USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 434 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 Set 1.1: A 44 THR OG1 : rot -34:sc= 0.406 USER MOD Set 1.2: A 47 ASN : amide:sc= -1.82 K(o=-1.4,f=-0.53) USER MOD Set 2.1: A 35 GLN : amide:sc= -2.46! K(o=-17!,f=-13) USER MOD Set 2.2: A 56 ASN : amide:sc= -14.8! C(o=-17!,f=-11!) USER MOD Set 3.1: A 22 ASN : amide:sc= -3.91! C(o=-13!,f=-13!) USER MOD Set 3.2: A 46 ASN : amide:sc= -9.34! C(o=-13!,f=-21!) USER MOD Single : A 1 LEU N :NH3+ -169:sc= -0.106 (180deg=-0.29) USER MOD Single : A 2 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.393) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0.0034) USER MOD Single : A 6 HIS : no HD1:sc= -0.465 X(o=-0.46,f=-0.73!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.307 X(o=-0.31,f=-0.63) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= -1.3 X(o=-1.3,f=-0.93) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.993 X(o=-0.99,f=-0.83) USER MOD Single : A 31 LYS NZ :NH3+ 164:sc= -0.0871 (180deg=-0.854) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.0251 USER MOD Single : A 40 SER OG : rot -60:sc= 0.822 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.382 -3.887 -8.888 1.00 0.00 N ATOM 2 CA LEU A 1 0.081 -5.343 -8.783 1.00 0.00 C ATOM 3 C LEU A 1 0.799 -5.925 -7.570 1.00 0.00 C ATOM 4 O LEU A 1 0.426 -6.985 -7.067 1.00 0.00 O ATOM 5 CB LEU A 1 0.550 -6.051 -10.056 1.00 0.00 C ATOM 6 CG LEU A 1 -0.105 -7.431 -10.143 1.00 0.00 C ATOM 7 CD1 LEU A 1 -1.393 -7.332 -10.964 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.856 -8.410 -10.821 1.00 0.00 C ATOM 0 H1 LEU A 1 -0.246 -3.453 -9.594 1.00 0.00 H new ATOM 0 H2 LEU A 1 0.231 -3.434 -7.964 1.00 0.00 H new ATOM 0 H3 LEU A 1 1.372 -3.757 -9.179 1.00 0.00 H new ATOM 0 HA LEU A 1 -0.993 -5.488 -8.666 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.290 -5.457 -10.932 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.635 -6.152 -10.050 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.338 -7.787 -9.139 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.861 -8.314 -11.027 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.078 -6.634 -10.483 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.158 -6.977 -11.968 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.390 -9.393 -10.883 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.089 -8.055 -11.825 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.775 -8.480 -10.239 1.00 0.00 H new ATOM 22 N LYS A 2 1.830 -5.226 -7.103 1.00 0.00 N ATOM 23 CA LYS A 2 2.591 -5.687 -5.948 1.00 0.00 C ATOM 24 C LYS A 2 3.194 -4.507 -5.193 1.00 0.00 C ATOM 25 O LYS A 2 3.316 -3.408 -5.734 1.00 0.00 O ATOM 26 CB LYS A 2 3.708 -6.631 -6.401 1.00 0.00 C ATOM 27 CG LYS A 2 4.955 -5.817 -6.754 1.00 0.00 C ATOM 28 CD LYS A 2 5.889 -6.666 -7.620 1.00 0.00 C ATOM 29 CE LYS A 2 5.345 -6.732 -9.048 1.00 0.00 C ATOM 30 NZ LYS A 2 6.289 -6.042 -9.971 1.00 0.00 N ATOM 0 H LYS A 2 2.155 -4.346 -7.503 1.00 0.00 H new ATOM 0 HA LYS A 2 1.913 -6.219 -5.281 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.939 -7.344 -5.610 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.382 -7.209 -7.266 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.671 -4.910 -7.287 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.468 -5.505 -5.845 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.891 -6.237 -7.621 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.973 -7.670 -7.205 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.216 -7.771 -9.352 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.363 -6.262 -9.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.792 -5.785 -10.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.654 -5.181 -9.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.081 -6.677 -10.196 1.00 0.00 H new ATOM 44 N CYS A 3 3.572 -4.745 -3.940 1.00 0.00 N ATOM 45 CA CYS A 3 4.163 -3.696 -3.119 1.00 0.00 C ATOM 46 C CYS A 3 4.826 -4.294 -1.879 1.00 0.00 C ATOM 47 O CYS A 3 4.926 -5.514 -1.744 1.00 0.00 O ATOM 48 CB CYS A 3 3.086 -2.691 -2.698 1.00 0.00 C ATOM 49 SG CYS A 3 1.486 -3.199 -3.378 1.00 0.00 S ATOM 0 H CYS A 3 3.480 -5.648 -3.475 1.00 0.00 H new ATOM 0 HA CYS A 3 4.923 -3.183 -3.708 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.030 -2.636 -1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.345 -1.694 -3.055 1.00 0.00 H new ATOM 54 N TYR A 4 5.275 -3.428 -0.977 1.00 0.00 N ATOM 55 CA TYR A 4 5.926 -3.876 0.246 1.00 0.00 C ATOM 56 C TYR A 4 4.900 -4.047 1.355 1.00 0.00 C ATOM 57 O TYR A 4 4.555 -3.093 2.053 1.00 0.00 O ATOM 58 CB TYR A 4 6.981 -2.860 0.677 1.00 0.00 C ATOM 59 CG TYR A 4 8.260 -3.113 -0.077 1.00 0.00 C ATOM 60 CD1 TYR A 4 9.114 -4.146 0.323 1.00 0.00 C ATOM 61 CD2 TYR A 4 8.593 -2.316 -1.178 1.00 0.00 C ATOM 62 CE1 TYR A 4 10.301 -4.383 -0.376 1.00 0.00 C ATOM 63 CE2 TYR A 4 9.781 -2.552 -1.878 1.00 0.00 C ATOM 64 CZ TYR A 4 10.636 -3.586 -1.478 1.00 0.00 C ATOM 65 OH TYR A 4 11.807 -3.821 -2.169 1.00 0.00 O ATOM 0 H TYR A 4 5.200 -2.415 -1.070 1.00 0.00 H new ATOM 0 HA TYR A 4 6.406 -4.836 0.055 1.00 0.00 H new ATOM 0 HB2 TYR A 4 6.627 -1.848 0.484 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.158 -2.936 1.750 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.856 -4.761 1.173 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.933 -1.519 -1.487 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.960 -5.181 -0.066 1.00 0.00 H new ATOM 0 HE2 TYR A 4 10.039 -1.936 -2.727 1.00 0.00 H new ATOM 0 HH TYR A 4 11.886 -3.180 -2.906 1.00 0.00 H new ATOM 75 N GLN A 5 4.410 -5.266 1.501 1.00 0.00 N ATOM 76 CA GLN A 5 3.409 -5.558 2.523 1.00 0.00 C ATOM 77 C GLN A 5 4.066 -5.994 3.830 1.00 0.00 C ATOM 78 O GLN A 5 3.633 -5.595 4.911 1.00 0.00 O ATOM 79 CB GLN A 5 2.466 -6.657 2.031 1.00 0.00 C ATOM 80 CG GLN A 5 1.146 -6.575 2.800 1.00 0.00 C ATOM 81 CD GLN A 5 0.242 -7.738 2.409 1.00 0.00 C ATOM 82 OE1 GLN A 5 -0.396 -7.702 1.356 1.00 0.00 O ATOM 83 NE2 GLN A 5 0.146 -8.772 3.198 1.00 0.00 N ATOM 0 H GLN A 5 4.684 -6.067 0.932 1.00 0.00 H new ATOM 0 HA GLN A 5 2.843 -4.646 2.711 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.285 -6.544 0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.924 -7.636 2.175 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.338 -6.598 3.873 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.649 -5.629 2.585 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.675 -8.799 4.069 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.458 -9.553 2.944 1.00 0.00 H new ATOM 92 N HIS A 6 5.105 -6.817 3.731 1.00 0.00 N ATOM 93 CA HIS A 6 5.794 -7.296 4.926 1.00 0.00 C ATOM 94 C HIS A 6 7.295 -7.053 4.825 1.00 0.00 C ATOM 95 O HIS A 6 8.096 -7.947 5.097 1.00 0.00 O ATOM 96 CB HIS A 6 5.532 -8.791 5.114 1.00 0.00 C ATOM 97 CG HIS A 6 5.413 -9.097 6.582 1.00 0.00 C ATOM 98 ND1 HIS A 6 4.886 -8.188 7.486 1.00 0.00 N ATOM 99 CD2 HIS A 6 5.750 -10.206 7.318 1.00 0.00 C ATOM 100 CE1 HIS A 6 4.921 -8.762 8.703 1.00 0.00 C ATOM 101 NE2 HIS A 6 5.438 -9.992 8.657 1.00 0.00 N ATOM 0 H HIS A 6 5.485 -7.163 2.850 1.00 0.00 H new ATOM 0 HA HIS A 6 5.409 -6.744 5.784 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.617 -9.079 4.596 1.00 0.00 H new ATOM 0 HB3 HIS A 6 6.343 -9.372 4.675 1.00 0.00 H new ATOM 0 HD2 HIS A 6 6.190 -11.108 6.918 1.00 0.00 H new ATOM 0 HE1 HIS A 6 4.573 -8.285 9.607 1.00 0.00 H new ATOM 0 HE2 HIS A 6 5.575 -10.636 9.436 1.00 0.00 H new ATOM 109 N GLY A 7 7.673 -5.840 4.434 1.00 0.00 N ATOM 110 CA GLY A 7 9.085 -5.501 4.305 1.00 0.00 C ATOM 111 C GLY A 7 9.668 -6.114 3.038 1.00 0.00 C ATOM 112 O GLY A 7 10.844 -5.922 2.725 1.00 0.00 O ATOM 0 H GLY A 7 7.029 -5.083 4.203 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.204 -4.418 4.280 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.633 -5.862 5.176 1.00 0.00 H new ATOM 116 N LYS A 8 8.834 -6.849 2.312 1.00 0.00 N ATOM 117 CA LYS A 8 9.266 -7.487 1.075 1.00 0.00 C ATOM 118 C LYS A 8 8.243 -7.250 -0.028 1.00 0.00 C ATOM 119 O LYS A 8 7.077 -6.964 0.245 1.00 0.00 O ATOM 120 CB LYS A 8 9.445 -8.991 1.292 1.00 0.00 C ATOM 121 CG LYS A 8 9.691 -9.270 2.775 1.00 0.00 C ATOM 122 CD LYS A 8 10.102 -10.732 2.958 1.00 0.00 C ATOM 123 CE LYS A 8 11.257 -10.815 3.957 1.00 0.00 C ATOM 124 NZ LYS A 8 11.728 -12.225 4.057 1.00 0.00 N ATOM 0 H LYS A 8 7.858 -7.017 2.557 1.00 0.00 H new ATOM 0 HA LYS A 8 10.219 -7.051 0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.557 -9.526 0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.283 -9.357 0.699 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.472 -8.611 3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.789 -9.060 3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.255 -11.317 3.316 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.403 -11.159 2.001 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.075 -10.169 3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.932 -10.459 4.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.513 -12.281 4.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.946 -12.830 4.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.053 -12.549 3.124 1.00 0.00 H new ATOM 138 N VAL A 9 8.684 -7.372 -1.274 1.00 0.00 N ATOM 139 CA VAL A 9 7.793 -7.171 -2.411 1.00 0.00 C ATOM 140 C VAL A 9 6.862 -8.366 -2.573 1.00 0.00 C ATOM 141 O VAL A 9 7.274 -9.424 -3.051 1.00 0.00 O ATOM 142 CB VAL A 9 8.611 -6.983 -3.690 1.00 0.00 C ATOM 143 CG1 VAL A 9 7.686 -6.552 -4.829 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.670 -5.904 -3.462 1.00 0.00 C ATOM 0 H VAL A 9 9.645 -7.607 -1.522 1.00 0.00 H new ATOM 0 HA VAL A 9 7.196 -6.278 -2.229 1.00 0.00 H new ATOM 0 HB VAL A 9 9.097 -7.923 -3.951 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.269 -6.418 -5.740 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.928 -7.318 -4.992 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.200 -5.612 -4.567 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.254 -5.769 -4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.182 -4.965 -3.201 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.330 -6.208 -2.650 1.00 0.00 H new ATOM 154 N VAL A 10 5.610 -8.195 -2.166 1.00 0.00 N ATOM 155 CA VAL A 10 4.635 -9.275 -2.270 1.00 0.00 C ATOM 156 C VAL A 10 3.568 -8.944 -3.309 1.00 0.00 C ATOM 157 O VAL A 10 3.195 -7.784 -3.482 1.00 0.00 O ATOM 158 CB VAL A 10 3.973 -9.511 -0.911 1.00 0.00 C ATOM 159 CG1 VAL A 10 4.991 -9.259 0.202 1.00 0.00 C ATOM 160 CG2 VAL A 10 2.791 -8.554 -0.748 1.00 0.00 C ATOM 0 H VAL A 10 5.248 -7.330 -1.765 1.00 0.00 H new ATOM 0 HA VAL A 10 5.157 -10.179 -2.584 1.00 0.00 H new ATOM 0 HB VAL A 10 3.618 -10.540 -0.852 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.520 -9.427 1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.834 -9.940 0.085 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.346 -8.230 0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.318 -8.721 0.220 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.145 -7.525 -0.806 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.066 -8.733 -1.542 1.00 0.00 H new ATOM 170 N THR A 11 3.079 -9.974 -3.995 1.00 0.00 N ATOM 171 CA THR A 11 2.051 -9.785 -5.013 1.00 0.00 C ATOM 172 C THR A 11 0.670 -10.073 -4.434 1.00 0.00 C ATOM 173 O THR A 11 0.258 -11.228 -4.332 1.00 0.00 O ATOM 174 CB THR A 11 2.313 -10.712 -6.202 1.00 0.00 C ATOM 175 OG1 THR A 11 1.361 -10.449 -7.223 1.00 0.00 O ATOM 176 CG2 THR A 11 2.193 -12.168 -5.752 1.00 0.00 C ATOM 0 H THR A 11 3.376 -10.941 -3.865 1.00 0.00 H new ATOM 0 HA THR A 11 2.084 -8.749 -5.350 1.00 0.00 H new ATOM 0 HB THR A 11 3.317 -10.536 -6.587 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.528 -11.041 -7.986 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.380 -12.827 -6.600 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.924 -12.368 -4.969 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.190 -12.348 -5.366 1.00 0.00 H new ATOM 184 N CYS A 12 -0.038 -9.014 -4.055 1.00 0.00 N ATOM 185 CA CYS A 12 -1.371 -9.162 -3.484 1.00 0.00 C ATOM 186 C CYS A 12 -2.288 -9.928 -4.432 1.00 0.00 C ATOM 187 O CYS A 12 -1.849 -10.426 -5.469 1.00 0.00 O ATOM 188 CB CYS A 12 -1.966 -7.784 -3.198 1.00 0.00 C ATOM 189 SG CYS A 12 -0.632 -6.565 -3.109 1.00 0.00 S ATOM 0 H CYS A 12 0.287 -8.050 -4.132 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.285 -9.726 -2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.673 -7.510 -3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.521 -7.802 -2.260 1.00 0.00 H new ATOM 194 N HIS A 13 -3.562 -10.016 -4.067 1.00 0.00 N ATOM 195 CA HIS A 13 -4.540 -10.722 -4.886 1.00 0.00 C ATOM 196 C HIS A 13 -4.600 -10.125 -6.289 1.00 0.00 C ATOM 197 O HIS A 13 -4.024 -9.069 -6.550 1.00 0.00 O ATOM 198 CB HIS A 13 -5.919 -10.639 -4.232 1.00 0.00 C ATOM 199 CG HIS A 13 -6.038 -11.696 -3.169 1.00 0.00 C ATOM 200 ND1 HIS A 13 -5.343 -12.893 -3.235 1.00 0.00 N ATOM 201 CD2 HIS A 13 -6.768 -11.749 -2.008 1.00 0.00 C ATOM 202 CE1 HIS A 13 -5.666 -13.609 -2.144 1.00 0.00 C ATOM 203 NE2 HIS A 13 -6.532 -12.960 -1.361 1.00 0.00 N ATOM 0 H HIS A 13 -3.941 -9.609 -3.212 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.236 -11.766 -4.965 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.066 -9.651 -3.795 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.697 -10.775 -4.983 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.425 -10.970 -1.650 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.273 -14.591 -1.927 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.934 -13.281 -0.480 1.00 0.00 H new ATOM 211 N ARG A 14 -5.304 -10.807 -7.186 1.00 0.00 N ATOM 212 CA ARG A 14 -5.436 -10.336 -8.559 1.00 0.00 C ATOM 213 C ARG A 14 -6.307 -9.085 -8.616 1.00 0.00 C ATOM 214 O ARG A 14 -6.240 -8.313 -9.573 1.00 0.00 O ATOM 215 CB ARG A 14 -6.056 -11.432 -9.429 1.00 0.00 C ATOM 216 CG ARG A 14 -5.001 -12.495 -9.743 1.00 0.00 C ATOM 217 CD ARG A 14 -4.538 -12.346 -11.193 1.00 0.00 C ATOM 218 NE ARG A 14 -3.191 -12.879 -11.351 1.00 0.00 N ATOM 219 CZ ARG A 14 -2.123 -12.116 -11.144 1.00 0.00 C ATOM 220 NH1 ARG A 14 -2.271 -10.868 -10.791 1.00 0.00 N ATOM 221 NH2 ARG A 14 -0.925 -12.613 -11.294 1.00 0.00 N ATOM 0 H ARG A 14 -5.789 -11.682 -6.989 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.443 -10.090 -8.936 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.902 -11.886 -8.912 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.441 -11.002 -10.354 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.152 -12.390 -9.067 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.415 -13.491 -9.583 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.225 -12.871 -11.857 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.557 -11.295 -11.482 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.066 -13.854 -11.625 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.206 -10.479 -10.674 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.451 -10.282 -10.632 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.808 -13.588 -11.570 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.106 -12.026 -11.135 1.00 0.00 H new ATOM 235 N ASP A 15 -7.123 -8.890 -7.585 1.00 0.00 N ATOM 236 CA ASP A 15 -8.004 -7.729 -7.529 1.00 0.00 C ATOM 237 C ASP A 15 -7.212 -6.471 -7.183 1.00 0.00 C ATOM 238 O ASP A 15 -7.136 -5.536 -7.980 1.00 0.00 O ATOM 239 CB ASP A 15 -9.093 -7.950 -6.478 1.00 0.00 C ATOM 240 CG ASP A 15 -10.172 -8.876 -7.030 1.00 0.00 C ATOM 241 OD1 ASP A 15 -9.987 -9.381 -8.125 1.00 0.00 O ATOM 242 OD2 ASP A 15 -11.167 -9.065 -6.350 1.00 0.00 O ATOM 0 H ASP A 15 -7.193 -9.516 -6.783 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.464 -7.599 -8.509 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.658 -8.382 -5.577 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.533 -6.995 -6.193 1.00 0.00 H new ATOM 247 N MET A 16 -6.626 -6.457 -5.991 1.00 0.00 N ATOM 248 CA MET A 16 -5.843 -5.313 -5.546 1.00 0.00 C ATOM 249 C MET A 16 -4.903 -4.841 -6.649 1.00 0.00 C ATOM 250 O MET A 16 -4.000 -5.569 -7.061 1.00 0.00 O ATOM 251 CB MET A 16 -5.028 -5.695 -4.312 1.00 0.00 C ATOM 252 CG MET A 16 -5.881 -5.511 -3.057 1.00 0.00 C ATOM 253 SD MET A 16 -5.485 -6.814 -1.864 1.00 0.00 S ATOM 254 CE MET A 16 -7.068 -6.806 -0.986 1.00 0.00 C ATOM 0 H MET A 16 -6.679 -7.222 -5.319 1.00 0.00 H new ATOM 0 HA MET A 16 -6.527 -4.502 -5.299 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.696 -6.730 -4.389 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.133 -5.077 -4.249 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.694 -4.531 -2.617 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.939 -5.548 -3.315 1.00 0.00 H new ATOM 0 HE1 MET A 16 -7.046 -7.550 -0.190 1.00 0.00 H new ATOM 0 HE2 MET A 16 -7.240 -5.819 -0.556 1.00 0.00 H new ATOM 0 HE3 MET A 16 -7.872 -7.043 -1.683 1.00 0.00 H new ATOM 264 N LYS A 17 -5.118 -3.618 -7.115 1.00 0.00 N ATOM 265 CA LYS A 17 -4.279 -3.056 -8.165 1.00 0.00 C ATOM 266 C LYS A 17 -3.630 -1.762 -7.688 1.00 0.00 C ATOM 267 O LYS A 17 -2.894 -1.115 -8.432 1.00 0.00 O ATOM 268 CB LYS A 17 -5.113 -2.779 -9.418 1.00 0.00 C ATOM 269 CG LYS A 17 -4.225 -2.907 -10.658 1.00 0.00 C ATOM 270 CD LYS A 17 -4.650 -1.876 -11.706 1.00 0.00 C ATOM 271 CE LYS A 17 -3.574 -1.779 -12.790 1.00 0.00 C ATOM 272 NZ LYS A 17 -3.776 -0.534 -13.582 1.00 0.00 N ATOM 0 H LYS A 17 -5.860 -3.000 -6.786 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.499 -3.779 -8.406 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.944 -3.482 -9.478 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.544 -1.779 -9.368 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.181 -2.754 -10.386 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.303 -3.913 -11.071 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.603 -2.164 -12.149 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.797 -0.903 -11.236 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.584 -1.776 -12.335 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.622 -2.650 -13.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.045 -0.469 -14.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.715 -0.555 -14.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.709 0.292 -12.954 1.00 0.00 H new ATOM 286 N PHE A 18 -3.908 -1.390 -6.442 1.00 0.00 N ATOM 287 CA PHE A 18 -3.344 -0.169 -5.882 1.00 0.00 C ATOM 288 C PHE A 18 -2.670 -0.443 -4.544 1.00 0.00 C ATOM 289 O PHE A 18 -3.212 -1.148 -3.694 1.00 0.00 O ATOM 290 CB PHE A 18 -4.440 0.879 -5.688 1.00 0.00 C ATOM 291 CG PHE A 18 -5.154 1.122 -6.998 1.00 0.00 C ATOM 292 CD1 PHE A 18 -6.133 0.223 -7.442 1.00 0.00 C ATOM 293 CD2 PHE A 18 -4.839 2.250 -7.765 1.00 0.00 C ATOM 294 CE1 PHE A 18 -6.795 0.453 -8.654 1.00 0.00 C ATOM 295 CE2 PHE A 18 -5.503 2.479 -8.977 1.00 0.00 C ATOM 296 CZ PHE A 18 -6.479 1.581 -9.422 1.00 0.00 C ATOM 0 H PHE A 18 -4.514 -1.911 -5.808 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.598 0.206 -6.583 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.150 0.540 -4.934 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.006 1.809 -5.322 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.377 -0.647 -6.850 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.085 2.943 -7.423 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.550 -0.239 -8.997 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.261 3.350 -9.568 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.989 1.757 -10.358 1.00 0.00 H new ATOM 306 N CYS A 19 -1.489 0.137 -4.360 1.00 0.00 N ATOM 307 CA CYS A 19 -0.754 -0.032 -3.113 1.00 0.00 C ATOM 308 C CYS A 19 -0.919 1.209 -2.250 1.00 0.00 C ATOM 309 O CYS A 19 -0.782 2.330 -2.735 1.00 0.00 O ATOM 310 CB CYS A 19 0.731 -0.268 -3.391 1.00 0.00 C ATOM 311 SG CYS A 19 0.923 -1.648 -4.546 1.00 0.00 S ATOM 0 H CYS A 19 -1.024 0.724 -5.053 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.154 -0.900 -2.589 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.181 0.633 -3.808 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.255 -0.484 -2.460 1.00 0.00 H new ATOM 316 N TYR A 20 -1.227 1.011 -0.975 1.00 0.00 N ATOM 317 CA TYR A 20 -1.425 2.144 -0.080 1.00 0.00 C ATOM 318 C TYR A 20 -0.402 2.160 1.048 1.00 0.00 C ATOM 319 O TYR A 20 0.088 1.118 1.483 1.00 0.00 O ATOM 320 CB TYR A 20 -2.837 2.106 0.508 1.00 0.00 C ATOM 321 CG TYR A 20 -2.933 1.009 1.543 1.00 0.00 C ATOM 322 CD1 TYR A 20 -3.209 -0.306 1.146 1.00 0.00 C ATOM 323 CD2 TYR A 20 -2.750 1.307 2.899 1.00 0.00 C ATOM 324 CE1 TYR A 20 -3.302 -1.320 2.106 1.00 0.00 C ATOM 325 CE2 TYR A 20 -2.842 0.292 3.858 1.00 0.00 C ATOM 326 CZ TYR A 20 -3.119 -1.022 3.461 1.00 0.00 C ATOM 327 OH TYR A 20 -3.211 -2.023 4.406 1.00 0.00 O ATOM 0 H TYR A 20 -1.344 0.094 -0.543 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.293 3.053 -0.667 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.078 3.068 0.961 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.566 1.935 -0.284 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.350 -0.537 0.100 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.538 2.321 3.205 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.515 -2.334 1.801 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.699 0.522 4.904 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.057 -1.646 5.297 1.00 0.00 H new ATOM 337 N HIS A 21 -0.095 3.366 1.517 1.00 0.00 N ATOM 338 CA HIS A 21 0.861 3.550 2.600 1.00 0.00 C ATOM 339 C HIS A 21 0.219 4.355 3.724 1.00 0.00 C ATOM 340 O HIS A 21 0.023 5.563 3.599 1.00 0.00 O ATOM 341 CB HIS A 21 2.095 4.293 2.084 1.00 0.00 C ATOM 342 CG HIS A 21 3.301 3.889 2.887 1.00 0.00 C ATOM 343 ND1 HIS A 21 4.590 4.010 2.392 1.00 0.00 N ATOM 344 CD2 HIS A 21 3.431 3.369 4.151 1.00 0.00 C ATOM 345 CE1 HIS A 21 5.433 3.571 3.345 1.00 0.00 C ATOM 346 NE2 HIS A 21 4.778 3.169 4.438 1.00 0.00 N ATOM 0 H HIS A 21 -0.497 4.233 1.161 1.00 0.00 H new ATOM 0 HA HIS A 21 1.160 2.572 2.978 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.255 4.065 1.030 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.941 5.370 2.158 1.00 0.00 H new ATOM 0 HD1 HIS A 21 4.852 4.367 1.473 1.00 0.00 H new ATOM 0 HD2 HIS A 21 2.613 3.149 4.821 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.508 3.547 3.239 1.00 0.00 H new ATOM 354 N ASN A 22 -0.114 3.681 4.819 1.00 0.00 N ATOM 355 CA ASN A 22 -0.744 4.356 5.949 1.00 0.00 C ATOM 356 C ASN A 22 0.307 4.998 6.849 1.00 0.00 C ATOM 357 O ASN A 22 1.295 4.364 7.219 1.00 0.00 O ATOM 358 CB ASN A 22 -1.573 3.358 6.761 1.00 0.00 C ATOM 359 CG ASN A 22 -2.983 3.899 6.971 1.00 0.00 C ATOM 360 OD1 ASN A 22 -3.155 5.008 7.476 1.00 0.00 O ATOM 361 ND2 ASN A 22 -4.009 3.177 6.612 1.00 0.00 N ATOM 0 H ASN A 22 0.039 2.681 4.949 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.396 5.137 5.559 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.616 2.401 6.241 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.097 3.177 7.725 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.955 3.532 6.750 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.865 2.258 6.194 1.00 0.00 H new ATOM 368 N THR A 23 0.084 6.260 7.199 1.00 0.00 N ATOM 369 CA THR A 23 1.014 6.982 8.059 1.00 0.00 C ATOM 370 C THR A 23 0.413 7.172 9.448 1.00 0.00 C ATOM 371 O THR A 23 1.126 7.476 10.405 1.00 0.00 O ATOM 372 CB THR A 23 1.342 8.346 7.449 1.00 0.00 C ATOM 373 OG1 THR A 23 0.378 9.299 7.875 1.00 0.00 O ATOM 374 CG2 THR A 23 1.323 8.244 5.924 1.00 0.00 C ATOM 0 H THR A 23 -0.728 6.802 6.902 1.00 0.00 H new ATOM 0 HA THR A 23 1.930 6.398 8.146 1.00 0.00 H new ATOM 0 HB THR A 23 2.333 8.661 7.776 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.588 10.174 7.486 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.557 9.217 5.491 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.065 7.514 5.599 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.334 7.928 5.593 1.00 0.00 H new ATOM 382 N GLY A 24 -0.899 6.991 9.551 1.00 0.00 N ATOM 383 CA GLY A 24 -1.583 7.143 10.829 1.00 0.00 C ATOM 384 C GLY A 24 -1.539 8.592 11.305 1.00 0.00 C ATOM 385 O GLY A 24 -1.262 9.504 10.526 1.00 0.00 O ATOM 0 H GLY A 24 -1.506 6.741 8.771 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.619 6.820 10.731 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.117 6.498 11.574 1.00 0.00 H new ATOM 389 N MET A 25 -1.815 8.796 12.589 1.00 0.00 N ATOM 390 CA MET A 25 -1.806 10.137 13.162 1.00 0.00 C ATOM 391 C MET A 25 -0.742 10.249 14.252 1.00 0.00 C ATOM 392 O MET A 25 -0.983 9.883 15.403 1.00 0.00 O ATOM 393 CB MET A 25 -3.180 10.457 13.756 1.00 0.00 C ATOM 394 CG MET A 25 -3.999 11.261 12.745 1.00 0.00 C ATOM 395 SD MET A 25 -3.594 13.019 12.901 1.00 0.00 S ATOM 396 CE MET A 25 -5.257 13.662 12.595 1.00 0.00 C ATOM 0 H MET A 25 -2.047 8.054 13.249 1.00 0.00 H new ATOM 0 HA MET A 25 -1.575 10.849 12.370 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.702 9.534 14.011 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.065 11.024 14.680 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.787 10.916 11.733 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.064 11.106 12.918 1.00 0.00 H new ATOM 0 HE1 MET A 25 -5.241 14.751 12.645 1.00 0.00 H new ATOM 0 HE2 MET A 25 -5.592 13.349 11.606 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.941 13.275 13.350 1.00 0.00 H new ATOM 406 N PRO A 26 0.422 10.739 13.913 1.00 0.00 N ATOM 407 CA PRO A 26 1.544 10.897 14.884 1.00 0.00 C ATOM 408 C PRO A 26 1.093 11.548 16.190 1.00 0.00 C ATOM 409 O PRO A 26 1.308 12.742 16.406 1.00 0.00 O ATOM 410 CB PRO A 26 2.542 11.787 14.144 1.00 0.00 C ATOM 411 CG PRO A 26 2.281 11.552 12.694 1.00 0.00 C ATOM 412 CD PRO A 26 0.798 11.198 12.566 1.00 0.00 C ATOM 0 HA PRO A 26 1.964 9.936 15.182 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.401 12.836 14.404 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.568 11.529 14.406 1.00 0.00 H new ATOM 0 HG2 PRO A 26 2.519 12.440 12.109 1.00 0.00 H new ATOM 0 HG3 PRO A 26 2.906 10.744 12.314 1.00 0.00 H new ATOM 0 HD2 PRO A 26 0.207 12.061 12.259 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.637 10.420 11.820 1.00 0.00 H new ATOM 420 N PHE A 27 0.470 10.757 17.057 1.00 0.00 N ATOM 421 CA PHE A 27 -0.003 11.265 18.340 1.00 0.00 C ATOM 422 C PHE A 27 0.475 10.365 19.475 1.00 0.00 C ATOM 423 O PHE A 27 1.520 10.612 20.077 1.00 0.00 O ATOM 424 CB PHE A 27 -1.533 11.331 18.344 1.00 0.00 C ATOM 425 CG PHE A 27 -1.981 12.774 18.334 1.00 0.00 C ATOM 426 CD1 PHE A 27 -1.880 13.531 17.161 1.00 0.00 C ATOM 427 CD2 PHE A 27 -2.497 13.354 19.499 1.00 0.00 C ATOM 428 CE1 PHE A 27 -2.295 14.867 17.152 1.00 0.00 C ATOM 429 CE2 PHE A 27 -2.912 14.691 19.490 1.00 0.00 C ATOM 430 CZ PHE A 27 -2.811 15.449 18.317 1.00 0.00 C ATOM 0 H PHE A 27 0.282 9.767 16.896 1.00 0.00 H new ATOM 0 HA PHE A 27 0.401 12.266 18.489 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.931 10.811 17.473 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.926 10.824 19.225 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.482 13.084 16.262 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -2.575 12.770 20.404 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.217 15.450 16.246 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.310 15.138 20.389 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.130 16.481 18.310 1.00 0.00 H new ATOM 440 N ARG A 28 -0.292 9.317 19.756 1.00 0.00 N ATOM 441 CA ARG A 28 0.067 8.383 20.817 1.00 0.00 C ATOM 442 C ARG A 28 0.720 7.138 20.225 1.00 0.00 C ATOM 443 O ARG A 28 0.095 6.402 19.460 1.00 0.00 O ATOM 444 CB ARG A 28 -1.180 7.983 21.607 1.00 0.00 C ATOM 445 CG ARG A 28 -2.330 7.700 20.639 1.00 0.00 C ATOM 446 CD ARG A 28 -3.394 6.856 21.343 1.00 0.00 C ATOM 447 NE ARG A 28 -3.720 7.435 22.640 1.00 0.00 N ATOM 448 CZ ARG A 28 -4.098 6.670 23.659 1.00 0.00 C ATOM 449 NH1 ARG A 28 -4.179 5.376 23.508 1.00 0.00 N ATOM 450 NH2 ARG A 28 -4.388 7.212 24.810 1.00 0.00 N ATOM 0 H ARG A 28 -1.160 9.094 19.268 1.00 0.00 H new ATOM 0 HA ARG A 28 0.775 8.872 21.486 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.973 7.099 22.210 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.458 8.781 22.296 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.765 8.637 20.291 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.958 7.175 19.759 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.291 6.800 20.726 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.032 5.836 21.473 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.657 8.445 22.768 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.952 4.952 22.608 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.469 4.788 24.290 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.325 8.223 24.928 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.678 6.625 25.592 1.00 0.00 H new ATOM 464 N ASN A 29 1.980 6.910 20.577 1.00 0.00 N ATOM 465 CA ASN A 29 2.703 5.753 20.065 1.00 0.00 C ATOM 466 C ASN A 29 2.540 5.656 18.551 1.00 0.00 C ATOM 467 O ASN A 29 1.863 6.481 17.938 1.00 0.00 O ATOM 468 CB ASN A 29 2.178 4.474 20.721 1.00 0.00 C ATOM 469 CG ASN A 29 3.277 3.418 20.757 1.00 0.00 C ATOM 470 OD1 ASN A 29 4.283 3.590 21.446 1.00 0.00 O ATOM 471 ND2 ASN A 29 3.146 2.328 20.051 1.00 0.00 N ATOM 0 H ASN A 29 2.517 7.504 21.208 1.00 0.00 H new ATOM 0 HA ASN A 29 3.760 5.871 20.302 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.835 4.689 21.733 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.318 4.097 20.167 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.877 1.617 20.070 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.312 2.187 19.481 1.00 0.00 H new ATOM 478 N LEU A 30 3.163 4.647 17.954 1.00 0.00 N ATOM 479 CA LEU A 30 3.075 4.459 16.510 1.00 0.00 C ATOM 480 C LEU A 30 2.514 3.080 16.181 1.00 0.00 C ATOM 481 O LEU A 30 2.892 2.082 16.793 1.00 0.00 O ATOM 482 CB LEU A 30 4.459 4.620 15.880 1.00 0.00 C ATOM 483 CG LEU A 30 5.088 5.929 16.360 1.00 0.00 C ATOM 484 CD1 LEU A 30 6.539 6.005 15.883 1.00 0.00 C ATOM 485 CD2 LEU A 30 4.301 7.113 15.791 1.00 0.00 C ATOM 0 H LEU A 30 3.729 3.952 18.441 1.00 0.00 H new ATOM 0 HA LEU A 30 2.402 5.214 16.102 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.095 3.777 16.152 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.378 4.620 14.793 1.00 0.00 H new ATOM 0 HG LEU A 30 5.062 5.965 17.449 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.986 6.938 16.226 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.100 5.163 16.289 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.566 5.968 14.794 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.749 8.046 16.133 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.326 7.077 14.702 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.267 7.061 16.133 1.00 0.00 H new ATOM 497 N LYS A 31 1.607 3.034 15.209 1.00 0.00 N ATOM 498 CA LYS A 31 0.996 1.773 14.806 1.00 0.00 C ATOM 499 C LYS A 31 1.873 1.047 13.792 1.00 0.00 C ATOM 500 O LYS A 31 1.381 0.525 12.792 1.00 0.00 O ATOM 501 CB LYS A 31 -0.384 2.034 14.197 1.00 0.00 C ATOM 502 CG LYS A 31 -1.232 2.838 15.184 1.00 0.00 C ATOM 503 CD LYS A 31 -2.699 2.418 15.061 1.00 0.00 C ATOM 504 CE LYS A 31 -3.495 2.994 16.234 1.00 0.00 C ATOM 505 NZ LYS A 31 -2.953 4.335 16.592 1.00 0.00 N ATOM 0 H LYS A 31 1.281 3.849 14.690 1.00 0.00 H new ATOM 0 HA LYS A 31 0.892 1.144 15.690 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.282 2.580 13.259 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.875 1.089 13.964 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.880 2.671 16.202 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.130 3.904 14.982 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.112 2.774 14.117 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.778 1.331 15.053 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.549 3.075 15.967 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.434 2.325 17.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.640 4.839 17.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.060 4.221 17.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.780 4.882 15.725 1.00 0.00 H new ATOM 519 N LEU A 32 3.175 1.017 14.058 1.00 0.00 N ATOM 520 CA LEU A 32 4.112 0.349 13.162 1.00 0.00 C ATOM 521 C LEU A 32 3.780 0.660 11.706 1.00 0.00 C ATOM 522 O LEU A 32 2.929 1.502 11.419 1.00 0.00 O ATOM 523 CB LEU A 32 4.057 -1.163 13.386 1.00 0.00 C ATOM 524 CG LEU A 32 4.830 -1.519 14.656 1.00 0.00 C ATOM 525 CD1 LEU A 32 4.387 -2.896 15.155 1.00 0.00 C ATOM 526 CD2 LEU A 32 6.329 -1.548 14.348 1.00 0.00 C ATOM 0 H LEU A 32 3.603 1.444 14.880 1.00 0.00 H new ATOM 0 HA LEU A 32 5.116 0.715 13.379 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.021 -1.491 13.474 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.484 -1.684 12.529 1.00 0.00 H new ATOM 0 HG LEU A 32 4.629 -0.772 15.424 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.938 -3.150 16.060 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.319 -2.878 15.373 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.587 -3.643 14.387 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.881 -1.802 15.253 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.528 -2.295 13.580 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.646 -0.568 13.992 1.00 0.00 H new ATOM 538 N ILE A 33 4.455 -0.029 10.792 1.00 0.00 N ATOM 539 CA ILE A 33 4.223 0.177 9.369 1.00 0.00 C ATOM 540 C ILE A 33 2.880 -0.416 8.959 1.00 0.00 C ATOM 541 O ILE A 33 2.588 -1.576 9.252 1.00 0.00 O ATOM 542 CB ILE A 33 5.345 -0.475 8.559 1.00 0.00 C ATOM 543 CG1 ILE A 33 5.525 0.280 7.241 1.00 0.00 C ATOM 544 CG2 ILE A 33 4.990 -1.934 8.266 1.00 0.00 C ATOM 545 CD1 ILE A 33 6.389 1.520 7.477 1.00 0.00 C ATOM 0 H ILE A 33 5.163 -0.730 11.010 1.00 0.00 H new ATOM 0 HA ILE A 33 4.210 1.248 9.169 1.00 0.00 H new ATOM 0 HB ILE A 33 6.272 -0.438 9.131 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.994 -0.367 6.500 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.554 0.571 6.841 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.792 -2.395 7.689 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.863 -2.473 9.205 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.062 -1.975 7.695 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.517 2.058 6.538 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.902 2.170 8.204 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.364 1.217 7.858 1.00 0.00 H new ATOM 557 N LEU A 34 2.065 0.385 8.283 1.00 0.00 N ATOM 558 CA LEU A 34 0.755 -0.073 7.844 1.00 0.00 C ATOM 559 C LEU A 34 0.618 0.058 6.330 1.00 0.00 C ATOM 560 O LEU A 34 -0.342 0.648 5.832 1.00 0.00 O ATOM 561 CB LEU A 34 -0.338 0.743 8.536 1.00 0.00 C ATOM 562 CG LEU A 34 -0.815 0.004 9.787 1.00 0.00 C ATOM 563 CD1 LEU A 34 -1.176 1.019 10.873 1.00 0.00 C ATOM 564 CD2 LEU A 34 -2.047 -0.835 9.444 1.00 0.00 C ATOM 0 H LEU A 34 2.287 1.348 8.029 1.00 0.00 H new ATOM 0 HA LEU A 34 0.647 -1.124 8.112 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.045 1.727 8.806 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.174 0.902 7.855 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.020 -0.648 10.149 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.516 0.492 11.765 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.299 1.618 11.118 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.971 1.671 10.512 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.388 -1.362 10.335 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.842 -0.183 9.082 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.791 -1.559 8.670 1.00 0.00 H new ATOM 576 N GLN A 35 1.581 -0.498 5.604 1.00 0.00 N ATOM 577 CA GLN A 35 1.556 -0.440 4.146 1.00 0.00 C ATOM 578 C GLN A 35 1.050 -1.757 3.568 1.00 0.00 C ATOM 579 O GLN A 35 1.459 -2.834 4.002 1.00 0.00 O ATOM 580 CB GLN A 35 2.960 -0.149 3.612 1.00 0.00 C ATOM 581 CG GLN A 35 3.967 -1.089 4.277 1.00 0.00 C ATOM 582 CD GLN A 35 5.360 -0.850 3.705 1.00 0.00 C ATOM 583 OE1 GLN A 35 5.496 -0.337 2.595 1.00 0.00 O ATOM 584 NE2 GLN A 35 6.409 -1.193 4.402 1.00 0.00 N ATOM 0 H GLN A 35 2.383 -0.991 5.996 1.00 0.00 H new ATOM 0 HA GLN A 35 0.880 0.360 3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.983 -0.281 2.530 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.228 0.888 3.812 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.974 -0.924 5.354 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.671 -2.126 4.115 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.293 -1.618 5.322 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.344 -1.036 4.027 1.00 0.00 H new ATOM 593 N GLY A 36 0.157 -1.665 2.588 1.00 0.00 N ATOM 594 CA GLY A 36 -0.399 -2.859 1.959 1.00 0.00 C ATOM 595 C GLY A 36 -1.178 -2.499 0.700 1.00 0.00 C ATOM 596 O GLY A 36 -1.149 -1.355 0.246 1.00 0.00 O ATOM 0 H GLY A 36 -0.195 -0.784 2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.405 -3.551 1.708 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.054 -3.373 2.662 1.00 0.00 H new ATOM 600 N CYS A 37 -1.874 -3.482 0.136 1.00 0.00 N ATOM 601 CA CYS A 37 -2.656 -3.252 -1.073 1.00 0.00 C ATOM 602 C CYS A 37 -4.136 -3.116 -0.747 1.00 0.00 C ATOM 603 O CYS A 37 -4.593 -3.554 0.308 1.00 0.00 O ATOM 604 CB CYS A 37 -2.458 -4.404 -2.056 1.00 0.00 C ATOM 605 SG CYS A 37 -1.094 -5.450 -1.492 1.00 0.00 S ATOM 0 H CYS A 37 -1.912 -4.437 0.493 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.309 -2.323 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.373 -4.991 -2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.244 -4.014 -3.051 1.00 0.00 H new ATOM 610 N SER A 38 -4.881 -2.506 -1.664 1.00 0.00 N ATOM 611 CA SER A 38 -6.314 -2.321 -1.459 1.00 0.00 C ATOM 612 C SER A 38 -6.984 -1.807 -2.729 1.00 0.00 C ATOM 613 O SER A 38 -6.560 -0.805 -3.305 1.00 0.00 O ATOM 614 CB SER A 38 -6.555 -1.333 -0.319 1.00 0.00 C ATOM 615 OG SER A 38 -7.868 -1.517 0.193 1.00 0.00 O ATOM 0 H SER A 38 -4.523 -2.136 -2.544 1.00 0.00 H new ATOM 0 HA SER A 38 -6.748 -3.288 -1.203 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.820 -1.485 0.471 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.432 -0.311 -0.676 1.00 0.00 H new ATOM 0 HG SER A 38 -8.025 -0.886 0.926 1.00 0.00 H new ATOM 621 N SER A 39 -8.037 -2.498 -3.155 1.00 0.00 N ATOM 622 CA SER A 39 -8.765 -2.099 -4.353 1.00 0.00 C ATOM 623 C SER A 39 -9.601 -0.854 -4.075 1.00 0.00 C ATOM 624 O SER A 39 -9.884 -0.533 -2.922 1.00 0.00 O ATOM 625 CB SER A 39 -9.677 -3.238 -4.812 1.00 0.00 C ATOM 626 OG SER A 39 -11.012 -2.759 -4.908 1.00 0.00 O ATOM 0 H SER A 39 -8.402 -3.330 -2.692 1.00 0.00 H new ATOM 0 HA SER A 39 -8.045 -1.873 -5.139 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.345 -3.619 -5.778 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.626 -4.068 -4.107 1.00 0.00 H new ATOM 0 HG SER A 39 -11.600 -3.485 -5.203 1.00 0.00 H new ATOM 632 N SER A 40 -9.989 -0.152 -5.135 1.00 0.00 N ATOM 633 CA SER A 40 -10.789 1.059 -4.982 1.00 0.00 C ATOM 634 C SER A 40 -10.328 1.843 -3.758 1.00 0.00 C ATOM 635 O SER A 40 -11.140 2.270 -2.937 1.00 0.00 O ATOM 636 CB SER A 40 -12.267 0.695 -4.836 1.00 0.00 C ATOM 637 OG SER A 40 -13.033 1.887 -4.709 1.00 0.00 O ATOM 0 H SER A 40 -9.766 -0.397 -6.100 1.00 0.00 H new ATOM 0 HA SER A 40 -10.659 1.678 -5.869 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.601 0.125 -5.703 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.413 0.060 -3.962 1.00 0.00 H new ATOM 0 HG SER A 40 -12.743 2.379 -3.912 1.00 0.00 H new ATOM 643 N CYS A 41 -9.018 2.024 -3.644 1.00 0.00 N ATOM 644 CA CYS A 41 -8.443 2.753 -2.518 1.00 0.00 C ATOM 645 C CYS A 41 -8.840 4.226 -2.567 1.00 0.00 C ATOM 646 O CYS A 41 -8.922 4.822 -3.640 1.00 0.00 O ATOM 647 CB CYS A 41 -6.921 2.635 -2.555 1.00 0.00 C ATOM 648 SG CYS A 41 -6.214 3.379 -1.062 1.00 0.00 S ATOM 0 H CYS A 41 -8.334 1.677 -4.316 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.825 2.320 -1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.629 1.587 -2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.529 3.133 -3.442 1.00 0.00 H new ATOM 653 N SER A 42 -9.081 4.806 -1.395 1.00 0.00 N ATOM 654 CA SER A 42 -9.466 6.211 -1.313 1.00 0.00 C ATOM 655 C SER A 42 -8.308 7.054 -0.786 1.00 0.00 C ATOM 656 O SER A 42 -8.200 7.294 0.417 1.00 0.00 O ATOM 657 CB SER A 42 -10.676 6.366 -0.391 1.00 0.00 C ATOM 658 OG SER A 42 -11.822 6.685 -1.170 1.00 0.00 O ATOM 0 H SER A 42 -9.017 4.329 -0.496 1.00 0.00 H new ATOM 0 HA SER A 42 -9.725 6.558 -2.313 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.845 5.444 0.165 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.491 7.151 0.343 1.00 0.00 H new ATOM 0 HG SER A 42 -12.600 6.783 -0.582 1.00 0.00 H new ATOM 664 N GLU A 43 -7.446 7.502 -1.693 1.00 0.00 N ATOM 665 CA GLU A 43 -6.298 8.317 -1.307 1.00 0.00 C ATOM 666 C GLU A 43 -6.697 9.340 -0.248 1.00 0.00 C ATOM 667 O GLU A 43 -7.582 10.167 -0.470 1.00 0.00 O ATOM 668 CB GLU A 43 -5.737 9.042 -2.531 1.00 0.00 C ATOM 669 CG GLU A 43 -4.370 9.637 -2.188 1.00 0.00 C ATOM 670 CD GLU A 43 -4.018 10.742 -3.178 1.00 0.00 C ATOM 671 OE1 GLU A 43 -4.462 11.860 -2.972 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.309 10.455 -4.128 1.00 0.00 O ATOM 0 H GLU A 43 -7.519 7.317 -2.693 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.534 7.660 -0.891 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.645 8.349 -3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.421 9.831 -2.845 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.382 10.037 -1.174 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.608 8.858 -2.214 1.00 0.00 H new ATOM 679 N THR A 44 -6.034 9.280 0.903 1.00 0.00 N ATOM 680 CA THR A 44 -6.322 10.207 1.992 1.00 0.00 C ATOM 681 C THR A 44 -5.026 10.786 2.553 1.00 0.00 C ATOM 682 O THR A 44 -3.935 10.456 2.087 1.00 0.00 O ATOM 683 CB THR A 44 -7.084 9.487 3.106 1.00 0.00 C ATOM 684 OG1 THR A 44 -6.448 8.247 3.386 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.526 9.235 2.660 1.00 0.00 C ATOM 0 H THR A 44 -5.298 8.603 1.105 1.00 0.00 H new ATOM 0 HA THR A 44 -6.935 11.019 1.602 1.00 0.00 H new ATOM 0 HB THR A 44 -7.088 10.105 4.004 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.081 7.873 2.558 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.068 8.722 3.454 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.012 10.187 2.445 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.526 8.617 1.762 1.00 0.00 H new ATOM 693 N GLU A 45 -5.151 11.651 3.555 1.00 0.00 N ATOM 694 CA GLU A 45 -3.979 12.267 4.168 1.00 0.00 C ATOM 695 C GLU A 45 -3.239 11.258 5.040 1.00 0.00 C ATOM 696 O GLU A 45 -2.010 11.259 5.100 1.00 0.00 O ATOM 697 CB GLU A 45 -4.403 13.466 5.019 1.00 0.00 C ATOM 698 CG GLU A 45 -3.353 14.572 4.897 1.00 0.00 C ATOM 699 CD GLU A 45 -3.485 15.547 6.062 1.00 0.00 C ATOM 700 OE1 GLU A 45 -4.107 15.182 7.047 1.00 0.00 O ATOM 701 OE2 GLU A 45 -2.963 16.644 5.954 1.00 0.00 O ATOM 0 H GLU A 45 -6.043 11.939 3.957 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.312 12.604 3.375 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.375 13.834 4.690 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.512 13.166 6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.354 14.137 4.888 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.479 15.102 3.953 1.00 0.00 H new ATOM 708 N ASN A 46 -3.996 10.396 5.709 1.00 0.00 N ATOM 709 CA ASN A 46 -3.405 9.382 6.572 1.00 0.00 C ATOM 710 C ASN A 46 -3.106 8.117 5.774 1.00 0.00 C ATOM 711 O ASN A 46 -2.093 7.453 5.995 1.00 0.00 O ATOM 712 CB ASN A 46 -4.362 9.050 7.720 1.00 0.00 C ATOM 713 CG ASN A 46 -3.877 7.810 8.464 1.00 0.00 C ATOM 714 OD1 ASN A 46 -2.932 7.153 8.029 1.00 0.00 O ATOM 715 ND2 ASN A 46 -4.474 7.447 9.567 1.00 0.00 N ATOM 0 H ASN A 46 -5.015 10.379 5.671 1.00 0.00 H new ATOM 0 HA ASN A 46 -2.473 9.773 6.980 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.425 9.894 8.407 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -5.366 8.880 7.330 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.157 6.618 10.069 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.257 7.993 9.926 1.00 0.00 H new ATOM 722 N ASN A 47 -3.996 7.796 4.841 1.00 0.00 N ATOM 723 CA ASN A 47 -3.826 6.612 4.007 1.00 0.00 C ATOM 724 C ASN A 47 -3.808 7.006 2.531 1.00 0.00 C ATOM 725 O ASN A 47 -4.835 7.387 1.969 1.00 0.00 O ATOM 726 CB ASN A 47 -4.969 5.623 4.275 1.00 0.00 C ATOM 727 CG ASN A 47 -5.399 4.935 2.981 1.00 0.00 C ATOM 728 OD1 ASN A 47 -6.495 5.184 2.480 1.00 0.00 O ATOM 729 ND2 ASN A 47 -4.595 4.082 2.407 1.00 0.00 N ATOM 0 H ASN A 47 -4.838 8.336 4.644 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.877 6.136 4.252 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.648 4.876 5.001 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.817 6.149 4.713 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -4.875 3.620 1.542 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -3.687 3.877 2.824 1.00 0.00 H new ATOM 736 N LYS A 48 -2.637 6.912 1.910 1.00 0.00 N ATOM 737 CA LYS A 48 -2.507 7.263 0.500 1.00 0.00 C ATOM 738 C LYS A 48 -2.521 6.011 -0.366 1.00 0.00 C ATOM 739 O LYS A 48 -2.206 4.918 0.104 1.00 0.00 O ATOM 740 CB LYS A 48 -1.206 8.034 0.271 1.00 0.00 C ATOM 741 CG LYS A 48 -1.031 9.073 1.380 1.00 0.00 C ATOM 742 CD LYS A 48 -0.018 10.133 0.941 1.00 0.00 C ATOM 743 CE LYS A 48 1.400 9.639 1.231 1.00 0.00 C ATOM 744 NZ LYS A 48 2.279 9.948 0.068 1.00 0.00 N ATOM 0 H LYS A 48 -1.774 6.600 2.354 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.353 7.891 0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.360 7.347 0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.227 8.524 -0.702 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.988 9.543 1.605 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.691 8.588 2.295 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.131 10.340 -0.123 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.203 11.068 1.469 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.787 10.118 2.131 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.392 8.565 1.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.244 9.613 0.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.912 9.472 -0.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.295 10.976 -0.092 1.00 0.00 H new ATOM 758 N CYS A 49 -2.890 6.175 -1.631 1.00 0.00 N ATOM 759 CA CYS A 49 -2.940 5.045 -2.548 1.00 0.00 C ATOM 760 C CYS A 49 -2.062 5.289 -3.769 1.00 0.00 C ATOM 761 O CYS A 49 -2.091 6.365 -4.367 1.00 0.00 O ATOM 762 CB CYS A 49 -4.375 4.794 -3.008 1.00 0.00 C ATOM 763 SG CYS A 49 -5.526 5.181 -1.666 1.00 0.00 S ATOM 0 H CYS A 49 -3.156 7.070 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.568 4.171 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.600 5.408 -3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.493 3.754 -3.312 1.00 0.00 H new ATOM 768 N CYS A 50 -1.297 4.272 -4.138 1.00 0.00 N ATOM 769 CA CYS A 50 -0.422 4.357 -5.296 1.00 0.00 C ATOM 770 C CYS A 50 -0.987 3.499 -6.421 1.00 0.00 C ATOM 771 O CYS A 50 -1.952 2.762 -6.219 1.00 0.00 O ATOM 772 CB CYS A 50 0.982 3.872 -4.929 1.00 0.00 C ATOM 773 SG CYS A 50 2.217 4.929 -5.727 1.00 0.00 S ATOM 0 H CYS A 50 -1.265 3.377 -3.650 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.361 5.394 -5.625 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.114 3.894 -3.847 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.115 2.837 -5.246 1.00 0.00 H new ATOM 778 N SER A 51 -0.395 3.594 -7.602 1.00 0.00 N ATOM 779 CA SER A 51 -0.874 2.811 -8.733 1.00 0.00 C ATOM 780 C SER A 51 0.292 2.235 -9.525 1.00 0.00 C ATOM 781 O SER A 51 0.154 1.904 -10.702 1.00 0.00 O ATOM 782 CB SER A 51 -1.732 3.684 -9.648 1.00 0.00 C ATOM 783 OG SER A 51 -0.889 4.549 -10.397 1.00 0.00 O ATOM 0 H SER A 51 0.405 4.195 -7.802 1.00 0.00 H new ATOM 0 HA SER A 51 -1.475 1.988 -8.347 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.320 3.059 -10.320 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.438 4.267 -9.056 1.00 0.00 H new ATOM 0 HG SER A 51 -1.436 5.109 -10.986 1.00 0.00 H new ATOM 789 N THR A 52 1.440 2.115 -8.870 1.00 0.00 N ATOM 790 CA THR A 52 2.624 1.575 -9.521 1.00 0.00 C ATOM 791 C THR A 52 3.227 0.457 -8.680 1.00 0.00 C ATOM 792 O THR A 52 3.014 0.396 -7.469 1.00 0.00 O ATOM 793 CB THR A 52 3.660 2.679 -9.721 1.00 0.00 C ATOM 794 OG1 THR A 52 3.004 3.936 -9.793 1.00 0.00 O ATOM 795 CG2 THR A 52 4.429 2.424 -11.017 1.00 0.00 C ATOM 0 H THR A 52 1.575 2.383 -7.895 1.00 0.00 H new ATOM 0 HA THR A 52 2.333 1.173 -10.491 1.00 0.00 H new ATOM 0 HB THR A 52 4.356 2.684 -8.882 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.669 4.645 -9.920 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.169 3.211 -11.162 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.932 1.459 -10.958 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.735 2.420 -11.857 1.00 0.00 H new ATOM 803 N ASP A 53 3.982 -0.424 -9.324 1.00 0.00 N ATOM 804 CA ASP A 53 4.612 -1.533 -8.618 1.00 0.00 C ATOM 805 C ASP A 53 5.787 -1.034 -7.786 1.00 0.00 C ATOM 806 O ASP A 53 6.526 -0.143 -8.209 1.00 0.00 O ATOM 807 CB ASP A 53 5.102 -2.581 -9.618 1.00 0.00 C ATOM 808 CG ASP A 53 4.009 -2.876 -10.640 1.00 0.00 C ATOM 809 OD1 ASP A 53 3.027 -2.153 -10.656 1.00 0.00 O ATOM 810 OD2 ASP A 53 4.171 -3.823 -11.392 1.00 0.00 O ATOM 0 H ASP A 53 4.172 -0.394 -10.326 1.00 0.00 H new ATOM 0 HA ASP A 53 3.874 -1.984 -7.955 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.998 -2.222 -10.124 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.378 -3.496 -9.093 1.00 0.00 H new ATOM 815 N ARG A 54 5.954 -1.611 -6.603 1.00 0.00 N ATOM 816 CA ARG A 54 7.043 -1.216 -5.719 1.00 0.00 C ATOM 817 C ARG A 54 7.039 0.294 -5.504 1.00 0.00 C ATOM 818 O ARG A 54 8.092 0.930 -5.474 1.00 0.00 O ATOM 819 CB ARG A 54 8.384 -1.645 -6.316 1.00 0.00 C ATOM 820 CG ARG A 54 9.377 -1.908 -5.185 1.00 0.00 C ATOM 821 CD ARG A 54 10.695 -2.424 -5.765 1.00 0.00 C ATOM 822 NE ARG A 54 10.695 -2.299 -7.218 1.00 0.00 N ATOM 823 CZ ARG A 54 11.820 -2.425 -7.914 1.00 0.00 C ATOM 824 NH1 ARG A 54 12.944 -2.665 -7.297 1.00 0.00 N ATOM 825 NH2 ARG A 54 11.802 -2.309 -9.214 1.00 0.00 N ATOM 0 H ARG A 54 5.354 -2.349 -6.235 1.00 0.00 H new ATOM 0 HA ARG A 54 6.900 -1.709 -4.757 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.256 -2.543 -6.920 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.766 -0.868 -6.978 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.551 -0.992 -4.621 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.965 -2.638 -4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.529 -1.862 -5.345 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.840 -3.467 -5.483 1.00 0.00 H new ATOM 0 HE ARG A 54 9.819 -2.112 -7.707 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.959 -2.756 -6.281 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.808 -2.762 -7.830 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.924 -2.121 -9.697 1.00 0.00 H new ATOM 0 HH22 ARG A 54 12.666 -2.406 -9.747 1.00 0.00 H new ATOM 839 N CYS A 55 5.848 0.862 -5.356 1.00 0.00 N ATOM 840 CA CYS A 55 5.718 2.300 -5.144 1.00 0.00 C ATOM 841 C CYS A 55 5.887 2.640 -3.667 1.00 0.00 C ATOM 842 O CYS A 55 6.282 3.752 -3.316 1.00 0.00 O ATOM 843 CB CYS A 55 4.347 2.778 -5.625 1.00 0.00 C ATOM 844 SG CYS A 55 3.965 4.380 -4.873 1.00 0.00 S ATOM 0 H CYS A 55 4.964 0.354 -5.378 1.00 0.00 H new ATOM 0 HA CYS A 55 6.498 2.804 -5.714 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.341 2.864 -6.712 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.582 2.048 -5.359 1.00 0.00 H new ATOM 849 N ASN A 56 5.578 1.676 -2.806 1.00 0.00 N ATOM 850 CA ASN A 56 5.694 1.885 -1.367 1.00 0.00 C ATOM 851 C ASN A 56 7.041 1.385 -0.855 1.00 0.00 C ATOM 852 O ASN A 56 7.161 0.246 -0.403 1.00 0.00 O ATOM 853 CB ASN A 56 4.560 1.156 -0.642 1.00 0.00 C ATOM 854 CG ASN A 56 4.686 -0.352 -0.845 1.00 0.00 C ATOM 855 OD1 ASN A 56 4.255 -1.131 0.007 1.00 0.00 O ATOM 856 ND2 ASN A 56 5.252 -0.813 -1.926 1.00 0.00 N ATOM 0 H ASN A 56 5.248 0.750 -3.076 1.00 0.00 H new ATOM 0 HA ASN A 56 5.623 2.954 -1.167 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.589 1.390 0.422 1.00 0.00 H new ATOM 0 HB3 ASN A 56 3.597 1.501 -1.018 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.338 -1.820 -2.067 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.608 -0.167 -2.630 1.00 0.00 H new ATOM 863 N LYS A 57 8.052 2.247 -0.930 1.00 0.00 N ATOM 864 CA LYS A 57 9.389 1.886 -0.470 1.00 0.00 C ATOM 865 C LYS A 57 10.006 0.834 -1.386 1.00 0.00 C ATOM 866 O LYS A 57 10.725 -0.013 -0.882 1.00 0.00 O ATOM 867 CB LYS A 57 9.325 1.345 0.960 1.00 0.00 C ATOM 868 CG LYS A 57 10.672 1.571 1.650 1.00 0.00 C ATOM 869 CD LYS A 57 10.744 3.007 2.173 1.00 0.00 C ATOM 870 CE LYS A 57 12.050 3.656 1.707 1.00 0.00 C ATOM 871 NZ LYS A 57 12.090 5.074 2.163 1.00 0.00 N ATOM 872 OXT LYS A 57 9.752 0.891 -2.578 1.00 0.00 O ATOM 0 H LYS A 57 7.972 3.193 -1.302 1.00 0.00 H new ATOM 0 HA LYS A 57 10.011 2.781 -0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.531 1.846 1.515 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.084 0.282 0.948 1.00 0.00 H new ATOM 0 HG2 LYS A 57 10.794 0.867 2.473 1.00 0.00 H new ATOM 0 HG3 LYS A 57 11.487 1.387 0.950 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.891 3.580 1.810 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.692 3.012 3.262 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.904 3.110 2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 57 12.124 3.610 0.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 12.977 5.515 1.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.283 5.591 1.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.038 5.106 3.201 1.00 0.00 H new TER 886 LYS A 57