.00 O ATOM 168 CB PHE A 10 6.751 -0.096 0.973 1.00 0.00 C ATOM 169 CG PHE A 10 7.245 1.176 0.281 1.00 0.00 C ATOM 170 CD1 PHE A 10 6.428 2.260 0.187 1.00 0.00 C ATOM 171 CD2 PHE A 10 8.500 1.223 -0.241 1.00 0.00 C ATOM 172 CE1 PHE A 10 6.886 3.440 -0.455 1.00 0.00 C ATOM 173 CE2 PHE A 10 8.958 2.404 -0.884 1.00 0.00 C ATOM 174 CZ PHE A 10 8.141 3.487 -0.977 1.00 0.00 C ATOM 0 H PHE A 10 5.713 -1.751 2.979 1.00 0.00 H new ATOM 0 HA PHE A 10 7.782 0.363 2.844 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.338 -0.942 0.617 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.717 -0.279 0.679 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.431 2.222 0.601 1.00 0.00 H new ATOM 0 HD2 PHE A 10 9.148 0.362 -0.167 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.238 4.301 -0.529 1.00 0.00 H new ATOM 0 HE2 PHE A 10 9.954 2.442 -1.299 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.489 4.385 -1.466 1.00 0.00 H new ATOM 184 N SER A 11 6.053 1.639 4.039 1.00 0.00 N ATOM 185 CA SER A 11 5.091 2.546 4.641 1.00 0.00 C ATOM 186 C SER A 11 4.993 3.829 3.813 1.00 0.00 C ATOM 187 O SER A 11 5.991 4.300 3.270 1.00 0.00 O ATOM 188 CB SER A 11 5.472 2.875 6.085 1.00 0.00 C ATOM 189 OG SER A 11 6.752 3.494 6.172 1.00 0.00 O ATOM 0 H SER A 11 6.983 1.665 4.457 1.00 0.00 H new ATOM 0 HA SER A 11 4.119 2.053 4.654 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.720 3.535 6.517 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.471 1.960 6.678 1.00 0.00 H new ATOM 0 HG SER A 11 6.958 3.690 7.110 1.00 0.00 H new ATOM 195 N LYS A 12 3.780 4.359 3.742 1.00 0.00 N ATOM 196 CA LYS A 12 3.539 5.578 2.989 1.00 0.00 C ATOM 197 C LYS A 12 2.437 6.387 3.677 1.00 0.00 C ATOM 198 O LYS A 12 1.387 5.846 4.020 1.00 0.00 O ATOM 199 CB LYS A 12 3.240 5.253 1.524 1.00 0.00 C ATOM 200 CG LYS A 12 3.007 6.531 0.716 1.00 0.00 C ATOM 201 CD LYS A 12 4.323 7.270 0.466 1.00 0.00 C ATOM 202 CE LYS A 12 4.130 8.410 -0.536 1.00 0.00 C ATOM 203 NZ LYS A 12 4.086 7.883 -1.919 1.00 0.00 N ATOM 0 H LYS A 12 2.954 3.966 4.194 1.00 0.00 H new ATOM 0 HA LYS A 12 4.433 6.201 2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.071 4.694 1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.359 4.613 1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.539 6.283 -0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.316 7.183 1.251 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.705 7.668 1.406 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.070 6.572 0.089 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.206 8.944 -0.315 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.944 9.128 -0.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.023 8.675 -2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.950 7.336 -2.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.255 7.268 -2.030 1.00 0.00 H new ATOM 217 N THR A 13 2.714 7.670 3.857 1.00 0.00 N ATOM 218 CA THR A 13 1.760 8.559 4.497 1.00 0.00 C ATOM 219 C THR A 13 0.739 9.069 3.478 1.00 0.00 C ATOM 220 O THR A 13 1.085 9.336 2.328 1.00 0.00 O ATOM 221 CB THR A 13 2.544 9.679 5.185 1.00 0.00 C ATOM 222 OG1 THR A 13 3.346 9.000 6.147 1.00 0.00 O ATOM 223 CG2 THR A 13 1.647 10.592 6.024 1.00 0.00 C ATOM 0 H THR A 13 3.586 8.115 3.571 1.00 0.00 H new ATOM 0 HA THR A 13 1.180 8.035 5.257 1.00 0.00 H new ATOM 0 HB THR A 13 3.064 10.273 4.433 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.889 9.651 6.638 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.253 11.369 6.490 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.896 11.053 5.383 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.152 10.005 6.798 1.00 0.00 H new ATOM 231 N CYS A 14 -0.498 9.190 3.937 1.00 0.00 N ATOM 232 CA CYS A 14 -1.571 9.663 3.079 1.00 0.00 C ATOM 233 C CYS A 14 -1.506 11.191 3.027 1.00 0.00 C ATOM 234 O CYS A 14 -1.715 11.859 4.039 1.00 0.00 O ATOM 235 CB CYS A 14 -2.937 9.166 3.556 1.00 0.00 C ATOM 236 SG CYS A 14 -3.260 7.392 3.243 1.00 0.00 S ATOM 0 H CYS A 14 -0.781 8.969 4.892 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.441 9.260 2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.023 9.353 4.626 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.713 9.754 3.066 1.00 0.00 H new ATOM 241 N PRO A 15 -1.208 11.713 1.807 1.00 0.00 N ATOM 242 CA PRO A 15 -1.113 13.149 1.611 1.00 0.00 C ATOM 243 C PRO A 15 -2.501 13.792 1.584 1.00 0.00 C ATOM 244 O PRO A 15 -3.500 13.111 1.359 1.00 0.00 O ATOM 245 CB PRO A 15 -0.355 13.318 0.304 1.00 0.00 C ATOM 246 CG PRO A 15 -0.461 11.982 -0.415 1.00 0.00 C ATOM 247 CD PRO A 15 -0.954 10.952 0.588 1.00 0.00 C ATOM 0 HA PRO A 15 -0.592 13.651 2.426 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.785 14.120 -0.296 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.687 13.581 0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.149 12.055 -1.257 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.508 11.688 -0.820 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.859 10.457 0.235 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.209 10.174 0.755 1.00 0.00 H new ATOM 255 N ALA A 16 -2.518 15.096 1.818 1.00 0.00 N ATOM 256 CA ALA A 16 -3.767 15.839 1.824 1.00 0.00 C ATOM 257 C ALA A 16 -4.644 15.363 0.663 1.00 0.00 C ATOM 258 O ALA A 16 -4.181 15.274 -0.473 1.00 0.00 O ATOM 259 CB ALA A 16 -3.471 17.338 1.754 1.00 0.00 C ATOM 0 H ALA A 16 -1.687 15.657 2.005 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.316 15.659 2.748 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.408 17.895 1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.871 17.631 2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.923 17.558 0.838 1.00 0.00 H new ATOM 265 N GLY A 17 -5.894 15.070 0.989 1.00 0.00 N ATOM 266 CA GLY A 17 -6.840 14.606 -0.012 1.00 0.00 C ATOM 267 C GLY A 17 -7.331 13.194 0.311 1.00 0.00 C ATOM 268 O GLY A 17 -8.525 12.912 0.219 1.00 0.00 O ATOM 0 H GLY A 17 -6.274 15.145 1.933 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.689 15.288 -0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.369 14.615 -0.995 1.00 0.00 H new ATOM 272 N LYS A 18 -6.385 12.343 0.683 1.00 0.00 N ATOM 273 CA LYS A 18 -6.707 10.967 1.020 1.00 0.00 C ATOM 274 C LYS A 18 -6.674 10.798 2.540 1.00 0.00 C ATOM 275 O LYS A 18 -5.753 11.273 3.201 1.00 0.00 O ATOM 276 CB LYS A 18 -5.783 10.003 0.273 1.00 0.00 C ATOM 277 CG LYS A 18 -5.763 10.311 -1.225 1.00 0.00 C ATOM 278 CD LYS A 18 -4.576 9.632 -1.909 1.00 0.00 C ATOM 279 CE LYS A 18 -4.431 10.107 -3.356 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.297 9.422 -4.016 1.00 0.00 N ATOM 0 H LYS A 18 -5.396 12.580 0.758 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.717 10.721 0.694 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.773 10.076 0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.116 8.978 0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.693 9.972 -1.682 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.707 11.389 -1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.661 9.850 -1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.710 8.551 -1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.352 9.908 -3.904 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.274 11.185 -3.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.213 9.756 -4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.418 9.632 -3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.462 8.395 -4.013 1.00 0.00 H new ATOM 294 N ASN A 19 -7.691 10.119 3.050 1.00 0.00 N ATOM 295 CA ASN A 19 -7.790 9.881 4.480 1.00 0.00 C ATOM 296 C ASN A 19 -8.298 8.458 4.722 1.00 0.00 C ATOM 297 O ASN A 19 -8.705 8.121 5.832 1.00 0.00 O ATOM 298 CB ASN A 19 -8.776 10.852 5.133 1.00 0.00 C ATOM 299 CG ASN A 19 -8.244 12.286 5.088 1.00 0.00 C ATOM 300 OD1 ASN A 19 -7.050 12.534 5.119 1.00 0.00 O ATOM 301 ND2 ASN A 19 -9.194 13.213 5.013 1.00 0.00 N ATOM 0 H ASN A 19 -8.454 9.726 2.498 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.801 10.024 4.915 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.736 10.800 4.620 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.951 10.557 6.168 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.941 14.201 4.978 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.176 12.937 4.991 1.00 0.00 H new ATOM 308 N LEU A 20 -8.259 7.662 3.663 1.00 0.00 N ATOM 309 CA LEU A 20 -8.710 6.283 3.747 1.00 0.00 C ATOM 310 C LEU A 20 -7.707 5.378 3.027 1.00 0.00 C ATOM 311 O LEU A 20 -6.959 5.837 2.165 1.00 0.00 O ATOM 312 CB LEU A 20 -10.141 6.155 3.221 1.00 0.00 C ATOM 313 CG LEU A 20 -11.205 6.961 3.969 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.429 7.207 3.084 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.579 6.283 5.288 1.00 0.00 C ATOM 0 H LEU A 20 -7.922 7.946 2.743 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.746 5.956 4.786 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.151 6.460 2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.424 5.103 3.249 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.785 7.936 4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.170 7.782 3.640 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.130 7.763 2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.860 6.251 2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.337 6.876 5.800 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.973 5.287 5.086 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.694 6.202 5.919 1.00 0.00 H new ATOM 327 N CYS A 21 -7.724 4.110 3.409 1.00 0.00 N ATOM 328 CA CYS A 21 -6.825 3.137 2.811 1.00 0.00 C ATOM 329 C CYS A 21 -7.650 2.204 1.922 1.00 0.00 C ATOM 330 O CYS A 21 -8.647 1.638 2.366 1.00 0.00 O ATOM 331 CB CYS A 21 -6.039 2.365 3.874 1.00 0.00 C ATOM 332 SG CYS A 21 -5.240 3.409 5.146 1.00 0.00 S ATOM 0 H CYS A 21 -8.346 3.734 4.125 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.080 3.651 2.204 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.714 1.666 4.369 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.272 1.770 3.378 1.00 0.00 H new ATOM 337 N TYR A 22 -7.202 2.073 0.682 1.00 0.00 N ATOM 338 CA TYR A 22 -7.886 1.219 -0.274 1.00 0.00 C ATOM 339 C TYR A 22 -7.076 -0.048 -0.556 1.00 0.00 C ATOM 340 O TYR A 22 -5.851 0.004 -0.656 1.00 0.00 O ATOM 341 CB TYR A 22 -7.999 2.035 -1.564 1.00 0.00 C ATOM 342 CG TYR A 22 -6.819 1.854 -2.520 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.689 0.686 -3.243 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.883 2.860 -2.659 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.577 0.516 -4.143 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.772 2.690 -3.559 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.674 1.526 -4.256 1.00 0.00 C ATOM 348 OH TYR A 22 -3.624 1.366 -5.106 1.00 0.00 O ATOM 0 H TYR A 22 -6.374 2.544 0.317 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.858 0.912 0.113 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.917 1.755 -2.080 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.087 3.091 -1.307 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.421 -0.101 -3.134 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.984 3.774 -2.093 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.463 -0.393 -4.715 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.033 3.469 -3.678 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.061 2.168 -5.085 1.00 0.00 H new ATOM 358 N LYS A 23 -7.792 -1.156 -0.675 1.00 0.00 N ATOM 359 CA LYS A 23 -7.155 -2.434 -0.944 1.00 0.00 C ATOM 360 C LYS A 23 -8.012 -3.229 -1.930 1.00 0.00 C ATOM 361 O LYS A 23 -9.095 -3.696 -1.581 1.00 0.00 O ATOM 362 CB LYS A 23 -6.873 -3.177 0.364 1.00 0.00 C ATOM 363 CG LYS A 23 -6.826 -4.689 0.137 1.00 0.00 C ATOM 364 CD LYS A 23 -6.543 -5.432 1.444 1.00 0.00 C ATOM 365 CE LYS A 23 -7.018 -6.884 1.363 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.469 -6.971 1.645 1.00 0.00 N ATOM 0 H LYS A 23 -8.808 -1.195 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.184 -2.284 -1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.925 -2.839 0.781 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.646 -2.939 1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.775 -5.027 -0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.054 -4.926 -0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.474 -5.407 1.657 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.045 -4.927 2.270 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.809 -7.286 0.372 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.465 -7.494 2.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.775 -7.963 1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.660 -6.606 2.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.993 -6.405 0.947 1.00 0.00 H new ATOM 380 N MET A 24 -7.495 -3.359 -3.143 1.00 0.00 N ATOM 381 CA MET A 24 -8.200 -4.090 -4.183 1.00 0.00 C ATOM 382 C MET A 24 -7.631 -5.502 -4.342 1.00 0.00 C ATOM 383 O MET A 24 -6.417 -5.693 -4.305 1.00 0.00 O ATOM 384 CB MET A 24 -8.077 -3.337 -5.509 1.00 0.00 C ATOM 385 CG MET A 24 -8.987 -3.952 -6.574 1.00 0.00 C ATOM 386 SD MET A 24 -8.315 -3.649 -8.200 1.00 0.00 S ATOM 387 CE MET A 24 -7.085 -4.940 -8.272 1.00 0.00 C ATOM 0 H MET A 24 -6.596 -2.971 -3.429 1.00 0.00 H new ATOM 0 HA MET A 24 -9.249 -4.171 -3.897 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.339 -2.289 -5.362 1.00 0.00 H new ATOM 0 HB3 MET A 24 -7.042 -3.362 -5.851 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.084 -5.025 -6.406 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.987 -3.526 -6.500 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.126 -4.513 -8.564 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.990 -5.407 -7.292 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.387 -5.689 -9.004 1.00 0.00 H new ATOM 397 N PHE A 25 -8.536 -6.453 -4.515 1.00 0.00 N ATOM 398 CA PHE A 25 -8.140 -7.842 -4.680 1.00 0.00 C ATOM 399 C PHE A 25 -9.138 -8.596 -5.561 1.00 0.00 C ATOM 400 O PHE A 25 -10.183 -8.057 -5.922 1.00 0.00 O ATOM 401 CB PHE A 25 -8.131 -8.473 -3.286 1.00 0.00 C ATOM 402 CG PHE A 25 -9.456 -8.339 -2.534 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.752 -7.185 -1.878 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.338 -9.374 -2.521 1.00 0.00 C ATOM 405 CE1 PHE A 25 -10.982 -7.061 -1.179 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.568 -9.250 -1.822 1.00 0.00 C ATOM 407 CZ PHE A 25 -11.864 -8.096 -1.166 1.00 0.00 C ATOM 0 H PHE A 25 -9.542 -6.290 -4.545 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.162 -7.896 -5.158 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.883 -9.530 -3.379 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.341 -8.011 -2.694 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.052 -6.363 -1.889 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.103 -10.290 -3.042 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.217 -6.145 -0.658 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.268 -10.072 -1.811 1.00 0.00 H new ATOM 0 HZ PHE A 25 -12.800 -8.002 -0.635 1.00 0.00 H new ATOM 417 N MET A 26 -8.780 -9.830 -5.883 1.00 0.00 N ATOM 418 CA MET A 26 -9.630 -10.663 -6.715 1.00 0.00 C ATOM 419 C MET A 26 -10.536 -11.550 -5.859 1.00 0.00 C ATOM 420 O MET A 26 -10.072 -12.197 -4.921 1.00 0.00 O ATOM 421 CB MET A 26 -8.760 -11.542 -7.616 1.00 0.00 C ATOM 422 CG MET A 26 -8.463 -10.841 -8.944 1.00 0.00 C ATOM 423 SD MET A 26 -6.829 -10.122 -8.902 1.00 0.00 S ATOM 424 CE MET A 26 -6.856 -9.202 -10.431 1.00 0.00 C ATOM 0 H MET A 26 -7.912 -10.273 -5.582 1.00 0.00 H new ATOM 0 HA MET A 26 -10.259 -10.013 -7.324 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.825 -11.777 -7.108 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.266 -12.488 -7.805 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.535 -11.554 -9.765 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.206 -10.065 -9.130 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.904 -8.688 -10.563 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.018 -9.886 -11.264 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.663 -8.470 -10.401 1.00 0.00 H new ATOM 434 N VAL A 27 -11.814 -11.552 -6.212 1.00 0.00 N ATOM 435 CA VAL A 27 -12.789 -12.348 -5.487 1.00 0.00 C ATOM 436 C VAL A 27 -12.496 -13.833 -5.711 1.00 0.00 C ATOM 437 O VAL A 27 -13.202 -14.502 -6.463 1.00 0.00 O ATOM 438 CB VAL A 27 -14.206 -11.949 -5.905 1.00 0.00 C ATOM 439 CG1 VAL A 27 -14.455 -12.276 -7.379 1.00 0.00 C ATOM 440 CG2 VAL A 27 -15.251 -12.618 -5.010 1.00 0.00 C ATOM 0 H VAL A 27 -12.196 -11.015 -6.990 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.715 -12.159 -4.416 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.301 -10.870 -5.781 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.469 -11.983 -7.650 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.742 -11.732 -7.998 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.332 -13.347 -7.540 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -16.249 -12.317 -5.329 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -15.156 -13.701 -5.087 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.093 -12.313 -3.976 1.00 0.00 H new ATOM 450 N ALA A 28 -11.453 -14.305 -5.043 1.00 0.00 N ATOM 451 CA ALA A 28 -11.058 -15.698 -5.160 1.00 0.00 C ATOM 452 C ALA A 28 -9.998 -16.013 -4.103 1.00 0.00 C ATOM 453 O ALA A 28 -10.030 -17.075 -3.483 1.00 0.00 O ATOM 454 CB ALA A 28 -10.563 -15.972 -6.582 1.00 0.00 C ATOM 0 H ALA A 28 -10.870 -13.747 -4.419 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.909 -16.354 -4.980 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.267 -17.017 -6.669 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -11.362 -15.761 -7.292 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.707 -15.333 -6.799 1.00 0.00 H new ATOM 460 N ALA A 29 -9.083 -15.071 -3.929 1.00 0.00 N ATOM 461 CA ALA A 29 -8.014 -15.235 -2.958 1.00 0.00 C ATOM 462 C ALA A 29 -8.088 -14.104 -1.930 1.00 0.00 C ATOM 463 O ALA A 29 -7.323 -13.143 -2.003 1.00 0.00 O ATOM 464 CB ALA A 29 -6.667 -15.278 -3.682 1.00 0.00 C ATOM 0 H ALA A 29 -9.060 -14.191 -4.444 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.124 -16.177 -2.421 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.866 -15.401 -2.953 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.655 -16.116 -4.379 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.519 -14.348 -4.230 1.00 0.00 H new ATOM 470 N PRO A 30 -9.040 -14.260 -0.971 1.00 0.00 N ATOM 471 CA PRO A 30 -9.223 -13.264 0.070 1.00 0.00 C ATOM 472 C PRO A 30 -8.108 -13.350 1.114 1.00 0.00 C ATOM 473 O PRO A 30 -8.378 -13.458 2.309 1.00 0.00 O ATOM 474 CB PRO A 30 -10.600 -13.547 0.648 1.00 0.00 C ATOM 475 CG PRO A 30 -10.942 -14.968 0.232 1.00 0.00 C ATOM 476 CD PRO A 30 -9.963 -15.385 -0.853 1.00 0.00 C ATOM 0 HA PRO A 30 -9.167 -12.244 -0.310 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.596 -13.448 1.733 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.337 -12.840 0.266 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.875 -15.642 1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.966 -15.022 -0.137 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.438 -16.301 -0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.475 -15.578 -1.796 1.00 0.00 H new ATOM 484 N HIS A 31 -6.877 -13.299 0.625 1.00 0.00 N ATOM 485 CA HIS A 31 -5.720 -13.370 1.500 1.00 0.00 C ATOM 486 C HIS A 31 -4.587 -12.520 0.923 1.00 0.00 C ATOM 487 O HIS A 31 -4.005 -11.695 1.626 1.00 0.00 O ATOM 488 CB HIS A 31 -5.308 -14.824 1.739 1.00 0.00 C ATOM 489 CG HIS A 31 -4.043 -14.979 2.549 1.00 0.00 C ATOM 490 ND1 HIS A 31 -3.862 -14.372 3.779 1.00 0.00 N ATOM 491 CD2 HIS A 31 -2.900 -15.678 2.293 1.00 0.00 C ATOM 492 CE1 HIS A 31 -2.660 -14.697 4.233 1.00 0.00 C ATOM 493 NE2 HIS A 31 -2.066 -15.506 3.310 1.00 0.00 N ATOM 0 H HIS A 31 -6.656 -13.209 -0.367 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.973 -12.960 2.478 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.120 -15.342 2.250 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.173 -15.316 0.776 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.707 -16.271 1.411 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.227 -14.377 5.169 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.134 -15.912 3.389 1.00 0.00 H new ATOM 501 N VAL A 32 -4.307 -12.750 -0.351 1.00 0.00 N ATOM 502 CA VAL A 32 -3.254 -12.016 -1.031 1.00 0.00 C ATOM 503 C VAL A 32 -3.876 -10.892 -1.862 1.00 0.00 C ATOM 504 O VAL A 32 -4.620 -11.153 -2.807 1.00 0.00 O ATOM 505 CB VAL A 32 -2.401 -12.974 -1.864 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.270 -12.226 -2.573 1.00 0.00 C ATOM 507 CG2 VAL A 32 -1.850 -14.110 -1.000 1.00 0.00 C ATOM 0 H VAL A 32 -4.792 -13.435 -0.931 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.584 -11.552 -0.307 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.041 -13.415 -2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.679 -12.930 -3.158 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.693 -11.470 -3.234 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.632 -11.744 -1.832 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.247 -14.777 -1.617 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.232 -13.695 -0.204 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.677 -14.669 -0.563 1.00 0.00 H new ATOM 517 N PRO A 33 -3.541 -9.634 -1.471 1.00 0.00 N ATOM 518 CA PRO A 33 -4.059 -8.470 -2.169 1.00 0.00 C ATOM 519 C PRO A 33 -3.352 -8.277 -3.513 1.00 0.00 C ATOM 520 O PRO A 33 -2.451 -9.039 -3.859 1.00 0.00 O ATOM 521 CB PRO A 33 -3.843 -7.308 -1.212 1.00 0.00 C ATOM 522 CG PRO A 33 -2.797 -7.779 -0.214 1.00 0.00 C ATOM 523 CD PRO A 33 -2.663 -9.287 -0.357 1.00 0.00 C ATOM 0 HA PRO A 33 -5.114 -8.568 -2.424 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.502 -6.421 -1.746 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.771 -7.040 -0.708 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.841 -7.291 -0.404 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.093 -7.516 0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.632 -9.575 -0.561 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.962 -9.799 0.557 1.00 0.00 H new ATOM 531 N VAL A 34 -3.789 -7.254 -4.233 1.00 0.00 N ATOM 532 CA VAL A 34 -3.210 -6.952 -5.531 1.00 0.00 C ATOM 533 C VAL A 34 -2.623 -5.539 -5.506 1.00 0.00 C ATOM 534 O VAL A 34 -1.492 -5.325 -5.940 1.00 0.00 O ATOM 535 CB VAL A 34 -4.257 -7.145 -6.629 1.00 0.00 C ATOM 536 CG1 VAL A 34 -3.661 -6.866 -8.011 1.00 0.00 C ATOM 537 CG2 VAL A 34 -4.865 -8.548 -6.567 1.00 0.00 C ATOM 0 H VAL A 34 -4.537 -6.624 -3.942 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.394 -7.639 -5.755 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.058 -6.425 -6.458 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.427 -7.011 -8.773 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.299 -5.839 -8.050 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.832 -7.550 -8.195 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.606 -8.659 -7.358 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.079 -9.291 -6.700 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.343 -8.695 -5.599 1.00 0.00 H new ATOM 547 N LYS A 35 -3.418 -4.612 -4.994 1.00 0.00 N ATOM 548 CA LYS A 35 -2.992 -3.225 -4.907 1.00 0.00 C ATOM 549 C LYS A 35 -3.403 -2.654 -3.548 1.00 0.00 C ATOM 550 O LYS A 35 -4.378 -3.106 -2.951 1.00 0.00 O ATOM 551 CB LYS A 35 -3.524 -2.425 -6.097 1.00 0.00 C ATOM 552 CG LYS A 35 -2.690 -2.688 -7.353 1.00 0.00 C ATOM 553 CD LYS A 35 -3.298 -1.991 -8.571 1.00 0.00 C ATOM 554 CE LYS A 35 -3.065 -0.480 -8.511 1.00 0.00 C ATOM 555 NZ LYS A 35 -3.496 0.161 -9.774 1.00 0.00 N ATOM 0 H LYS A 35 -4.355 -4.794 -4.635 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.906 -3.156 -4.967 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.564 -2.693 -6.284 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.507 -1.361 -5.861 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.671 -2.334 -7.198 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.630 -3.761 -7.536 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.858 -2.395 -9.483 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.368 -2.196 -8.616 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.617 -0.054 -7.673 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.009 -0.276 -8.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.331 1.186 -9.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.951 -0.234 -10.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.509 -0.019 -9.926 1.00 0.00 H new ATOM 569 N ARG A 36 -2.638 -1.670 -3.100 1.00 0.00 N ATOM 570 CA ARG A 36 -2.910 -1.032 -1.823 1.00 0.00 C ATOM 571 C ARG A 36 -2.249 0.347 -1.767 1.00 0.00 C ATOM 572 O ARG A 36 -1.043 0.470 -1.974 1.00 0.00 O ATOM 573 CB ARG A 36 -2.396 -1.884 -0.661 1.00 0.00 C ATOM 574 CG ARG A 36 -3.067 -3.259 -0.651 1.00 0.00 C ATOM 575 CD ARG A 36 -2.694 -4.041 0.611 1.00 0.00 C ATOM 576 NE ARG A 36 -1.569 -4.958 0.324 1.00 0.00 N ATOM 577 CZ ARG A 36 -0.824 -5.552 1.267 1.00 0.00 C ATOM 578 NH1 ARG A 36 -1.081 -5.328 2.562 1.00 0.00 N ATOM 579 NH2 ARG A 36 0.177 -6.369 0.914 1.00 0.00 N ATOM 0 H ARG A 36 -1.829 -1.299 -3.599 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.991 -0.925 -1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.316 -2.003 -0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.590 -1.374 0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.149 -3.140 -0.703 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.765 -3.822 -1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.417 -3.351 1.408 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.555 -4.608 0.965 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.346 -5.150 -0.653 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.843 -4.706 2.830 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.514 -5.780 3.280 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.373 -6.539 -0.072 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.744 -6.821 1.632 1.00 0.00 H new ATOM 593 N GLY A 37 -3.069 1.349 -1.485 1.00 0.00 N ATOM 594 CA GLY A 37 -2.579 2.715 -1.399 1.00 0.00 C ATOM 595 C GLY A 37 -3.574 3.608 -0.655 1.00 0.00 C ATOM 596 O GLY A 37 -4.438 3.114 0.067 1.00 0.00 O ATOM 0 H GLY A 37 -4.069 1.243 -1.313 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.618 2.729 -0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.410 3.109 -2.401 1.00 0.00 H new ATOM 600 N CYS A 38 -3.420 4.908 -0.859 1.00 0.00 N ATOM 601 CA CYS A 38 -4.294 5.875 -0.217 1.00 0.00 C ATOM 602 C CYS A 38 -5.434 6.207 -1.182 1.00 0.00 C ATOM 603 O CYS A 38 -5.355 5.900 -2.370 1.00 0.00 O ATOM 604 CB CYS A 38 -3.530 7.128 0.217 1.00 0.00 C ATOM 605 SG CYS A 38 -2.325 6.862 1.568 1.00 0.00 S ATOM 0 H CYS A 38 -2.703 5.314 -1.460 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.706 5.446 0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.003 7.532 -0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.249 7.883 0.534 1.00 0.00 H new ATOM 610 N ILE A 39 -6.467 6.830 -0.634 1.00 0.00 N ATOM 611 CA ILE A 39 -7.622 7.207 -1.432 1.00 0.00 C ATOM 612 C ILE A 39 -8.469 8.214 -0.651 1.00 0.00 C ATOM 613 O ILE A 39 -8.441 8.232 0.578 1.00 0.00 O ATOM 614 CB ILE A 39 -8.396 5.964 -1.875 1.00 0.00 C ATOM 615 CG1 ILE A 39 -9.205 6.245 -3.143 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.275 5.433 -0.740 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.451 4.957 -3.932 1.00 0.00 C ATOM 0 H ILE A 39 -6.529 7.083 0.352 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.306 7.701 -2.351 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.677 5.182 -2.119 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.159 6.701 -2.877 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.672 6.962 -3.767 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.815 4.549 -1.081 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.649 5.170 0.112 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.988 6.201 -0.442 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -10.028 5.184 -4.828 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.495 4.517 -4.217 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -10.005 4.251 -3.313 1.00 0.00 H new ATOM 629 N ASP A 40 -9.201 9.027 -1.398 1.00 0.00 N ATOM 630 CA ASP A 40 -10.055 10.034 -0.791 1.00 0.00 C ATOM 631 C ASP A 40 -11.472 9.476 -0.645 1.00 0.00 C ATOM 632 O ASP A 40 -12.022 9.449 0.455 1.00 0.00 O ATOM 633 CB ASP A 40 -10.129 11.290 -1.661 1.00 0.00 C ATOM 634 CG ASP A 40 -11.076 12.378 -1.148 1.00 0.00 C ATOM 635 OD1 ASP A 40 -11.263 12.430 0.087 1.00 0.00 O ATOM 636 OD2 ASP A 40 -11.590 13.132 -2.002 1.00 0.00 O ATOM 0 H ASP A 40 -9.221 9.009 -2.418 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.633 10.292 0.180 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -9.128 11.712 -1.749 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -10.442 11.001 -2.664 1.00 0.00 H new ATOM 641 N VAL A 41 -12.021 9.043 -1.770 1.00 0.00 N ATOM 642 CA VAL A 41 -13.364 8.486 -1.782 1.00 0.00 C ATOM 643 C VAL A 41 -13.285 6.984 -2.058 1.00 0.00 C ATOM 644 O VAL A 41 -12.560 6.550 -2.952 1.00 0.00 O ATOM 645 CB VAL A 41 -14.232 9.236 -2.794 1.00 0.00 C ATOM 646 CG1 VAL A 41 -13.897 8.811 -4.225 1.00 0.00 C ATOM 647 CG2 VAL A 41 -15.719 9.034 -2.496 1.00 0.00 C ATOM 0 H VAL A 41 -11.561 9.066 -2.680 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.840 8.613 -0.810 1.00 0.00 H new ATOM 0 HB VAL A 41 -14.013 10.300 -2.701 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.528 9.359 -4.925 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -12.850 9.029 -4.434 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -14.074 7.741 -4.338 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -16.314 9.577 -3.230 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -15.960 7.972 -2.548 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.944 9.408 -1.497 1.00 0.00 H new ATOM 657 N CYS A 42 -14.042 6.230 -1.274 1.00 0.00 N ATOM 658 CA CYS A 42 -14.068 4.785 -1.423 1.00 0.00 C ATOM 659 C CYS A 42 -14.977 4.440 -2.604 1.00 0.00 C ATOM 660 O CYS A 42 -16.155 4.792 -2.609 1.00 0.00 O ATOM 661 CB CYS A 42 -14.518 4.091 -0.135 1.00 0.00 C ATOM 662 SG CYS A 42 -14.476 2.263 -0.193 1.00 0.00 S ATOM 0 H CYS A 42 -14.642 6.593 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.061 4.420 -1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.883 4.429 0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.534 4.410 0.097 1.00 0.00 H new ATOM 667 N PRO A 43 -14.378 3.737 -3.603 1.00 0.00 N ATOM 668 CA PRO A 43 -15.121 3.340 -4.787 1.00 0.00 C ATOM 669 C PRO A 43 -16.059 2.172 -4.480 1.00 0.00 C ATOM 670 O PRO A 43 -16.039 1.627 -3.377 1.00 0.00 O ATOM 671 CB PRO A 43 -14.060 2.994 -5.819 1.00 0.00 C ATOM 672 CG PRO A 43 -12.777 2.763 -5.037 1.00 0.00 C ATOM 673 CD PRO A 43 -12.985 3.303 -3.631 1.00 0.00 C ATOM 0 HA PRO A 43 -15.776 4.129 -5.157 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.339 2.104 -6.383 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.938 3.803 -6.540 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.535 1.701 -5.006 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.940 3.267 -5.520 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.794 2.536 -2.880 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.308 4.131 -3.421 1.00 0.00 H new ATOM 681 N LYS A 44 -16.861 1.821 -5.475 1.00 0.00 N ATOM 682 CA LYS A 44 -17.805 0.727 -5.326 1.00 0.00 C ATOM 683 C LYS A 44 -17.095 -0.598 -5.612 1.00 0.00 C ATOM 684 O LYS A 44 -15.954 -0.608 -6.071 1.00 0.00 O ATOM 685 CB LYS A 44 -19.041 0.962 -6.197 1.00 0.00 C ATOM 686 CG LYS A 44 -20.276 0.293 -5.589 1.00 0.00 C ATOM 687 CD LYS A 44 -21.555 1.018 -6.011 1.00 0.00 C ATOM 688 CE LYS A 44 -22.794 0.311 -5.457 1.00 0.00 C ATOM 689 NZ LYS A 44 -24.024 1.026 -5.865 1.00 0.00 N ATOM 0 H LYS A 44 -16.876 2.276 -6.388 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.171 0.678 -4.300 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.218 2.032 -6.302 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.865 0.568 -7.198 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -20.323 -0.749 -5.906 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.196 0.292 -4.502 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.529 2.047 -5.653 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -21.612 1.060 -7.099 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -22.826 -0.716 -5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -22.737 0.264 -4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -24.856 0.533 -5.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -23.998 1.999 -5.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -24.084 1.049 -6.903 1.00 0.00 H new ATOM 703 N SER A 45 -17.799 -1.684 -5.328 1.00 0.00 N ATOM 704 CA SER A 45 -17.250 -3.011 -5.549 1.00 0.00 C ATOM 705 C SER A 45 -17.961 -3.682 -6.726 1.00 0.00 C ATOM 706 O SER A 45 -19.058 -3.276 -7.107 1.00 0.00 O ATOM 707 CB SER A 45 -17.373 -3.874 -4.293 1.00 0.00 C ATOM 708 OG SER A 45 -16.447 -3.483 -3.283 1.00 0.00 O ATOM 0 H SER A 45 -18.745 -1.672 -4.947 1.00 0.00 H new ATOM 0 HA SER A 45 -16.191 -2.908 -5.784 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.388 -3.802 -3.902 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.205 -4.919 -4.553 1.00 0.00 H new ATOM 0 HG SER A 45 -16.559 -4.057 -2.497 1.00 0.00 H new ATOM 714 N SER A 46 -17.307 -4.698 -7.270 1.00 0.00 N ATOM 715 CA SER A 46 -17.863 -5.429 -8.396 1.00 0.00 C ATOM 716 C SER A 46 -17.881 -6.928 -8.089 1.00 0.00 C ATOM 717 O SER A 46 -17.528 -7.343 -6.986 1.00 0.00 O ATOM 718 CB SER A 46 -17.068 -5.159 -9.675 1.00 0.00 C ATOM 719 OG SER A 46 -15.724 -5.623 -9.577 1.00 0.00 O ATOM 0 H SER A 46 -16.397 -5.032 -6.952 1.00 0.00 H new ATOM 0 HA SER A 46 -18.885 -5.085 -8.556 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.559 -5.647 -10.517 1.00 0.00 H new ATOM 0 HB3 SER A 46 -17.068 -4.089 -9.882 1.00 0.00 H new ATOM 0 HG SER A 46 -15.521 -5.844 -8.644 1.00 0.00 H new ATOM 725 N LEU A 47 -18.295 -7.698 -9.084 1.00 0.00 N ATOM 726 CA LEU A 47 -18.364 -9.142 -8.934 1.00 0.00 C ATOM 727 C LEU A 47 -16.993 -9.748 -9.244 1.00 0.00 C ATOM 728 O LEU A 47 -16.687 -10.855 -8.804 1.00 0.00 O ATOM 729 CB LEU A 47 -19.497 -9.716 -9.787 1.00 0.00 C ATOM 730 CG LEU A 47 -20.888 -9.128 -9.537 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.903 -9.677 -10.542 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.329 -9.361 -8.091 1.00 0.00 C ATOM 0 H LEU A 47 -18.586 -7.350 -9.997 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.606 -9.407 -7.905 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.245 -9.569 -10.837 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.543 -10.792 -9.618 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.836 -8.050 -9.688 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.883 -9.244 -10.343 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.590 -9.418 -11.553 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -21.959 -10.761 -10.447 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.320 -8.934 -7.940 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.360 -10.432 -7.888 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.621 -8.884 -7.413 1.00 0.00 H new ATOM 744 N LEU A 48 -16.206 -8.996 -9.999 1.00 0.00 N ATOM 745 CA LEU A 48 -14.876 -9.445 -10.373 1.00 0.00 C ATOM 746 C LEU A 48 -13.870 -8.980 -9.319 1.00 0.00 C ATOM 747 O LEU A 48 -13.255 -9.799 -8.637 1.00 0.00 O ATOM 748 CB LEU A 48 -14.535 -8.988 -11.793 1.00 0.00 C ATOM 749 CG LEU A 48 -13.111 -9.282 -12.268 1.00 0.00 C ATOM 750 CD1 LEU A 48 -12.842 -10.788 -12.295 1.00 0.00 C ATOM 751 CD2 LEU A 48 -12.840 -8.628 -13.624 1.00 0.00 C ATOM 0 H LEU A 48 -16.464 -8.078 -10.362 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.834 -10.534 -10.395 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.232 -9.462 -12.483 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.704 -7.913 -11.858 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.415 -8.843 -11.553 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.823 -10.969 -12.636 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.968 -11.198 -11.293 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.544 -11.271 -12.975 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.821 -8.852 -13.939 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.542 -9.016 -14.362 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.964 -7.548 -13.539 1.00 0.00 H new ATOM 763 N VAL A 49 -13.733 -7.666 -9.217 1.00 0.00 N ATOM 764 CA VAL A 49 -12.812 -7.081 -8.258 1.00 0.00 C ATOM 765 C VAL A 49 -13.583 -6.675 -7.000 1.00 0.00 C ATOM 766 O VAL A 49 -14.780 -6.400 -7.063 1.00 0.00 O ATOM 767 CB VAL A 49 -12.058 -5.915 -8.899 1.00 0.00 C ATOM 768 CG1 VAL A 49 -11.856 -4.775 -7.898 1.00 0.00 C ATOM 769 CG2 VAL A 49 -10.721 -6.379 -9.479 1.00 0.00 C ATOM 0 H VAL A 49 -14.245 -6.990 -9.783 1.00 0.00 H new ATOM 0 HA VAL A 49 -12.060 -7.810 -7.958 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.665 -5.535 -9.720 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -11.317 -3.959 -8.380 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -12.826 -4.416 -7.554 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.280 -5.137 -7.046 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -10.205 -5.530 -9.929 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.105 -6.798 -8.683 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -10.899 -7.140 -10.239 1.00 0.00 H new ATOM 779 N LYS A 50 -12.865 -6.650 -5.887 1.00 0.00 N ATOM 780 CA LYS A 50 -13.466 -6.282 -4.616 1.00 0.00 C ATOM 781 C LYS A 50 -12.610 -5.207 -3.943 1.00 0.00 C ATOM 782 O LYS A 50 -11.467 -5.465 -3.566 1.00 0.00 O ATOM 783 CB LYS A 50 -13.689 -7.523 -3.749 1.00 0.00 C ATOM 784 CG LYS A 50 -14.779 -8.417 -4.342 1.00 0.00 C ATOM 785 CD LYS A 50 -16.171 -7.867 -4.025 1.00 0.00 C ATOM 786 CE LYS A 50 -17.252 -8.910 -4.319 1.00 0.00 C ATOM 787 NZ LYS A 50 -17.359 -9.875 -3.202 1.00 0.00 N ATOM 0 H LYS A 50 -11.872 -6.879 -5.839 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.454 -5.850 -4.774 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.759 -8.085 -3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.970 -7.221 -2.740 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.649 -8.487 -5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -14.683 -9.427 -3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.220 -7.573 -2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.355 -6.970 -4.617 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -18.211 -8.415 -4.473 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.014 -9.438 -5.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.097 -10.575 -3.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.448 -10.360 -3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.607 -9.369 -2.328 1.00 0.00 H new ATOM 801 N TYR A 51 -13.194 -4.025 -3.814 1.00 0.00 N ATOM 802 CA TYR A 51 -12.499 -2.911 -3.193 1.00 0.00 C ATOM 803 C TYR A 51 -12.996 -2.682 -1.764 1.00 0.00 C ATOM 804 O TYR A 51 -14.150 -2.313 -1.556 1.00 0.00 O ATOM 805 CB TYR A 51 -12.833 -1.681 -4.040 1.00 0.00 C ATOM 806 CG TYR A 51 -11.850 -1.428 -5.184 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.638 -0.818 -4.931 1.00 0.00 C ATOM 808 CD2 TYR A 51 -12.175 -1.810 -6.470 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.713 -0.579 -6.009 1.00 0.00 C ATOM 810 CE2 TYR A 51 -11.249 -1.572 -7.548 1.00 0.00 C ATOM 811 CZ TYR A 51 -10.064 -0.968 -7.264 1.00 0.00 C ATOM 812 OH TYR A 51 -9.190 -0.743 -8.281 1.00 0.00 O ATOM 0 H TYR A 51 -14.141 -3.815 -4.129 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.428 -3.106 -3.144 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.834 -1.799 -4.454 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.857 -0.803 -3.394 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.383 -0.520 -3.925 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -13.123 -2.287 -6.668 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.762 -0.102 -5.825 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -11.490 -1.867 -8.559 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.576 -1.503 -8.359 1.00 0.00 H new ATOM 822 N VAL A 52 -12.099 -2.910 -0.816 1.00 0.00 N ATOM 823 CA VAL A 52 -12.431 -2.733 0.587 1.00 0.00 C ATOM 824 C VAL A 52 -11.589 -1.595 1.167 1.00 0.00 C ATOM 825 O VAL A 52 -10.361 -1.630 1.100 1.00 0.00 O ATOM 826 CB VAL A 52 -12.250 -4.054 1.339 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.283 -3.832 2.852 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.305 -5.077 0.911 1.00 0.00 C ATOM 0 H VAL A 52 -11.142 -3.216 -0.992 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.478 -2.452 0.698 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.270 -4.456 1.081 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.152 -4.786 3.363 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.479 -3.154 3.138 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.242 -3.397 3.135 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.154 -6.007 1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.299 -4.686 1.126 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.214 -5.268 -0.158 1.00 0.00 H new ATOM 838 N CYS A 53 -12.282 -0.613 1.724 1.00 0.00 N ATOM 839 CA CYS A 53 -11.613 0.534 2.315 1.00 0.00 C ATOM 840 C CYS A 53 -11.793 0.465 3.833 1.00 0.00 C ATOM 841 O CYS A 53 -12.696 -0.211 4.324 1.00 0.00 O ATOM 842 CB CYS A 53 -12.134 1.852 1.738 1.00 0.00 C ATOM 843 SG CYS A 53 -12.512 1.809 -0.052 1.00 0.00 S ATOM 0 H CYS A 53 -13.300 -0.588 1.779 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.550 0.503 2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.036 2.138 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.393 2.630 1.920 1.00 0.00 H new ATOM 848 N CYS A 54 -10.920 1.173 4.533 1.00 0.00 N ATOM 849 CA CYS A 54 -10.971 1.201 5.985 1.00 0.00 C ATOM 850 C CYS A 54 -10.429 2.551 6.459 1.00 0.00 C ATOM 851 O CYS A 54 -9.509 3.101 5.855 1.00 0.00 O ATOM 852 CB CYS A 54 -10.203 0.029 6.601 1.00 0.00 C ATOM 853 SG CYS A 54 -8.712 -0.484 5.672 1.00 0.00 S ATOM 0 H CYS A 54 -10.173 1.732 4.122 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.003 1.088 6.317 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -9.907 0.299 7.615 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -10.875 -0.825 6.682 1.00 0.00 H new ATOM 858 N ASN A 55 -11.021 3.045 7.536 1.00 0.00 N ATOM 859 CA ASN A 55 -10.609 4.320 8.098 1.00 0.00 C ATOM 860 C ASN A 55 -9.727 4.071 9.323 1.00 0.00 C ATOM 861 O ASN A 55 -9.920 4.690 10.368 1.00 0.00 O ATOM 862 CB ASN A 55 -11.819 5.142 8.546 1.00 0.00 C ATOM 863 CG ASN A 55 -12.598 4.416 9.645 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.591 3.200 9.747 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.269 5.227 10.458 1.00 0.00 N ATOM 0 H ASN A 55 -11.783 2.585 8.035 1.00 0.00 H new ATOM 0 HA ASN A 55 -10.066 4.868 7.328 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.488 6.114 8.911 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.473 5.328 7.694 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -13.821 4.840 11.223 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.232 6.236 10.316 1.00 0.00 H new ATOM 872 N THR A 56 -8.777 3.163 9.154 1.00 0.00 N ATOM 873 CA THR A 56 -7.865 2.824 10.233 1.00 0.00 C ATOM 874 C THR A 56 -6.436 2.694 9.702 1.00 0.00 C ATOM 875 O THR A 56 -6.231 2.353 8.538 1.00 0.00 O ATOM 876 CB THR A 56 -8.381 1.551 10.907 1.00 0.00 C ATOM 877 OG1 THR A 56 -8.965 0.807 9.841 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.550 1.823 11.856 1.00 0.00 C ATOM 0 H THR A 56 -8.619 2.652 8.286 1.00 0.00 H new ATOM 0 HA THR A 56 -7.829 3.614 10.983 1.00 0.00 H new ATOM 0 HB THR A 56 -7.569 1.078 11.459 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.324 -0.036 10.189 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.878 0.887 12.307 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.231 2.511 12.639 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.376 2.266 11.299 1.00 0.00 H new ATOM 886 N ASP A 57 -5.484 2.973 10.581 1.00 0.00 N ATOM 887 CA ASP A 57 -4.080 2.891 10.216 1.00 0.00 C ATOM 888 C ASP A 57 -3.687 1.423 10.045 1.00 0.00 C ATOM 889 O ASP A 57 -4.265 0.543 10.682 1.00 0.00 O ATOM 890 CB ASP A 57 -3.192 3.495 11.305 1.00 0.00 C ATOM 891 CG ASP A 57 -3.357 5.002 11.512 1.00 0.00 C ATOM 892 OD1 ASP A 57 -4.238 5.371 12.317 1.00 0.00 O ATOM 893 OD2 ASP A 57 -2.597 5.751 10.860 1.00 0.00 O ATOM 0 H ASP A 57 -5.658 3.256 11.545 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.940 3.445 9.288 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.403 2.989 12.247 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.150 3.289 11.059 1.00 0.00 H new ATOM 898 N LYS A 58 -2.706 1.203 9.182 1.00 0.00 N ATOM 899 CA LYS A 58 -2.228 -0.144 8.919 1.00 0.00 C ATOM 900 C LYS A 58 -3.420 -1.101 8.861 1.00 0.00 C ATOM 901 O LYS A 58 -3.394 -2.169 9.470 1.00 0.00 O ATOM 902 CB LYS A 58 -1.167 -0.546 9.945 1.00 0.00 C ATOM 903 CG LYS A 58 -0.487 -1.857 9.546 1.00 0.00 C ATOM 904 CD LYS A 58 -0.515 -2.862 10.699 1.00 0.00 C ATOM 905 CE LYS A 58 0.081 -4.204 10.271 1.00 0.00 C ATOM 906 NZ LYS A 58 -0.023 -5.191 11.369 1.00 0.00 N ATOM 0 H LYS A 58 -2.229 1.935 8.656 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.734 -0.190 7.949 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.421 0.244 10.030 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.628 -0.656 10.927 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.989 -2.281 8.677 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.545 -1.662 9.254 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.045 -2.465 11.546 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.542 -3.007 11.035 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.441 -4.576 9.389 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.126 -4.072 9.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.386 -6.096 11.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.495 -4.841 12.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -1.023 -5.330 11.617 1.00 0.00 H new ATOM 920 N CYS A 59 -4.438 -0.684 8.123 1.00 0.00 N ATOM 921 CA CYS A 59 -5.638 -1.490 7.977 1.00 0.00 C ATOM 922 C CYS A 59 -5.566 -2.220 6.634 1.00 0.00 C ATOM 923 O CYS A 59 -5.812 -3.423 6.563 1.00 0.00 O ATOM 924 CB CYS A 59 -6.907 -0.645 8.100 1.00 0.00 C ATOM 925 SG CYS A 59 -7.233 0.461 6.679 1.00 0.00 S ATOM 0 H CYS A 59 -4.456 0.203 7.619 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.688 -2.220 8.785 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.760 -1.312 8.227 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.838 -0.041 9.004 1.00 0.00 H new ATOM 930 N ASN A 60 -5.228 -1.460 5.602 1.00 0.00 N ATOM 931 CA ASN A 60 -5.121 -2.020 4.265 1.00 0.00 C ATOM 932 C ASN A 60 -3.778 -2.737 4.123 1.00 0.00 C ATOM 933 O ASN A 60 -2.848 -2.480 4.887 1.00 0.00 O ATOM 934 CB ASN A 60 -5.185 -0.921 3.202 1.00 0.00 C ATOM 935 CG ASN A 60 -3.869 -0.143 3.138 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.159 0.008 4.118 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.586 0.342 1.932 1.00 0.00 N ATOM 0 H ASN A 60 -5.025 -0.462 5.665 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.952 -2.711 4.121 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.398 -1.363 2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.004 -0.239 3.428 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.730 0.877 1.786 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.225 0.179 1.154 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -6.774 -11.799 -4.848 1.00 0.00 O HETATM 948 O HOH A 62 -12.254 -13.481 -2.607 1.00 0.00 O