USER MOD reduce.3.24.130724 H: found=0, std=0, add=601, rem=0, adj=31 USER MOD reduce.3.24.130724 removed 591 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 39 CYS SG : rot 81:sc= 1.21 USER MOD Set 1.2: A 41 HIS : no HD1:sc= -5.11! C(o=-3.1!,f=-12!) USER MOD Set 1.3: A 114 CYS SG : rot 148:sc= 0.701 USER MOD Set 1.4: A 117 CYS SG : rot 123:sc= 0.0567 USER MOD Set 2.1: A 74 CYS SG : rot 90:sc= -1.61 USER MOD Set 2.2: A 79 CYS SG : rot -144:sc= -0.0862 USER MOD Set 2.3: A 95 HIS : no HE2:sc= -1.27! K(o=-8.6!,f=-9.5) USER MOD Set 2.4: A 99 THR OG1 : rot 158:sc= -0.262 USER MOD Set 2.5: A 101 HIS : no HE2:sc= -5.33 K(o=-8.6,f=-15!) USER MOD Set 3.1: A 96 SER OG : rot 39:sc= -1.03! USER MOD Set 3.2: A 97 GLN : amide:sc= -6.33! C(o=-7.4!,f=-10!) USER MOD Set 4.1: A 92 SER OG : rot 133:sc= 0.102 USER MOD Set 4.2: A 93 THR OG1 : rot -53:sc= 1.27 USER MOD Set 4.3: A 104 THR OG1 : rot 33:sc= -1.29 USER MOD Set 4.4: A 115 TYR OH : rot 0:sc= 1.05 USER MOD Set 5.1: A 61 CYS SG : rot 148:sc= -0.74 USER MOD Set 5.2: A 64 CYS SG : rot -30:sc= 0.032 USER MOD Set 5.3: A 84 CYS SG : rot -126:sc= -1.06 USER MOD Set 5.4: A 91 HIS : no HE2:sc= -1.19 K(o=-3,f=-5.1) USER MOD Single : A 44 SER OG : rot 49:sc= 1.09 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0235 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= -0.105 X(o=-0.1,f=0) USER MOD Single : A 56 LYS NZ :NH3+ -110:sc= -4.74! (180deg=-9.18!) USER MOD Single : A 57 SER OG : rot -44:sc= 1.25 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= -3.1! C(o=-3.1!,f=-7.8!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 ASN : amide:sc= -0.588 K(o=-0.59,f=-1.2!) USER MOD Single : A 80 SER OG : rot 170:sc= 0 USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.0224 X(o=-0.022,f=0) USER MOD Single : A 100 LYS NZ :NH3+ 166:sc=-0.00237 (180deg=-0.191) USER MOD Single : A 102 TYR OH : rot 30:sc= -0.56 USER MOD Single : A 106 ASN : amide:sc= -1.51 K(o=-1.5,f=-9.2!) USER MOD Single : A 108 THR OG1 : rot 180:sc=-0.000131 USER MOD Single : A 109 THR OG1 : rot 180:sc= 0 USER MOD Single : A 118 SER OG : rot 180:sc= -0.675 USER MOD Single : A 119 LYS NZ :NH3+ -153:sc= -0.0305 (180deg=-0.935) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 39 16.210 0.402 3.931 1.00 0.00 N ATOM 60 CA CYS A 39 15.801 -0.701 3.070 1.00 0.00 C ATOM 61 C CYS A 39 15.785 -0.261 1.600 1.00 0.00 C ATOM 62 O CYS A 39 15.294 0.820 1.271 1.00 0.00 O ATOM 63 CB CYS A 39 14.425 -1.225 3.510 1.00 0.00 C ATOM 64 SG CYS A 39 13.349 -1.780 2.166 1.00 0.00 S ATOM 0 HA CYS A 39 16.523 -1.512 3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.574 -2.054 4.202 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.913 -0.437 4.062 1.00 0.00 H new ATOM 0 HG CYS A 39 13.682 -2.986 1.814 1.00 0.00 H new ATOM 69 N PRO A 40 16.331 -1.098 0.697 1.00 0.00 N ATOM 70 CA PRO A 40 16.388 -0.792 -0.740 1.00 0.00 C ATOM 71 C PRO A 40 15.014 -0.762 -1.403 1.00 0.00 C ATOM 72 O PRO A 40 14.709 0.145 -2.178 1.00 0.00 O ATOM 73 CB PRO A 40 17.227 -1.937 -1.316 1.00 0.00 C ATOM 74 CG PRO A 40 17.064 -3.054 -0.344 1.00 0.00 C ATOM 75 CD PRO A 40 16.941 -2.406 1.004 1.00 0.00 C ATOM 0 HA PRO A 40 16.803 0.200 -0.917 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.879 -2.222 -2.309 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.274 -1.649 -1.416 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.180 -3.648 -0.575 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.919 -3.729 -0.377 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.316 -2.993 1.677 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.912 -2.294 1.487 1.00 0.00 H new ATOM 83 N HIS A 41 14.190 -1.763 -1.103 1.00 0.00 N ATOM 84 CA HIS A 41 12.852 -1.858 -1.679 1.00 0.00 C ATOM 85 C HIS A 41 12.117 -0.518 -1.611 1.00 0.00 C ATOM 86 O HIS A 41 11.658 -0.001 -2.629 1.00 0.00 O ATOM 87 CB HIS A 41 12.049 -2.945 -0.959 1.00 0.00 C ATOM 88 CG HIS A 41 12.825 -4.207 -0.727 1.00 0.00 C ATOM 89 ND1 HIS A 41 13.255 -4.566 0.529 1.00 0.00 N ATOM 90 CD2 HIS A 41 13.229 -5.144 -1.617 1.00 0.00 C ATOM 91 CE1 HIS A 41 13.907 -5.704 0.376 1.00 0.00 C ATOM 92 NE2 HIS A 41 13.918 -6.095 -0.907 1.00 0.00 N ATOM 0 H HIS A 41 14.426 -2.521 -0.463 1.00 0.00 H new ATOM 0 HA HIS A 41 12.954 -2.125 -2.731 1.00 0.00 H new ATOM 0 HB2 HIS A 41 11.706 -2.557 0.000 1.00 0.00 H new ATOM 0 HB3 HIS A 41 11.160 -3.177 -1.545 1.00 0.00 H new ATOM 0 HD2 HIS A 41 13.044 -5.143 -2.681 1.00 0.00 H new ATOM 0 HE1 HIS A 41 14.373 -6.251 1.182 1.00 0.00 H new ATOM 0 HE2 HIS A 41 14.354 -6.937 -1.283 1.00 0.00 H new ATOM 100 N LEU A 42 12.015 0.039 -0.410 1.00 0.00 N ATOM 101 CA LEU A 42 11.342 1.318 -0.210 1.00 0.00 C ATOM 102 C LEU A 42 12.213 2.473 -0.696 1.00 0.00 C ATOM 103 O LEU A 42 11.705 3.484 -1.179 1.00 0.00 O ATOM 104 CB LEU A 42 10.995 1.510 1.267 1.00 0.00 C ATOM 105 CG LEU A 42 12.194 1.567 2.215 1.00 0.00 C ATOM 106 CD1 LEU A 42 12.655 3.004 2.406 1.00 0.00 C ATOM 107 CD2 LEU A 42 11.845 0.934 3.554 1.00 0.00 C ATOM 0 H LEU A 42 12.391 -0.376 0.443 1.00 0.00 H new ATOM 0 HA LEU A 42 10.421 1.311 -0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.424 2.433 1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.343 0.694 1.580 1.00 0.00 H new ATOM 0 HG LEU A 42 13.012 1.001 1.770 1.00 0.00 H new ATOM 0 HD11 LEU A 42 13.509 3.025 3.083 1.00 0.00 H new ATOM 0 HD12 LEU A 42 12.945 3.424 1.443 1.00 0.00 H new ATOM 0 HD13 LEU A 42 11.842 3.594 2.829 1.00 0.00 H new ATOM 0 HD21 LEU A 42 12.709 0.983 4.216 1.00 0.00 H new ATOM 0 HD22 LEU A 42 11.011 1.473 4.005 1.00 0.00 H new ATOM 0 HD23 LEU A 42 11.564 -0.108 3.402 1.00 0.00 H new ATOM 119 N ASP A 43 13.526 2.319 -0.565 1.00 0.00 N ATOM 120 CA ASP A 43 14.460 3.354 -0.995 1.00 0.00 C ATOM 121 C ASP A 43 14.280 3.675 -2.479 1.00 0.00 C ATOM 122 O ASP A 43 14.666 4.750 -2.939 1.00 0.00 O ATOM 123 CB ASP A 43 15.901 2.914 -0.727 1.00 0.00 C ATOM 124 CG ASP A 43 16.913 3.977 -1.110 1.00 0.00 C ATOM 125 OD1 ASP A 43 16.680 5.162 -0.789 1.00 0.00 O ATOM 126 OD2 ASP A 43 17.938 3.625 -1.731 1.00 0.00 O ATOM 0 H ASP A 43 13.967 1.490 -0.166 1.00 0.00 H new ATOM 0 HA ASP A 43 14.249 4.256 -0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.014 2.674 0.330 1.00 0.00 H new ATOM 0 HB3 ASP A 43 16.109 2.001 -1.285 1.00 0.00 H new ATOM 131 N SER A 44 13.703 2.736 -3.224 1.00 0.00 N ATOM 132 CA SER A 44 13.487 2.923 -4.655 1.00 0.00 C ATOM 133 C SER A 44 12.137 3.581 -4.939 1.00 0.00 C ATOM 134 O SER A 44 12.042 4.478 -5.775 1.00 0.00 O ATOM 135 CB SER A 44 13.572 1.580 -5.383 1.00 0.00 C ATOM 136 OG SER A 44 13.180 0.515 -4.535 1.00 0.00 O ATOM 0 H SER A 44 13.377 1.840 -2.861 1.00 0.00 H new ATOM 0 HA SER A 44 14.270 3.586 -5.023 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.933 1.600 -6.266 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.592 1.415 -5.731 1.00 0.00 H new ATOM 0 HG SER A 44 12.328 0.736 -4.104 1.00 0.00 H new ATOM 142 N VAL A 45 11.096 3.132 -4.242 1.00 0.00 N ATOM 143 CA VAL A 45 9.758 3.685 -4.434 1.00 0.00 C ATOM 144 C VAL A 45 9.652 5.084 -3.836 1.00 0.00 C ATOM 145 O VAL A 45 10.122 5.334 -2.727 1.00 0.00 O ATOM 146 CB VAL A 45 8.674 2.786 -3.811 1.00 0.00 C ATOM 147 CG1 VAL A 45 8.679 1.411 -4.463 1.00 0.00 C ATOM 148 CG2 VAL A 45 8.870 2.669 -2.307 1.00 0.00 C ATOM 0 H VAL A 45 11.152 2.391 -3.543 1.00 0.00 H new ATOM 0 HA VAL A 45 9.593 3.737 -5.510 1.00 0.00 H new ATOM 0 HB VAL A 45 7.703 3.247 -3.992 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.906 0.790 -4.009 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.482 1.514 -5.530 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.652 0.943 -4.317 1.00 0.00 H new ATOM 0 HG21 VAL A 45 8.093 2.030 -1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.848 2.235 -2.100 1.00 0.00 H new ATOM 0 HG23 VAL A 45 8.809 3.659 -1.854 1.00 0.00 H new ATOM 158 N GLY A 46 9.030 5.994 -4.581 1.00 0.00 N ATOM 159 CA GLY A 46 8.873 7.357 -4.109 1.00 0.00 C ATOM 160 C GLY A 46 7.682 7.518 -3.184 1.00 0.00 C ATOM 161 O GLY A 46 7.312 6.587 -2.469 1.00 0.00 O ATOM 0 H GLY A 46 8.633 5.811 -5.502 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.779 7.664 -3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.757 8.023 -4.964 1.00 0.00 H new ATOM 165 N GLU A 47 7.082 8.705 -3.198 1.00 0.00 N ATOM 166 CA GLU A 47 5.927 8.987 -2.354 1.00 0.00 C ATOM 167 C GLU A 47 4.713 9.358 -3.200 1.00 0.00 C ATOM 168 O GLU A 47 4.837 9.655 -4.388 1.00 0.00 O ATOM 169 CB GLU A 47 6.249 10.121 -1.379 1.00 0.00 C ATOM 170 CG GLU A 47 5.539 9.994 -0.041 1.00 0.00 C ATOM 171 CD GLU A 47 6.008 11.024 0.967 1.00 0.00 C ATOM 172 OE1 GLU A 47 5.611 12.202 0.841 1.00 0.00 O ATOM 173 OE2 GLU A 47 6.772 10.653 1.882 1.00 0.00 O ATOM 0 H GLU A 47 7.377 9.486 -3.784 1.00 0.00 H new ATOM 0 HA GLU A 47 5.691 8.085 -1.789 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.325 10.148 -1.209 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.975 11.071 -1.837 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.465 10.102 -0.192 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.706 8.995 0.361 1.00 0.00 H new ATOM 180 N ILE A 48 3.538 9.339 -2.578 1.00 0.00 N ATOM 181 CA ILE A 48 2.300 9.674 -3.272 1.00 0.00 C ATOM 182 C ILE A 48 1.777 11.036 -2.835 1.00 0.00 C ATOM 183 O ILE A 48 2.003 11.466 -1.703 1.00 0.00 O ATOM 184 CB ILE A 48 1.210 8.615 -3.020 1.00 0.00 C ATOM 185 CG1 ILE A 48 1.772 7.209 -3.241 1.00 0.00 C ATOM 186 CG2 ILE A 48 0.012 8.862 -3.925 1.00 0.00 C ATOM 187 CD1 ILE A 48 0.787 6.108 -2.914 1.00 0.00 C ATOM 0 H ILE A 48 3.418 9.095 -1.595 1.00 0.00 H new ATOM 0 HA ILE A 48 2.532 9.700 -4.337 1.00 0.00 H new ATOM 0 HB ILE A 48 0.880 8.694 -1.984 1.00 0.00 H new ATOM 0 HG12 ILE A 48 2.084 7.110 -4.281 1.00 0.00 H new ATOM 0 HG13 ILE A 48 2.664 7.082 -2.627 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -0.750 8.106 -3.735 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -0.400 9.851 -3.722 1.00 0.00 H new ATOM 0 HG23 ILE A 48 0.326 8.807 -4.967 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.252 5.139 -3.094 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.494 6.181 -1.867 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.095 6.210 -3.546 1.00 0.00 H new ATOM 199 N THR A 49 1.076 11.713 -3.738 1.00 0.00 N ATOM 200 CA THR A 49 0.521 13.028 -3.445 1.00 0.00 C ATOM 201 C THR A 49 -0.747 12.906 -2.607 1.00 0.00 C ATOM 202 O THR A 49 -1.380 11.850 -2.569 1.00 0.00 O ATOM 203 CB THR A 49 0.218 13.777 -4.743 1.00 0.00 C ATOM 204 OG1 THR A 49 -0.436 12.929 -5.671 1.00 0.00 O ATOM 205 CG2 THR A 49 1.455 14.329 -5.419 1.00 0.00 C ATOM 0 H THR A 49 0.879 11.372 -4.679 1.00 0.00 H new ATOM 0 HA THR A 49 1.261 13.590 -2.874 1.00 0.00 H new ATOM 0 HB THR A 49 -0.420 14.611 -4.452 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.623 13.427 -6.494 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.169 14.848 -6.334 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.956 15.026 -4.748 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.132 13.510 -5.663 1.00 0.00 H new ATOM 213 N LYS A 50 -1.115 13.994 -1.936 1.00 0.00 N ATOM 214 CA LYS A 50 -2.308 14.008 -1.100 1.00 0.00 C ATOM 215 C LYS A 50 -3.555 13.732 -1.931 1.00 0.00 C ATOM 216 O LYS A 50 -4.513 13.126 -1.450 1.00 0.00 O ATOM 217 CB LYS A 50 -2.443 15.356 -0.390 1.00 0.00 C ATOM 218 CG LYS A 50 -1.448 15.550 0.744 1.00 0.00 C ATOM 219 CD LYS A 50 -2.090 15.301 2.100 1.00 0.00 C ATOM 220 CE LYS A 50 -1.691 16.366 3.109 1.00 0.00 C ATOM 221 NZ LYS A 50 -2.544 17.583 3.001 1.00 0.00 N ATOM 0 H LYS A 50 -0.603 14.876 -1.956 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.208 13.221 -0.353 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -2.311 16.156 -1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -3.454 15.449 0.006 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.605 14.872 0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.050 16.564 0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -3.175 15.288 1.993 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.794 14.319 2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.767 15.958 4.117 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.647 16.640 2.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.239 18.284 3.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.452 17.988 2.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.537 17.327 3.174 1.00 0.00 H new ATOM 235 N GLU A 51 -3.538 14.182 -3.181 1.00 0.00 N ATOM 236 CA GLU A 51 -4.668 13.986 -4.081 1.00 0.00 C ATOM 237 C GLU A 51 -4.941 12.501 -4.306 1.00 0.00 C ATOM 238 O GLU A 51 -6.091 12.064 -4.294 1.00 0.00 O ATOM 239 CB GLU A 51 -4.406 14.675 -5.421 1.00 0.00 C ATOM 240 CG GLU A 51 -5.661 15.237 -6.072 1.00 0.00 C ATOM 241 CD GLU A 51 -6.024 14.519 -7.358 1.00 0.00 C ATOM 242 OE1 GLU A 51 -6.206 13.284 -7.315 1.00 0.00 O ATOM 243 OE2 GLU A 51 -6.128 15.191 -8.405 1.00 0.00 O ATOM 0 H GLU A 51 -2.753 14.686 -3.594 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.548 14.430 -3.615 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.691 15.484 -5.271 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.942 13.962 -6.102 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -6.493 15.163 -5.372 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -5.514 16.297 -6.281 1.00 0.00 H new ATOM 250 N ASP A 52 -3.878 11.731 -4.513 1.00 0.00 N ATOM 251 CA ASP A 52 -4.009 10.298 -4.743 1.00 0.00 C ATOM 252 C ASP A 52 -4.384 9.569 -3.456 1.00 0.00 C ATOM 253 O ASP A 52 -5.179 8.628 -3.473 1.00 0.00 O ATOM 254 CB ASP A 52 -2.706 9.728 -5.305 1.00 0.00 C ATOM 255 CG ASP A 52 -2.693 9.700 -6.821 1.00 0.00 C ATOM 256 OD1 ASP A 52 -2.177 10.661 -7.428 1.00 0.00 O ATOM 257 OD2 ASP A 52 -3.200 8.716 -7.400 1.00 0.00 O ATOM 0 H ASP A 52 -2.918 12.075 -4.526 1.00 0.00 H new ATOM 0 HA ASP A 52 -4.807 10.146 -5.470 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.867 10.326 -4.948 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -2.561 8.717 -4.924 1.00 0.00 H new ATOM 262 N LEU A 53 -3.802 10.003 -2.343 1.00 0.00 N ATOM 263 CA LEU A 53 -4.071 9.384 -1.049 1.00 0.00 C ATOM 264 C LEU A 53 -5.474 9.720 -0.551 1.00 0.00 C ATOM 265 O LEU A 53 -6.102 8.918 0.139 1.00 0.00 O ATOM 266 CB LEU A 53 -3.029 9.829 -0.020 1.00 0.00 C ATOM 267 CG LEU A 53 -1.673 9.128 -0.123 1.00 0.00 C ATOM 268 CD1 LEU A 53 -0.771 9.535 1.032 1.00 0.00 C ATOM 269 CD2 LEU A 53 -1.852 7.617 -0.153 1.00 0.00 C ATOM 0 H LEU A 53 -3.142 10.780 -2.310 1.00 0.00 H new ATOM 0 HA LEU A 53 -4.008 8.304 -1.178 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -2.874 10.903 -0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -3.432 9.661 0.978 1.00 0.00 H new ATOM 0 HG LEU A 53 -1.199 9.436 -1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.189 9.026 0.941 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.614 10.613 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.241 9.258 1.976 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -0.876 7.136 -0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -2.349 7.291 0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.459 7.340 -1.015 1.00 0.00 H new ATOM 281 N ILE A 54 -5.962 10.909 -0.897 1.00 0.00 N ATOM 282 CA ILE A 54 -7.292 11.339 -0.472 1.00 0.00 C ATOM 283 C ILE A 54 -8.357 10.326 -0.893 1.00 0.00 C ATOM 284 O ILE A 54 -9.246 9.986 -0.113 1.00 0.00 O ATOM 285 CB ILE A 54 -7.640 12.743 -1.027 1.00 0.00 C ATOM 286 CG1 ILE A 54 -8.421 13.544 0.017 1.00 0.00 C ATOM 287 CG2 ILE A 54 -8.428 12.655 -2.331 1.00 0.00 C ATOM 288 CD1 ILE A 54 -7.554 14.474 0.837 1.00 0.00 C ATOM 0 H ILE A 54 -5.459 11.589 -1.468 1.00 0.00 H new ATOM 0 HA ILE A 54 -7.279 11.399 0.616 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.704 13.257 -1.244 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -9.191 14.128 -0.487 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -8.932 12.852 0.686 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -8.653 13.660 -2.689 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -7.836 12.128 -3.079 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -9.359 12.114 -2.158 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -8.174 15.009 1.556 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -6.800 13.894 1.369 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -7.063 15.190 0.178 1.00 0.00 H new ATOM 300 N GLN A 55 -8.255 9.848 -2.128 1.00 0.00 N ATOM 301 CA GLN A 55 -9.205 8.872 -2.651 1.00 0.00 C ATOM 302 C GLN A 55 -9.040 7.533 -1.944 1.00 0.00 C ATOM 303 O GLN A 55 -10.021 6.854 -1.641 1.00 0.00 O ATOM 304 CB GLN A 55 -9.017 8.701 -4.160 1.00 0.00 C ATOM 305 CG GLN A 55 -10.178 9.238 -4.980 1.00 0.00 C ATOM 306 CD GLN A 55 -10.247 8.624 -6.365 1.00 0.00 C ATOM 307 OE1 GLN A 55 -10.171 9.326 -7.373 1.00 0.00 O ATOM 308 NE2 GLN A 55 -10.393 7.305 -6.421 1.00 0.00 N ATOM 0 H GLN A 55 -7.525 10.120 -2.786 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.214 9.240 -2.464 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -8.102 9.209 -4.464 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -8.883 7.643 -4.384 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -11.112 9.042 -4.453 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -10.084 10.320 -5.071 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -10.452 6.761 -5.560 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -10.446 6.836 -7.325 1.00 0.00 H new ATOM 317 N LYS A 56 -7.795 7.165 -1.677 1.00 0.00 N ATOM 318 CA LYS A 56 -7.502 5.911 -0.997 1.00 0.00 C ATOM 319 C LYS A 56 -7.989 5.969 0.446 1.00 0.00 C ATOM 320 O LYS A 56 -8.399 4.959 1.018 1.00 0.00 O ATOM 321 CB LYS A 56 -5.999 5.626 -1.036 1.00 0.00 C ATOM 322 CG LYS A 56 -5.411 5.663 -2.437 1.00 0.00 C ATOM 323 CD LYS A 56 -3.892 5.709 -2.405 1.00 0.00 C ATOM 324 CE LYS A 56 -3.292 5.095 -3.660 1.00 0.00 C ATOM 325 NZ LYS A 56 -1.810 4.982 -3.571 1.00 0.00 N ATOM 0 H LYS A 56 -6.972 7.716 -1.921 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.024 5.104 -1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -5.482 6.357 -0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -5.812 4.646 -0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.737 4.784 -2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -5.791 6.535 -2.969 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.560 6.743 -2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.529 5.175 -1.527 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.722 4.107 -3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.558 5.703 -4.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.370 5.659 -4.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.504 5.191 -2.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.520 4.016 -3.825 1.00 0.00 H new ATOM 339 N SER A 57 -7.941 7.164 1.027 1.00 0.00 N ATOM 340 CA SER A 57 -8.375 7.368 2.404 1.00 0.00 C ATOM 341 C SER A 57 -9.896 7.276 2.529 1.00 0.00 C ATOM 342 O SER A 57 -10.428 7.190 3.636 1.00 0.00 O ATOM 343 CB SER A 57 -7.893 8.727 2.914 1.00 0.00 C ATOM 344 OG SER A 57 -8.746 9.769 2.473 1.00 0.00 O ATOM 0 H SER A 57 -7.605 8.008 0.563 1.00 0.00 H new ATOM 0 HA SER A 57 -7.936 6.577 3.012 1.00 0.00 H new ATOM 0 HB2 SER A 57 -7.858 8.718 4.003 1.00 0.00 H new ATOM 0 HB3 SER A 57 -6.877 8.911 2.563 1.00 0.00 H new ATOM 0 HG SER A 57 -8.966 9.634 1.528 1.00 0.00 H new ATOM 350 N LEU A 58 -10.597 7.299 1.396 1.00 0.00 N ATOM 351 CA LEU A 58 -12.054 7.222 1.406 1.00 0.00 C ATOM 352 C LEU A 58 -12.530 5.897 2.000 1.00 0.00 C ATOM 353 O LEU A 58 -13.679 5.777 2.426 1.00 0.00 O ATOM 354 CB LEU A 58 -12.607 7.387 -0.011 1.00 0.00 C ATOM 355 CG LEU A 58 -12.654 8.827 -0.525 1.00 0.00 C ATOM 356 CD1 LEU A 58 -12.964 8.854 -2.012 1.00 0.00 C ATOM 357 CD2 LEU A 58 -13.684 9.633 0.251 1.00 0.00 C ATOM 0 H LEU A 58 -10.182 7.370 0.467 1.00 0.00 H new ATOM 0 HA LEU A 58 -12.428 8.033 2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -11.998 6.794 -0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -13.615 6.974 -0.041 1.00 0.00 H new ATOM 0 HG LEU A 58 -11.675 9.280 -0.372 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -12.993 9.887 -2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -12.191 8.311 -2.555 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -13.931 8.384 -2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -13.706 10.655 -0.126 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -14.668 9.180 0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -13.418 9.642 1.308 1.00 0.00 H new ATOM 369 N GLY A 59 -11.641 4.908 2.037 1.00 0.00 N ATOM 370 CA GLY A 59 -11.993 3.615 2.592 1.00 0.00 C ATOM 371 C GLY A 59 -12.674 2.704 1.589 1.00 0.00 C ATOM 372 O GLY A 59 -13.715 2.117 1.883 1.00 0.00 O ATOM 0 H GLY A 59 -10.684 4.980 1.692 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -11.091 3.128 2.963 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.652 3.761 3.448 1.00 0.00 H new ATOM 376 N THR A 60 -12.085 2.578 0.404 1.00 0.00 N ATOM 377 CA THR A 60 -12.644 1.722 -0.636 1.00 0.00 C ATOM 378 C THR A 60 -11.538 1.046 -1.441 1.00 0.00 C ATOM 379 O THR A 60 -10.532 1.669 -1.777 1.00 0.00 O ATOM 380 CB THR A 60 -13.542 2.538 -1.569 1.00 0.00 C ATOM 381 OG1 THR A 60 -12.817 3.603 -2.157 1.00 0.00 O ATOM 382 CG2 THR A 60 -14.745 3.132 -0.870 1.00 0.00 C ATOM 0 H THR A 60 -11.223 3.056 0.141 1.00 0.00 H new ATOM 0 HA THR A 60 -13.240 0.948 -0.152 1.00 0.00 H new ATOM 0 HB THR A 60 -13.891 1.834 -2.324 1.00 0.00 H new ATOM 0 HG1 THR A 60 -13.407 4.112 -2.751 1.00 0.00 H new ATOM 0 HG21 THR A 60 -15.340 3.698 -1.587 1.00 0.00 H new ATOM 0 HG22 THR A 60 -15.352 2.332 -0.447 1.00 0.00 H new ATOM 0 HG23 THR A 60 -14.411 3.795 -0.072 1.00 0.00 H new ATOM 390 N CYS A 61 -11.732 -0.234 -1.748 1.00 0.00 N ATOM 391 CA CYS A 61 -10.751 -0.992 -2.517 1.00 0.00 C ATOM 392 C CYS A 61 -10.987 -0.825 -4.016 1.00 0.00 C ATOM 393 O CYS A 61 -12.125 -0.853 -4.481 1.00 0.00 O ATOM 394 CB CYS A 61 -10.805 -2.474 -2.142 1.00 0.00 C ATOM 395 SG CYS A 61 -9.422 -3.444 -2.787 1.00 0.00 S ATOM 0 H CYS A 61 -12.558 -0.767 -1.476 1.00 0.00 H new ATOM 0 HA CYS A 61 -9.762 -0.602 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -10.823 -2.563 -1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -11.738 -2.899 -2.513 1.00 0.00 H new ATOM 0 HG CYS A 61 -9.136 -4.400 -1.953 1.00 0.00 H new ATOM 400 N GLN A 62 -9.903 -0.650 -4.765 1.00 0.00 N ATOM 401 CA GLN A 62 -9.992 -0.478 -6.211 1.00 0.00 C ATOM 402 C GLN A 62 -10.236 -1.813 -6.909 1.00 0.00 C ATOM 403 O GLN A 62 -10.882 -1.867 -7.956 1.00 0.00 O ATOM 404 CB GLN A 62 -8.711 0.167 -6.746 1.00 0.00 C ATOM 405 CG GLN A 62 -8.863 1.645 -7.067 1.00 0.00 C ATOM 406 CD GLN A 62 -7.541 2.306 -7.405 1.00 0.00 C ATOM 407 OE1 GLN A 62 -6.563 1.633 -7.729 1.00 0.00 O ATOM 408 NE2 GLN A 62 -7.506 3.632 -7.331 1.00 0.00 N ATOM 0 H GLN A 62 -8.953 -0.624 -4.395 1.00 0.00 H new ATOM 0 HA GLN A 62 -10.838 0.177 -6.422 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -7.917 0.043 -6.010 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -8.396 -0.361 -7.646 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -9.549 1.762 -7.906 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -9.312 2.154 -6.214 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -8.341 4.150 -7.058 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -6.644 4.132 -7.547 1.00 0.00 H new ATOM 417 N ASP A 63 -9.712 -2.887 -6.327 1.00 0.00 N ATOM 418 CA ASP A 63 -9.869 -4.221 -6.899 1.00 0.00 C ATOM 419 C ASP A 63 -11.258 -4.783 -6.616 1.00 0.00 C ATOM 420 O ASP A 63 -11.964 -5.208 -7.531 1.00 0.00 O ATOM 421 CB ASP A 63 -8.803 -5.165 -6.341 1.00 0.00 C ATOM 422 CG ASP A 63 -7.500 -5.087 -7.113 1.00 0.00 C ATOM 423 OD1 ASP A 63 -6.473 -4.711 -6.507 1.00 0.00 O ATOM 424 OD2 ASP A 63 -7.506 -5.404 -8.320 1.00 0.00 O ATOM 0 H ASP A 63 -9.175 -2.860 -5.460 1.00 0.00 H new ATOM 0 HA ASP A 63 -9.747 -4.138 -7.979 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -8.617 -4.921 -5.295 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -9.178 -6.188 -6.368 1.00 0.00 H new ATOM 429 N CYS A 64 -11.645 -4.786 -5.344 1.00 0.00 N ATOM 430 CA CYS A 64 -12.949 -5.301 -4.942 1.00 0.00 C ATOM 431 C CYS A 64 -13.716 -4.266 -4.124 1.00 0.00 C ATOM 432 O CYS A 64 -13.320 -3.103 -4.047 1.00 0.00 O ATOM 433 CB CYS A 64 -12.782 -6.592 -4.138 1.00 0.00 C ATOM 434 SG CYS A 64 -11.962 -6.372 -2.540 1.00 0.00 S ATOM 0 H CYS A 64 -11.074 -4.437 -4.574 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.523 -5.516 -5.843 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -13.765 -7.032 -3.971 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -12.210 -7.305 -4.732 1.00 0.00 H new ATOM 0 HG CYS A 64 -11.125 -5.380 -2.615 1.00 0.00 H new ATOM 439 N LYS A 65 -14.818 -4.696 -3.515 1.00 0.00 N ATOM 440 CA LYS A 65 -15.640 -3.806 -2.704 1.00 0.00 C ATOM 441 C LYS A 65 -15.704 -4.294 -1.260 1.00 0.00 C ATOM 442 O LYS A 65 -16.708 -4.863 -0.829 1.00 0.00 O ATOM 443 CB LYS A 65 -17.051 -3.708 -3.286 1.00 0.00 C ATOM 444 CG LYS A 65 -17.083 -3.200 -4.718 1.00 0.00 C ATOM 445 CD LYS A 65 -18.272 -3.761 -5.482 1.00 0.00 C ATOM 446 CE LYS A 65 -18.540 -2.971 -6.753 1.00 0.00 C ATOM 447 NZ LYS A 65 -19.989 -2.943 -7.095 1.00 0.00 N ATOM 0 H LYS A 65 -15.161 -5.655 -3.568 1.00 0.00 H new ATOM 0 HA LYS A 65 -15.182 -2.817 -2.715 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -17.520 -4.691 -3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -17.648 -3.045 -2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -17.130 -2.111 -4.718 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -16.159 -3.479 -5.225 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -18.084 -4.805 -5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -19.157 -3.741 -4.846 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -18.176 -1.951 -6.630 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -17.981 -3.411 -7.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -20.129 -2.395 -7.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -20.331 -3.915 -7.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -20.520 -2.500 -6.319 1.00 0.00 H new ATOM 529 N LEU A 71 -7.126 -0.262 5.265 1.00 0.00 N ATOM 530 CA LEU A 71 -6.878 -0.328 3.829 1.00 0.00 C ATOM 531 C LEU A 71 -5.398 -0.125 3.525 1.00 0.00 C ATOM 532 O LEU A 71 -4.730 0.690 4.161 1.00 0.00 O ATOM 533 CB LEU A 71 -7.717 0.720 3.093 1.00 0.00 C ATOM 534 CG LEU A 71 -9.014 0.194 2.475 1.00 0.00 C ATOM 535 CD1 LEU A 71 -9.714 1.292 1.690 1.00 0.00 C ATOM 536 CD2 LEU A 71 -8.730 -1.004 1.580 1.00 0.00 C ATOM 0 HA LEU A 71 -7.168 -1.319 3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.963 1.521 3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.109 1.161 2.303 1.00 0.00 H new ATOM 0 HG LEU A 71 -9.674 -0.127 3.281 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -10.634 0.900 1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -9.951 2.121 2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.059 1.643 0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -9.664 -1.365 1.149 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -8.051 -0.708 0.780 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -8.271 -1.798 2.169 1.00 0.00 H new ATOM 548 N TRP A 72 -4.891 -0.876 2.552 1.00 0.00 N ATOM 549 CA TRP A 72 -3.487 -0.784 2.168 1.00 0.00 C ATOM 550 C TRP A 72 -3.337 -0.256 0.745 1.00 0.00 C ATOM 551 O TRP A 72 -3.838 -0.853 -0.207 1.00 0.00 O ATOM 552 CB TRP A 72 -2.822 -2.155 2.287 1.00 0.00 C ATOM 553 CG TRP A 72 -2.737 -2.653 3.697 1.00 0.00 C ATOM 554 CD1 TRP A 72 -3.757 -3.151 4.454 1.00 0.00 C ATOM 555 CD2 TRP A 72 -1.567 -2.698 4.519 1.00 0.00 C ATOM 556 NE1 TRP A 72 -3.293 -3.505 5.697 1.00 0.00 N ATOM 557 CE2 TRP A 72 -1.950 -3.237 5.762 1.00 0.00 C ATOM 558 CE3 TRP A 72 -0.232 -2.337 4.324 1.00 0.00 C ATOM 559 CZ2 TRP A 72 -1.046 -3.421 6.805 1.00 0.00 C ATOM 560 CZ3 TRP A 72 0.665 -2.520 5.360 1.00 0.00 C ATOM 561 CH2 TRP A 72 0.255 -3.058 6.586 1.00 0.00 C ATOM 0 H TRP A 72 -5.431 -1.555 2.015 1.00 0.00 H new ATOM 0 HA TRP A 72 -2.997 -0.083 2.844 1.00 0.00 H new ATOM 0 HB2 TRP A 72 -3.380 -2.875 1.688 1.00 0.00 H new ATOM 0 HB3 TRP A 72 -1.818 -2.101 1.867 1.00 0.00 H new ATOM 0 HD1 TRP A 72 -4.780 -3.252 4.124 1.00 0.00 H new ATOM 0 HE1 TRP A 72 -3.856 -3.902 6.449 1.00 0.00 H new ATOM 0 HE3 TRP A 72 0.094 -1.923 3.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 72 -1.360 -3.835 7.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 72 1.700 -2.243 5.221 1.00 0.00 H new ATOM 0 HH2 TRP A 72 0.981 -3.189 7.375 1.00 0.00 H new ATOM 572 N ALA A 73 -2.639 0.867 0.606 1.00 0.00 N ATOM 573 CA ALA A 73 -2.418 1.473 -0.702 1.00 0.00 C ATOM 574 C ALA A 73 -0.974 1.290 -1.153 1.00 0.00 C ATOM 575 O ALA A 73 -0.050 1.330 -0.339 1.00 0.00 O ATOM 576 CB ALA A 73 -2.781 2.950 -0.665 1.00 0.00 C ATOM 0 H ALA A 73 -2.217 1.375 1.383 1.00 0.00 H new ATOM 0 HA ALA A 73 -3.062 0.970 -1.424 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -2.612 3.391 -1.647 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -3.831 3.060 -0.394 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -2.161 3.459 0.073 1.00 0.00 H new ATOM 582 N CYS A 74 -0.783 1.090 -2.454 1.00 0.00 N ATOM 583 CA CYS A 74 0.554 0.902 -3.007 1.00 0.00 C ATOM 584 C CYS A 74 1.438 2.111 -2.709 1.00 0.00 C ATOM 585 O CYS A 74 0.965 3.247 -2.693 1.00 0.00 O ATOM 586 CB CYS A 74 0.478 0.663 -4.516 1.00 0.00 C ATOM 587 SG CYS A 74 2.009 0.028 -5.236 1.00 0.00 S ATOM 0 H CYS A 74 -1.535 1.054 -3.143 1.00 0.00 H new ATOM 0 HA CYS A 74 0.998 0.026 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.328 -0.041 -4.722 1.00 0.00 H new ATOM 0 HB3 CYS A 74 0.217 1.599 -5.009 1.00 0.00 H new ATOM 0 HG CYS A 74 1.996 -1.272 -5.206 1.00 0.00 H new ATOM 592 N LEU A 75 2.720 1.859 -2.459 1.00 0.00 N ATOM 593 CA LEU A 75 3.661 2.931 -2.146 1.00 0.00 C ATOM 594 C LEU A 75 4.430 3.395 -3.383 1.00 0.00 C ATOM 595 O LEU A 75 5.048 4.460 -3.370 1.00 0.00 O ATOM 596 CB LEU A 75 4.645 2.470 -1.071 1.00 0.00 C ATOM 597 CG LEU A 75 5.400 3.595 -0.362 1.00 0.00 C ATOM 598 CD1 LEU A 75 4.515 4.257 0.683 1.00 0.00 C ATOM 599 CD2 LEU A 75 6.674 3.060 0.276 1.00 0.00 C ATOM 0 H LEU A 75 3.130 0.925 -2.467 1.00 0.00 H new ATOM 0 HA LEU A 75 3.081 3.776 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.100 1.892 -0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 75 5.371 1.797 -1.528 1.00 0.00 H new ATOM 0 HG LEU A 75 5.675 4.346 -1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 75 5.070 5.055 1.177 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.632 4.674 0.200 1.00 0.00 H new ATOM 0 HD13 LEU A 75 4.209 3.517 1.422 1.00 0.00 H new ATOM 0 HD21 LEU A 75 7.200 3.873 0.776 1.00 0.00 H new ATOM 0 HD22 LEU A 75 6.420 2.289 1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 75 7.316 2.634 -0.495 1.00 0.00 H new ATOM 611 N GLU A 76 4.397 2.598 -4.449 1.00 0.00 N ATOM 612 CA GLU A 76 5.102 2.948 -5.681 1.00 0.00 C ATOM 613 C GLU A 76 4.707 4.343 -6.159 1.00 0.00 C ATOM 614 O GLU A 76 3.527 4.689 -6.192 1.00 0.00 O ATOM 615 CB GLU A 76 4.811 1.917 -6.773 1.00 0.00 C ATOM 616 CG GLU A 76 5.938 0.918 -6.983 1.00 0.00 C ATOM 617 CD GLU A 76 6.192 0.058 -5.761 1.00 0.00 C ATOM 618 OE1 GLU A 76 7.258 -0.590 -5.703 1.00 0.00 O ATOM 619 OE2 GLU A 76 5.325 0.031 -4.862 1.00 0.00 O ATOM 0 H GLU A 76 3.894 1.712 -4.485 1.00 0.00 H new ATOM 0 HA GLU A 76 6.171 2.948 -5.469 1.00 0.00 H new ATOM 0 HB2 GLU A 76 3.900 1.376 -6.517 1.00 0.00 H new ATOM 0 HB3 GLU A 76 4.619 2.438 -7.711 1.00 0.00 H new ATOM 0 HG2 GLU A 76 5.696 0.276 -7.830 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.851 1.455 -7.241 1.00 0.00 H new ATOM 626 N ASN A 77 5.705 5.142 -6.526 1.00 0.00 N ATOM 627 CA ASN A 77 5.462 6.500 -6.998 1.00 0.00 C ATOM 628 C ASN A 77 4.588 6.497 -8.248 1.00 0.00 C ATOM 629 O ASN A 77 3.702 7.337 -8.400 1.00 0.00 O ATOM 630 CB ASN A 77 6.789 7.204 -7.291 1.00 0.00 C ATOM 631 CG ASN A 77 6.606 8.640 -7.706 1.00 0.00 C ATOM 632 OD1 ASN A 77 5.486 9.147 -7.776 1.00 0.00 O ATOM 633 ND2 ASN A 77 7.715 9.304 -7.984 1.00 0.00 N ATOM 0 H ASN A 77 6.688 4.872 -6.505 1.00 0.00 H new ATOM 0 HA ASN A 77 4.935 7.041 -6.212 1.00 0.00 H new ATOM 0 HB2 ASN A 77 7.420 7.164 -6.403 1.00 0.00 H new ATOM 0 HB3 ASN A 77 7.314 6.666 -8.080 1.00 0.00 H new ATOM 0 HD21 ASN A 77 7.666 10.281 -8.272 1.00 0.00 H new ATOM 0 HD22 ASN A 77 8.620 8.839 -7.911 1.00 0.00 H new ATOM 640 N ARG A 78 4.851 5.551 -9.139 1.00 0.00 N ATOM 641 CA ARG A 78 4.094 5.436 -10.381 1.00 0.00 C ATOM 642 C ARG A 78 2.813 4.627 -10.182 1.00 0.00 C ATOM 643 O ARG A 78 1.917 4.654 -11.026 1.00 0.00 O ATOM 644 CB ARG A 78 4.955 4.785 -11.466 1.00 0.00 C ATOM 645 CG ARG A 78 5.703 5.784 -12.333 1.00 0.00 C ATOM 646 CD ARG A 78 6.478 5.088 -13.439 1.00 0.00 C ATOM 647 NE ARG A 78 7.342 6.014 -14.170 1.00 0.00 N ATOM 648 CZ ARG A 78 8.363 5.629 -14.933 1.00 0.00 C ATOM 649 NH1 ARG A 78 8.653 4.340 -15.064 1.00 0.00 N ATOM 650 NH2 ARG A 78 9.095 6.535 -15.565 1.00 0.00 N ATOM 0 H ARG A 78 5.584 4.850 -9.026 1.00 0.00 H new ATOM 0 HA ARG A 78 3.815 6.442 -10.694 1.00 0.00 H new ATOM 0 HB2 ARG A 78 5.675 4.116 -10.994 1.00 0.00 H new ATOM 0 HB3 ARG A 78 4.319 4.170 -12.102 1.00 0.00 H new ATOM 0 HG2 ARG A 78 4.996 6.489 -12.770 1.00 0.00 H new ATOM 0 HG3 ARG A 78 6.389 6.363 -11.715 1.00 0.00 H new ATOM 0 HD2 ARG A 78 7.083 4.290 -13.010 1.00 0.00 H new ATOM 0 HD3 ARG A 78 5.779 4.621 -14.132 1.00 0.00 H new ATOM 0 HE ARG A 78 7.151 7.013 -14.091 1.00 0.00 H new ATOM 0 HH11 ARG A 78 8.093 3.639 -14.579 1.00 0.00 H new ATOM 0 HH12 ARG A 78 9.436 4.050 -15.650 1.00 0.00 H new ATOM 0 HH21 ARG A 78 8.876 7.526 -15.467 1.00 0.00 H new ATOM 0 HH22 ARG A 78 9.877 6.241 -16.150 1.00 0.00 H new ATOM 664 N CYS A 79 2.730 3.901 -9.069 1.00 0.00 N ATOM 665 CA CYS A 79 1.558 3.083 -8.781 1.00 0.00 C ATOM 666 C CYS A 79 0.770 3.635 -7.596 1.00 0.00 C ATOM 667 O CYS A 79 1.286 3.735 -6.483 1.00 0.00 O ATOM 668 CB CYS A 79 1.977 1.641 -8.494 1.00 0.00 C ATOM 669 SG CYS A 79 0.741 0.407 -8.960 1.00 0.00 S ATOM 0 H CYS A 79 3.458 3.864 -8.356 1.00 0.00 H new ATOM 0 HA CYS A 79 0.914 3.107 -9.660 1.00 0.00 H new ATOM 0 HB2 CYS A 79 2.904 1.430 -9.027 1.00 0.00 H new ATOM 0 HB3 CYS A 79 2.191 1.541 -7.430 1.00 0.00 H new ATOM 0 HG CYS A 79 0.746 -0.561 -8.093 1.00 0.00 H new ATOM 674 N SER A 80 -0.489 3.983 -7.844 1.00 0.00 N ATOM 675 CA SER A 80 -1.360 4.514 -6.802 1.00 0.00 C ATOM 676 C SER A 80 -2.631 3.678 -6.693 1.00 0.00 C ATOM 677 O SER A 80 -3.733 4.212 -6.579 1.00 0.00 O ATOM 678 CB SER A 80 -1.714 5.973 -7.096 1.00 0.00 C ATOM 679 OG SER A 80 -0.568 6.707 -7.492 1.00 0.00 O ATOM 0 H SER A 80 -0.929 3.906 -8.761 1.00 0.00 H new ATOM 0 HA SER A 80 -0.828 4.467 -5.852 1.00 0.00 H new ATOM 0 HB2 SER A 80 -2.467 6.016 -7.883 1.00 0.00 H new ATOM 0 HB3 SER A 80 -2.153 6.430 -6.209 1.00 0.00 H new ATOM 0 HG SER A 80 -0.842 7.586 -7.827 1.00 0.00 H new ATOM 685 N TYR A 81 -2.463 2.360 -6.739 1.00 0.00 N ATOM 686 CA TYR A 81 -3.590 1.438 -6.658 1.00 0.00 C ATOM 687 C TYR A 81 -4.053 1.251 -5.216 1.00 0.00 C ATOM 688 O TYR A 81 -3.255 1.314 -4.280 1.00 0.00 O ATOM 689 CB TYR A 81 -3.204 0.085 -7.257 1.00 0.00 C ATOM 690 CG TYR A 81 -3.588 -0.065 -8.712 1.00 0.00 C ATOM 691 CD1 TYR A 81 -3.248 0.907 -9.645 1.00 0.00 C ATOM 692 CD2 TYR A 81 -4.290 -1.180 -9.153 1.00 0.00 C ATOM 693 CE1 TYR A 81 -3.597 0.773 -10.975 1.00 0.00 C ATOM 694 CE2 TYR A 81 -4.643 -1.321 -10.482 1.00 0.00 C ATOM 695 CZ TYR A 81 -4.294 -0.343 -11.388 1.00 0.00 C ATOM 696 OH TYR A 81 -4.643 -0.481 -12.712 1.00 0.00 O ATOM 0 H TYR A 81 -1.554 1.906 -6.832 1.00 0.00 H new ATOM 0 HA TYR A 81 -4.415 1.867 -7.227 1.00 0.00 H new ATOM 0 HB2 TYR A 81 -2.127 -0.053 -7.158 1.00 0.00 H new ATOM 0 HB3 TYR A 81 -3.681 -0.708 -6.680 1.00 0.00 H new ATOM 0 HD1 TYR A 81 -2.702 1.782 -9.325 1.00 0.00 H new ATOM 0 HD2 TYR A 81 -4.564 -1.949 -8.446 1.00 0.00 H new ATOM 0 HE1 TYR A 81 -3.325 1.538 -11.687 1.00 0.00 H new ATOM 0 HE2 TYR A 81 -5.190 -2.193 -10.809 1.00 0.00 H new ATOM 0 HH TYR A 81 -5.129 -1.323 -12.836 1.00 0.00 H new ATOM 706 N VAL A 82 -5.352 1.013 -5.049 1.00 0.00 N ATOM 707 CA VAL A 82 -5.931 0.805 -3.726 1.00 0.00 C ATOM 708 C VAL A 82 -6.267 -0.666 -3.509 1.00 0.00 C ATOM 709 O VAL A 82 -7.017 -1.261 -4.284 1.00 0.00 O ATOM 710 CB VAL A 82 -7.212 1.641 -3.528 1.00 0.00 C ATOM 711 CG1 VAL A 82 -7.583 1.706 -2.054 1.00 0.00 C ATOM 712 CG2 VAL A 82 -7.040 3.039 -4.105 1.00 0.00 C ATOM 0 H VAL A 82 -6.023 0.960 -5.815 1.00 0.00 H new ATOM 0 HA VAL A 82 -5.184 1.125 -3.000 1.00 0.00 H new ATOM 0 HB VAL A 82 -8.026 1.153 -4.065 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -8.489 2.300 -1.933 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -7.757 0.698 -1.678 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -6.769 2.167 -1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -7.956 3.610 -3.954 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -6.213 3.540 -3.603 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -6.828 2.969 -5.172 1.00 0.00 H new ATOM 722 N GLY A 83 -5.705 -1.252 -2.457 1.00 0.00 N ATOM 723 CA GLY A 83 -5.960 -2.651 -2.169 1.00 0.00 C ATOM 724 C GLY A 83 -6.203 -2.912 -0.695 1.00 0.00 C ATOM 725 O GLY A 83 -5.933 -2.058 0.149 1.00 0.00 O ATOM 0 H GLY A 83 -5.079 -0.785 -1.801 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -6.827 -2.983 -2.740 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -5.111 -3.247 -2.504 1.00 0.00 H new ATOM 729 N CYS A 84 -6.712 -4.101 -0.385 1.00 0.00 N ATOM 730 CA CYS A 84 -6.987 -4.478 0.996 1.00 0.00 C ATOM 731 C CYS A 84 -5.976 -5.511 1.484 1.00 0.00 C ATOM 732 O CYS A 84 -5.581 -6.409 0.738 1.00 0.00 O ATOM 733 CB CYS A 84 -8.410 -5.027 1.129 1.00 0.00 C ATOM 734 SG CYS A 84 -8.840 -6.284 -0.098 1.00 0.00 S ATOM 0 H CYS A 84 -6.942 -4.819 -1.072 1.00 0.00 H new ATOM 0 HA CYS A 84 -6.897 -3.586 1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -8.531 -5.452 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -9.115 -4.200 1.047 1.00 0.00 H new ATOM 0 HG CYS A 84 -9.933 -5.936 -0.711 1.00 0.00 H new ATOM 739 N GLY A 85 -5.554 -5.371 2.736 1.00 0.00 N ATOM 740 CA GLY A 85 -4.583 -6.289 3.304 1.00 0.00 C ATOM 741 C GLY A 85 -5.135 -7.688 3.501 1.00 0.00 C ATOM 742 O GLY A 85 -6.272 -7.976 3.127 1.00 0.00 O ATOM 0 H GLY A 85 -5.868 -4.636 3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 85 -3.711 -6.337 2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 85 -4.242 -5.900 4.264 1.00 0.00 H new ATOM 746 N GLU A 86 -4.321 -8.560 4.090 1.00 0.00 N ATOM 747 CA GLU A 86 -4.721 -9.941 4.341 1.00 0.00 C ATOM 748 C GLU A 86 -5.978 -10.005 5.205 1.00 0.00 C ATOM 749 O GLU A 86 -6.691 -11.008 5.202 1.00 0.00 O ATOM 750 CB GLU A 86 -3.580 -10.705 5.020 1.00 0.00 C ATOM 751 CG GLU A 86 -3.215 -12.003 4.319 1.00 0.00 C ATOM 752 CD GLU A 86 -2.488 -12.972 5.229 1.00 0.00 C ATOM 753 OE1 GLU A 86 -1.786 -12.507 6.152 1.00 0.00 O ATOM 754 OE2 GLU A 86 -2.622 -14.197 5.021 1.00 0.00 O ATOM 0 H GLU A 86 -3.377 -8.333 4.403 1.00 0.00 H new ATOM 0 HA GLU A 86 -4.945 -10.406 3.381 1.00 0.00 H new ATOM 0 HB2 GLU A 86 -2.699 -10.064 5.062 1.00 0.00 H new ATOM 0 HB3 GLU A 86 -3.863 -10.925 6.049 1.00 0.00 H new ATOM 0 HG2 GLU A 86 -4.122 -12.475 3.942 1.00 0.00 H new ATOM 0 HG3 GLU A 86 -2.588 -11.781 3.455 1.00 0.00 H new ATOM 761 N SER A 87 -6.244 -8.933 5.945 1.00 0.00 N ATOM 762 CA SER A 87 -7.415 -8.877 6.812 1.00 0.00 C ATOM 763 C SER A 87 -8.706 -8.981 6.003 1.00 0.00 C ATOM 764 O SER A 87 -9.767 -9.283 6.549 1.00 0.00 O ATOM 765 CB SER A 87 -7.412 -7.580 7.623 1.00 0.00 C ATOM 766 OG SER A 87 -8.010 -7.772 8.894 1.00 0.00 O ATOM 0 H SER A 87 -5.665 -8.093 5.961 1.00 0.00 H new ATOM 0 HA SER A 87 -7.369 -9.727 7.493 1.00 0.00 H new ATOM 0 HB2 SER A 87 -6.388 -7.228 7.749 1.00 0.00 H new ATOM 0 HB3 SER A 87 -7.950 -6.805 7.078 1.00 0.00 H new ATOM 0 HG SER A 87 -7.994 -6.929 9.394 1.00 0.00 H new ATOM 772 N GLN A 88 -8.614 -8.727 4.699 1.00 0.00 N ATOM 773 CA GLN A 88 -9.780 -8.794 3.825 1.00 0.00 C ATOM 774 C GLN A 88 -9.581 -9.823 2.717 1.00 0.00 C ATOM 775 O GLN A 88 -10.272 -10.840 2.673 1.00 0.00 O ATOM 776 CB GLN A 88 -10.064 -7.420 3.218 1.00 0.00 C ATOM 777 CG GLN A 88 -10.016 -6.286 4.231 1.00 0.00 C ATOM 778 CD GLN A 88 -11.326 -5.528 4.325 1.00 0.00 C ATOM 779 OE1 GLN A 88 -11.373 -4.317 4.111 1.00 0.00 O ATOM 780 NE2 GLN A 88 -12.400 -6.241 4.646 1.00 0.00 N ATOM 0 H GLN A 88 -7.746 -8.474 4.227 1.00 0.00 H new ATOM 0 HA GLN A 88 -10.634 -9.104 4.427 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -9.338 -7.223 2.430 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -11.048 -7.436 2.749 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -9.764 -6.691 5.211 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -9.220 -5.594 3.958 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -12.315 -7.243 4.815 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -13.310 -5.786 4.723 1.00 0.00 H new ATOM 789 N VAL A 89 -8.635 -9.554 1.822 1.00 0.00 N ATOM 790 CA VAL A 89 -8.356 -10.463 0.714 1.00 0.00 C ATOM 791 C VAL A 89 -6.884 -10.423 0.309 1.00 0.00 C ATOM 792 O VAL A 89 -6.531 -10.806 -0.806 1.00 0.00 O ATOM 793 CB VAL A 89 -9.221 -10.128 -0.517 1.00 0.00 C ATOM 794 CG1 VAL A 89 -9.134 -11.241 -1.552 1.00 0.00 C ATOM 795 CG2 VAL A 89 -10.666 -9.882 -0.106 1.00 0.00 C ATOM 0 H VAL A 89 -8.051 -8.718 1.841 1.00 0.00 H new ATOM 0 HA VAL A 89 -8.601 -11.465 1.067 1.00 0.00 H new ATOM 0 HB VAL A 89 -8.836 -9.214 -0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -9.751 -10.986 -2.413 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -8.099 -11.361 -1.871 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -9.490 -12.174 -1.114 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -11.260 -9.647 -0.989 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -11.065 -10.776 0.373 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -10.708 -9.046 0.593 1.00 0.00 H new ATOM 805 N ASP A 90 -6.028 -9.961 1.221 1.00 0.00 N ATOM 806 CA ASP A 90 -4.590 -9.874 0.961 1.00 0.00 C ATOM 807 C ASP A 90 -4.305 -9.309 -0.430 1.00 0.00 C ATOM 808 O ASP A 90 -3.293 -9.642 -1.051 1.00 0.00 O ATOM 809 CB ASP A 90 -3.938 -11.253 1.108 1.00 0.00 C ATOM 810 CG ASP A 90 -4.384 -12.228 0.036 1.00 0.00 C ATOM 811 OD1 ASP A 90 -5.460 -12.840 0.200 1.00 0.00 O ATOM 812 OD2 ASP A 90 -3.656 -12.379 -0.968 1.00 0.00 O ATOM 0 H ASP A 90 -6.306 -9.640 2.149 1.00 0.00 H new ATOM 0 HA ASP A 90 -4.162 -9.193 1.697 1.00 0.00 H new ATOM 0 HB2 ASP A 90 -2.854 -11.144 1.066 1.00 0.00 H new ATOM 0 HB3 ASP A 90 -4.180 -11.662 2.089 1.00 0.00 H new ATOM 817 N HIS A 91 -5.196 -8.449 -0.912 1.00 0.00 N ATOM 818 CA HIS A 91 -5.038 -7.838 -2.226 1.00 0.00 C ATOM 819 C HIS A 91 -3.691 -7.135 -2.334 1.00 0.00 C ATOM 820 O HIS A 91 -3.050 -7.153 -3.386 1.00 0.00 O ATOM 821 CB HIS A 91 -6.173 -6.846 -2.489 1.00 0.00 C ATOM 822 CG HIS A 91 -7.251 -7.388 -3.375 1.00 0.00 C ATOM 823 ND1 HIS A 91 -8.552 -6.961 -3.261 1.00 0.00 N ATOM 824 CD2 HIS A 91 -7.174 -8.312 -4.362 1.00 0.00 C ATOM 825 CE1 HIS A 91 -9.233 -7.630 -4.173 1.00 0.00 C ATOM 826 NE2 HIS A 91 -8.440 -8.461 -4.867 1.00 0.00 N ATOM 0 H HIS A 91 -6.036 -8.159 -0.411 1.00 0.00 H new ATOM 0 HA HIS A 91 -5.077 -8.626 -2.978 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -6.612 -6.549 -1.537 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -5.759 -5.946 -2.944 1.00 0.00 H new ATOM 0 HD1 HIS A 91 -8.917 -6.269 -2.606 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -6.286 -8.832 -4.689 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -10.295 -7.522 -4.340 1.00 0.00 H new ATOM 834 N SER A 92 -3.262 -6.522 -1.237 1.00 0.00 N ATOM 835 CA SER A 92 -1.986 -5.819 -1.205 1.00 0.00 C ATOM 836 C SER A 92 -0.837 -6.784 -1.479 1.00 0.00 C ATOM 837 O SER A 92 0.152 -6.423 -2.120 1.00 0.00 O ATOM 838 CB SER A 92 -1.786 -5.138 0.150 1.00 0.00 C ATOM 839 OG SER A 92 -0.569 -4.414 0.182 1.00 0.00 O ATOM 0 H SER A 92 -3.779 -6.498 -0.358 1.00 0.00 H new ATOM 0 HA SER A 92 -1.996 -5.056 -1.984 1.00 0.00 H new ATOM 0 HB2 SER A 92 -2.619 -4.464 0.348 1.00 0.00 H new ATOM 0 HB3 SER A 92 -1.788 -5.888 0.941 1.00 0.00 H new ATOM 0 HG SER A 92 -0.730 -3.520 0.549 1.00 0.00 H new ATOM 845 N THR A 93 -0.975 -8.013 -0.993 1.00 0.00 N ATOM 846 CA THR A 93 0.051 -9.030 -1.188 1.00 0.00 C ATOM 847 C THR A 93 0.084 -9.486 -2.643 1.00 0.00 C ATOM 848 O THR A 93 1.135 -9.478 -3.285 1.00 0.00 O ATOM 849 CB THR A 93 -0.202 -10.225 -0.270 1.00 0.00 C ATOM 850 OG1 THR A 93 -0.595 -9.792 1.021 1.00 0.00 O ATOM 851 CG2 THR A 93 1.008 -11.119 -0.105 1.00 0.00 C ATOM 0 H THR A 93 -1.787 -8.328 -0.462 1.00 0.00 H new ATOM 0 HA THR A 93 1.018 -8.593 -0.938 1.00 0.00 H new ATOM 0 HB THR A 93 -0.994 -10.797 -0.753 1.00 0.00 H new ATOM 0 HG1 THR A 93 0.061 -9.151 1.365 1.00 0.00 H new ATOM 0 HG21 THR A 93 0.760 -11.948 0.558 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.307 -11.510 -1.078 1.00 0.00 H new ATOM 0 HG23 THR A 93 1.829 -10.544 0.323 1.00 0.00 H new ATOM 859 N ILE A 94 -1.076 -9.875 -3.162 1.00 0.00 N ATOM 860 CA ILE A 94 -1.173 -10.324 -4.546 1.00 0.00 C ATOM 861 C ILE A 94 -0.681 -9.236 -5.488 1.00 0.00 C ATOM 862 O ILE A 94 0.144 -9.484 -6.367 1.00 0.00 O ATOM 863 CB ILE A 94 -2.616 -10.709 -4.937 1.00 0.00 C ATOM 864 CG1 ILE A 94 -3.310 -11.450 -3.788 1.00 0.00 C ATOM 865 CG2 ILE A 94 -2.607 -11.559 -6.200 1.00 0.00 C ATOM 866 CD1 ILE A 94 -4.640 -12.065 -4.172 1.00 0.00 C ATOM 0 H ILE A 94 -1.957 -9.889 -2.649 1.00 0.00 H new ATOM 0 HA ILE A 94 -0.548 -11.212 -4.634 1.00 0.00 H new ATOM 0 HB ILE A 94 -3.178 -9.797 -5.136 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -2.649 -12.236 -3.423 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -3.466 -10.756 -2.962 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -3.630 -11.825 -6.467 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -2.154 -10.995 -7.015 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -2.030 -12.467 -6.023 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -5.070 -12.571 -3.308 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -5.319 -11.282 -4.509 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -4.489 -12.785 -4.976 1.00 0.00 H new ATOM 878 N HIS A 95 -1.187 -8.023 -5.287 1.00 0.00 N ATOM 879 CA HIS A 95 -0.788 -6.887 -6.109 1.00 0.00 C ATOM 880 C HIS A 95 0.718 -6.673 -6.010 1.00 0.00 C ATOM 881 O HIS A 95 1.379 -6.360 -7.001 1.00 0.00 O ATOM 882 CB HIS A 95 -1.532 -5.621 -5.671 1.00 0.00 C ATOM 883 CG HIS A 95 -1.026 -4.368 -6.320 1.00 0.00 C ATOM 884 ND1 HIS A 95 -1.752 -3.624 -7.224 1.00 0.00 N ATOM 885 CD2 HIS A 95 0.165 -3.731 -6.180 1.00 0.00 C ATOM 886 CE1 HIS A 95 -0.996 -2.582 -7.598 1.00 0.00 C ATOM 887 NE2 HIS A 95 0.177 -2.600 -6.993 1.00 0.00 N ATOM 0 H HIS A 95 -1.872 -7.802 -4.564 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.047 -7.099 -7.146 1.00 0.00 H new ATOM 0 HB2 HIS A 95 -2.591 -5.736 -5.900 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -1.449 -5.518 -4.589 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -2.696 -3.829 -7.551 1.00 0.00 H new ATOM 0 HD2 HIS A 95 0.974 -4.050 -5.540 1.00 0.00 H new ATOM 0 HE1 HIS A 95 -1.307 -1.825 -8.303 1.00 0.00 H new ATOM 895 N SER A 96 1.254 -6.850 -4.806 1.00 0.00 N ATOM 896 CA SER A 96 2.682 -6.684 -4.574 1.00 0.00 C ATOM 897 C SER A 96 3.484 -7.631 -5.461 1.00 0.00 C ATOM 898 O SER A 96 4.496 -7.248 -6.040 1.00 0.00 O ATOM 899 CB SER A 96 3.014 -6.933 -3.101 1.00 0.00 C ATOM 900 OG SER A 96 4.413 -7.041 -2.901 1.00 0.00 O ATOM 0 H SER A 96 0.719 -7.108 -3.977 1.00 0.00 H new ATOM 0 HA SER A 96 2.954 -5.659 -4.827 1.00 0.00 H new ATOM 0 HB2 SER A 96 2.619 -6.118 -2.494 1.00 0.00 H new ATOM 0 HB3 SER A 96 2.524 -7.847 -2.765 1.00 0.00 H new ATOM 0 HG SER A 96 4.876 -6.393 -3.472 1.00 0.00 H new ATOM 906 N GLN A 97 3.027 -8.872 -5.569 1.00 0.00 N ATOM 907 CA GLN A 97 3.715 -9.858 -6.394 1.00 0.00 C ATOM 908 C GLN A 97 3.553 -9.536 -7.878 1.00 0.00 C ATOM 909 O GLN A 97 4.526 -9.520 -8.631 1.00 0.00 O ATOM 910 CB GLN A 97 3.177 -11.261 -6.106 1.00 0.00 C ATOM 911 CG GLN A 97 3.743 -11.885 -4.840 1.00 0.00 C ATOM 912 CD GLN A 97 3.207 -11.233 -3.582 1.00 0.00 C ATOM 913 OE1 GLN A 97 2.341 -11.785 -2.903 1.00 0.00 O ATOM 914 NE2 GLN A 97 3.721 -10.052 -3.264 1.00 0.00 N ATOM 0 H GLN A 97 2.190 -9.218 -5.100 1.00 0.00 H new ATOM 0 HA GLN A 97 4.776 -9.824 -6.146 1.00 0.00 H new ATOM 0 HB2 GLN A 97 2.091 -11.214 -6.023 1.00 0.00 H new ATOM 0 HB3 GLN A 97 3.405 -11.909 -6.953 1.00 0.00 H new ATOM 0 HG2 GLN A 97 3.504 -12.948 -4.825 1.00 0.00 H new ATOM 0 HG3 GLN A 97 4.830 -11.803 -4.853 1.00 0.00 H new ATOM 0 HE21 GLN A 97 4.437 -9.631 -3.856 1.00 0.00 H new ATOM 0 HE22 GLN A 97 3.400 -9.565 -2.427 1.00 0.00 H new ATOM 923 N GLU A 98 2.313 -9.282 -8.288 1.00 0.00 N ATOM 924 CA GLU A 98 2.006 -8.970 -9.683 1.00 0.00 C ATOM 925 C GLU A 98 2.914 -7.874 -10.239 1.00 0.00 C ATOM 926 O GLU A 98 3.471 -8.015 -11.328 1.00 0.00 O ATOM 927 CB GLU A 98 0.542 -8.545 -9.816 1.00 0.00 C ATOM 928 CG GLU A 98 -0.397 -9.696 -10.141 1.00 0.00 C ATOM 929 CD GLU A 98 -0.357 -10.085 -11.606 1.00 0.00 C ATOM 930 OE1 GLU A 98 -1.252 -9.651 -12.360 1.00 0.00 O ATOM 931 OE2 GLU A 98 0.570 -10.823 -11.999 1.00 0.00 O ATOM 0 H GLU A 98 1.500 -9.286 -7.671 1.00 0.00 H new ATOM 0 HA GLU A 98 2.182 -9.874 -10.265 1.00 0.00 H new ATOM 0 HB2 GLU A 98 0.222 -8.077 -8.885 1.00 0.00 H new ATOM 0 HB3 GLU A 98 0.461 -7.789 -10.597 1.00 0.00 H new ATOM 0 HG2 GLU A 98 -0.131 -10.560 -9.532 1.00 0.00 H new ATOM 0 HG3 GLU A 98 -1.415 -9.417 -9.871 1.00 0.00 H new ATOM 938 N THR A 99 3.053 -6.780 -9.497 1.00 0.00 N ATOM 939 CA THR A 99 3.886 -5.665 -9.938 1.00 0.00 C ATOM 940 C THR A 99 5.212 -5.613 -9.181 1.00 0.00 C ATOM 941 O THR A 99 5.950 -4.634 -9.281 1.00 0.00 O ATOM 942 CB THR A 99 3.139 -4.343 -9.754 1.00 0.00 C ATOM 943 OG1 THR A 99 2.725 -4.186 -8.408 1.00 0.00 O ATOM 944 CG2 THR A 99 1.913 -4.222 -10.630 1.00 0.00 C ATOM 0 H THR A 99 2.603 -6.641 -8.592 1.00 0.00 H new ATOM 0 HA THR A 99 4.106 -5.820 -10.994 1.00 0.00 H new ATOM 0 HB THR A 99 3.848 -3.567 -10.042 1.00 0.00 H new ATOM 0 HG1 THR A 99 2.582 -3.235 -8.218 1.00 0.00 H new ATOM 0 HG21 THR A 99 1.430 -3.261 -10.450 1.00 0.00 H new ATOM 0 HG22 THR A 99 2.206 -4.290 -11.678 1.00 0.00 H new ATOM 0 HG23 THR A 99 1.217 -5.027 -10.395 1.00 0.00 H new ATOM 952 N LYS A 100 5.515 -6.665 -8.427 1.00 0.00 N ATOM 953 CA LYS A 100 6.757 -6.716 -7.664 1.00 0.00 C ATOM 954 C LYS A 100 6.863 -5.540 -6.692 1.00 0.00 C ATOM 955 O LYS A 100 7.958 -5.186 -6.254 1.00 0.00 O ATOM 956 CB LYS A 100 7.958 -6.717 -8.610 1.00 0.00 C ATOM 957 CG LYS A 100 8.107 -8.007 -9.404 1.00 0.00 C ATOM 958 CD LYS A 100 9.390 -8.740 -9.046 1.00 0.00 C ATOM 959 CE LYS A 100 9.399 -10.151 -9.609 1.00 0.00 C ATOM 960 NZ LYS A 100 8.966 -10.184 -11.032 1.00 0.00 N ATOM 0 H LYS A 100 4.922 -7.489 -8.328 1.00 0.00 H new ATOM 0 HA LYS A 100 6.753 -7.638 -7.083 1.00 0.00 H new ATOM 0 HB2 LYS A 100 7.864 -5.882 -9.304 1.00 0.00 H new ATOM 0 HB3 LYS A 100 8.866 -6.550 -8.031 1.00 0.00 H new ATOM 0 HG2 LYS A 100 7.252 -8.654 -9.211 1.00 0.00 H new ATOM 0 HG3 LYS A 100 8.102 -7.781 -10.470 1.00 0.00 H new ATOM 0 HD2 LYS A 100 10.246 -8.187 -9.432 1.00 0.00 H new ATOM 0 HD3 LYS A 100 9.498 -8.779 -7.962 1.00 0.00 H new ATOM 0 HE2 LYS A 100 10.402 -10.569 -9.525 1.00 0.00 H new ATOM 0 HE3 LYS A 100 8.740 -10.783 -9.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 9.207 -11.107 -11.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 7.938 -10.039 -11.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 9.450 -9.430 -11.560 1.00 0.00 H new ATOM 974 N HIS A 101 5.721 -4.949 -6.343 1.00 0.00 N ATOM 975 CA HIS A 101 5.694 -3.831 -5.406 1.00 0.00 C ATOM 976 C HIS A 101 5.616 -4.355 -3.975 1.00 0.00 C ATOM 977 O HIS A 101 4.535 -4.672 -3.480 1.00 0.00 O ATOM 978 CB HIS A 101 4.497 -2.919 -5.692 1.00 0.00 C ATOM 979 CG HIS A 101 4.492 -2.342 -7.073 1.00 0.00 C ATOM 980 ND1 HIS A 101 3.372 -1.737 -7.594 1.00 0.00 N ATOM 981 CD2 HIS A 101 5.485 -2.302 -7.994 1.00 0.00 C ATOM 982 CE1 HIS A 101 3.706 -1.345 -8.810 1.00 0.00 C ATOM 983 NE2 HIS A 101 4.977 -1.665 -9.098 1.00 0.00 N ATOM 0 H HIS A 101 4.805 -5.226 -6.695 1.00 0.00 H new ATOM 0 HA HIS A 101 6.610 -3.253 -5.528 1.00 0.00 H new ATOM 0 HB2 HIS A 101 3.577 -3.485 -5.542 1.00 0.00 H new ATOM 0 HB3 HIS A 101 4.492 -2.104 -4.968 1.00 0.00 H new ATOM 0 HD1 HIS A 101 2.469 -1.616 -7.135 1.00 0.00 H new ATOM 0 HD2 HIS A 101 6.484 -2.696 -7.881 1.00 0.00 H new ATOM 0 HE1 HIS A 101 3.040 -0.831 -9.488 1.00 0.00 H new ATOM 991 N TYR A 102 6.768 -4.456 -3.321 1.00 0.00 N ATOM 992 CA TYR A 102 6.828 -4.959 -1.951 1.00 0.00 C ATOM 993 C TYR A 102 6.669 -3.840 -0.926 1.00 0.00 C ATOM 994 O TYR A 102 7.033 -4.007 0.239 1.00 0.00 O ATOM 995 CB TYR A 102 8.155 -5.678 -1.714 1.00 0.00 C ATOM 996 CG TYR A 102 8.507 -6.681 -2.787 1.00 0.00 C ATOM 997 CD1 TYR A 102 7.696 -7.782 -3.026 1.00 0.00 C ATOM 998 CD2 TYR A 102 9.649 -6.525 -3.560 1.00 0.00 C ATOM 999 CE1 TYR A 102 8.015 -8.702 -4.005 1.00 0.00 C ATOM 1000 CE2 TYR A 102 9.976 -7.440 -4.542 1.00 0.00 C ATOM 1001 CZ TYR A 102 9.155 -8.527 -4.761 1.00 0.00 C ATOM 1002 OH TYR A 102 9.476 -9.442 -5.737 1.00 0.00 O ATOM 0 H TYR A 102 7.672 -4.197 -3.716 1.00 0.00 H new ATOM 0 HA TYR A 102 5.999 -5.655 -1.824 1.00 0.00 H new ATOM 0 HB2 TYR A 102 8.952 -4.937 -1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 102 8.114 -6.189 -0.752 1.00 0.00 H new ATOM 0 HD1 TYR A 102 6.802 -7.921 -2.437 1.00 0.00 H new ATOM 0 HD2 TYR A 102 10.293 -5.674 -3.391 1.00 0.00 H new ATOM 0 HE1 TYR A 102 7.375 -9.554 -4.178 1.00 0.00 H new ATOM 0 HE2 TYR A 102 10.869 -7.305 -5.135 1.00 0.00 H new ATOM 0 HH TYR A 102 8.655 -9.838 -6.097 1.00 0.00 H new ATOM 1012 N LEU A 103 6.128 -2.704 -1.350 1.00 0.00 N ATOM 1013 CA LEU A 103 5.935 -1.579 -0.444 1.00 0.00 C ATOM 1014 C LEU A 103 4.485 -1.116 -0.441 1.00 0.00 C ATOM 1015 O LEU A 103 3.947 -0.704 -1.471 1.00 0.00 O ATOM 1016 CB LEU A 103 6.852 -0.420 -0.829 1.00 0.00 C ATOM 1017 CG LEU A 103 8.242 -0.460 -0.195 1.00 0.00 C ATOM 1018 CD1 LEU A 103 8.142 -0.327 1.317 1.00 0.00 C ATOM 1019 CD2 LEU A 103 8.963 -1.744 -0.575 1.00 0.00 C ATOM 0 H LEU A 103 5.818 -2.538 -2.307 1.00 0.00 H new ATOM 0 HA LEU A 103 6.188 -1.915 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 103 6.964 -0.409 -1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 103 6.368 0.516 -0.549 1.00 0.00 H new ATOM 0 HG LEU A 103 8.820 0.383 -0.575 1.00 0.00 H new ATOM 0 HD11 LEU A 103 9.141 -0.358 1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 103 7.666 0.621 1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 103 7.547 -1.149 1.716 1.00 0.00 H new ATOM 0 HD21 LEU A 103 9.951 -1.756 -0.115 1.00 0.00 H new ATOM 0 HD22 LEU A 103 8.389 -2.601 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 103 9.067 -1.796 -1.659 1.00 0.00 H new ATOM 1031 N THR A 104 3.858 -1.182 0.727 1.00 0.00 N ATOM 1032 CA THR A 104 2.469 -0.768 0.872 1.00 0.00 C ATOM 1033 C THR A 104 2.292 0.106 2.109 1.00 0.00 C ATOM 1034 O THR A 104 2.909 -0.137 3.144 1.00 0.00 O ATOM 1035 CB THR A 104 1.557 -1.993 0.961 1.00 0.00 C ATOM 1036 OG1 THR A 104 0.212 -1.601 1.173 1.00 0.00 O ATOM 1037 CG2 THR A 104 1.939 -2.945 2.073 1.00 0.00 C ATOM 0 H THR A 104 4.290 -1.518 1.588 1.00 0.00 H new ATOM 0 HA THR A 104 2.194 -0.184 -0.006 1.00 0.00 H new ATOM 0 HB THR A 104 1.673 -2.510 0.008 1.00 0.00 H new ATOM 0 HG1 THR A 104 0.046 -0.746 0.724 1.00 0.00 H new ATOM 0 HG21 THR A 104 1.252 -3.791 2.080 1.00 0.00 H new ATOM 0 HG22 THR A 104 2.955 -3.304 1.911 1.00 0.00 H new ATOM 0 HG23 THR A 104 1.885 -2.427 3.030 1.00 0.00 H new ATOM 1045 N VAL A 105 1.446 1.125 1.996 1.00 0.00 N ATOM 1046 CA VAL A 105 1.196 2.033 3.108 1.00 0.00 C ATOM 1047 C VAL A 105 -0.276 2.030 3.504 1.00 0.00 C ATOM 1048 O VAL A 105 -1.136 2.474 2.741 1.00 0.00 O ATOM 1049 CB VAL A 105 1.628 3.474 2.769 1.00 0.00 C ATOM 1050 CG1 VAL A 105 0.821 4.020 1.597 1.00 0.00 C ATOM 1051 CG2 VAL A 105 1.487 4.376 3.988 1.00 0.00 C ATOM 0 H VAL A 105 0.923 1.342 1.147 1.00 0.00 H new ATOM 0 HA VAL A 105 1.792 1.674 3.947 1.00 0.00 H new ATOM 0 HB VAL A 105 2.678 3.455 2.477 1.00 0.00 H new ATOM 0 HG11 VAL A 105 1.143 5.038 1.376 1.00 0.00 H new ATOM 0 HG12 VAL A 105 0.980 3.391 0.721 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.238 4.023 1.854 1.00 0.00 H new ATOM 0 HG21 VAL A 105 1.797 5.389 3.729 1.00 0.00 H new ATOM 0 HG22 VAL A 105 0.447 4.387 4.314 1.00 0.00 H new ATOM 0 HG23 VAL A 105 2.116 3.999 4.794 1.00 0.00 H new ATOM 1061 N ASN A 106 -0.560 1.529 4.701 1.00 0.00 N ATOM 1062 CA ASN A 106 -1.928 1.473 5.201 1.00 0.00 C ATOM 1063 C ASN A 106 -2.444 2.875 5.502 1.00 0.00 C ATOM 1064 O ASN A 106 -1.870 3.595 6.319 1.00 0.00 O ATOM 1065 CB ASN A 106 -2.006 0.605 6.460 1.00 0.00 C ATOM 1066 CG ASN A 106 -0.913 0.930 7.458 1.00 0.00 C ATOM 1067 OD1 ASN A 106 -1.058 1.829 8.286 1.00 0.00 O ATOM 1068 ND2 ASN A 106 0.191 0.194 7.386 1.00 0.00 N ATOM 0 H ASN A 106 0.139 1.156 5.343 1.00 0.00 H new ATOM 0 HA ASN A 106 -2.554 1.026 4.429 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -2.978 0.743 6.933 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -1.935 -0.446 6.178 1.00 0.00 H new ATOM 0 HD21 ASN A 106 0.961 0.364 8.033 1.00 0.00 H new ATOM 0 HD22 ASN A 106 0.269 -0.541 6.684 1.00 0.00 H new ATOM 1075 N LEU A 107 -3.525 3.259 4.834 1.00 0.00 N ATOM 1076 CA LEU A 107 -4.114 4.581 5.026 1.00 0.00 C ATOM 1077 C LEU A 107 -4.819 4.691 6.379 1.00 0.00 C ATOM 1078 O LEU A 107 -5.240 5.777 6.778 1.00 0.00 O ATOM 1079 CB LEU A 107 -5.100 4.884 3.898 1.00 0.00 C ATOM 1080 CG LEU A 107 -4.596 4.539 2.493 1.00 0.00 C ATOM 1081 CD1 LEU A 107 -5.588 3.638 1.772 1.00 0.00 C ATOM 1082 CD2 LEU A 107 -4.342 5.806 1.689 1.00 0.00 C ATOM 0 H LEU A 107 -4.012 2.675 4.155 1.00 0.00 H new ATOM 0 HA LEU A 107 -3.306 5.312 5.009 1.00 0.00 H new ATOM 0 HB2 LEU A 107 -6.022 4.333 4.083 1.00 0.00 H new ATOM 0 HB3 LEU A 107 -5.350 5.944 3.929 1.00 0.00 H new ATOM 0 HG LEU A 107 -3.654 4.000 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 107 -5.211 3.405 0.776 1.00 0.00 H new ATOM 0 HD12 LEU A 107 -5.717 2.714 2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 107 -6.547 4.148 1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 107 -3.985 5.540 0.694 1.00 0.00 H new ATOM 0 HD22 LEU A 107 -5.268 6.374 1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 107 -3.591 6.413 2.194 1.00 0.00 H new ATOM 1094 N THR A 108 -4.950 3.568 7.080 1.00 0.00 N ATOM 1095 CA THR A 108 -5.610 3.555 8.380 1.00 0.00 C ATOM 1096 C THR A 108 -4.701 4.119 9.468 1.00 0.00 C ATOM 1097 O THR A 108 -5.142 4.891 10.320 1.00 0.00 O ATOM 1098 CB THR A 108 -6.037 2.131 8.741 1.00 0.00 C ATOM 1099 OG1 THR A 108 -6.466 1.430 7.587 1.00 0.00 O ATOM 1100 CG2 THR A 108 -7.161 2.081 9.753 1.00 0.00 C ATOM 0 H THR A 108 -4.609 2.658 6.770 1.00 0.00 H new ATOM 0 HA THR A 108 -6.494 4.189 8.314 1.00 0.00 H new ATOM 0 HB THR A 108 -5.154 1.667 9.181 1.00 0.00 H new ATOM 0 HG1 THR A 108 -6.733 0.521 7.837 1.00 0.00 H new ATOM 0 HG21 THR A 108 -7.415 1.042 9.964 1.00 0.00 H new ATOM 0 HG22 THR A 108 -6.844 2.571 10.673 1.00 0.00 H new ATOM 0 HG23 THR A 108 -8.035 2.593 9.351 1.00 0.00 H new ATOM 1108 N THR A 109 -3.433 3.726 9.437 1.00 0.00 N ATOM 1109 CA THR A 109 -2.463 4.191 10.425 1.00 0.00 C ATOM 1110 C THR A 109 -1.315 4.960 9.769 1.00 0.00 C ATOM 1111 O THR A 109 -0.380 5.386 10.447 1.00 0.00 O ATOM 1112 CB THR A 109 -1.907 3.008 11.218 1.00 0.00 C ATOM 1113 OG1 THR A 109 -2.775 1.891 11.130 1.00 0.00 O ATOM 1114 CG2 THR A 109 -1.702 3.316 12.685 1.00 0.00 C ATOM 0 H THR A 109 -3.051 3.087 8.740 1.00 0.00 H new ATOM 0 HA THR A 109 -2.982 4.870 11.101 1.00 0.00 H new ATOM 0 HB THR A 109 -0.938 2.790 10.770 1.00 0.00 H new ATOM 0 HG1 THR A 109 -2.400 1.144 11.643 1.00 0.00 H new ATOM 0 HG21 THR A 109 -1.306 2.435 13.190 1.00 0.00 H new ATOM 0 HG22 THR A 109 -0.997 4.141 12.789 1.00 0.00 H new ATOM 0 HG23 THR A 109 -2.655 3.594 13.135 1.00 0.00 H new ATOM 1122 N LEU A 110 -1.386 5.136 8.452 1.00 0.00 N ATOM 1123 CA LEU A 110 -0.348 5.853 7.720 1.00 0.00 C ATOM 1124 C LEU A 110 1.012 5.185 7.901 1.00 0.00 C ATOM 1125 O LEU A 110 2.045 5.854 7.921 1.00 0.00 O ATOM 1126 CB LEU A 110 -0.278 7.309 8.184 1.00 0.00 C ATOM 1127 CG LEU A 110 -1.275 8.253 7.508 1.00 0.00 C ATOM 1128 CD1 LEU A 110 -1.167 9.651 8.094 1.00 0.00 C ATOM 1129 CD2 LEU A 110 -1.042 8.282 6.005 1.00 0.00 C ATOM 0 H LEU A 110 -2.151 4.792 7.871 1.00 0.00 H new ATOM 0 HA LEU A 110 -0.606 5.827 6.661 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -0.445 7.340 9.261 1.00 0.00 H new ATOM 0 HB3 LEU A 110 0.730 7.683 8.007 1.00 0.00 H new ATOM 0 HG LEU A 110 -2.283 7.882 7.693 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -1.883 10.308 7.601 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -1.382 9.615 9.162 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -0.158 10.033 7.940 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -1.759 8.958 5.539 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -0.029 8.630 5.800 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -1.171 7.279 5.597 1.00 0.00 H new ATOM 1141 N ARG A 111 1.005 3.862 8.034 1.00 0.00 N ATOM 1142 CA ARG A 111 2.238 3.105 8.213 1.00 0.00 C ATOM 1143 C ARG A 111 2.608 2.352 6.938 1.00 0.00 C ATOM 1144 O ARG A 111 1.735 1.951 6.168 1.00 0.00 O ATOM 1145 CB ARG A 111 2.091 2.125 9.377 1.00 0.00 C ATOM 1146 CG ARG A 111 2.374 2.747 10.734 1.00 0.00 C ATOM 1147 CD ARG A 111 2.246 1.726 11.854 1.00 0.00 C ATOM 1148 NE ARG A 111 1.049 0.900 11.712 1.00 0.00 N ATOM 1149 CZ ARG A 111 0.886 -0.279 12.309 1.00 0.00 C ATOM 1150 NH1 ARG A 111 1.839 -0.772 13.091 1.00 0.00 N ATOM 1151 NH2 ARG A 111 -0.232 -0.967 12.124 1.00 0.00 N ATOM 0 H ARG A 111 0.159 3.293 8.021 1.00 0.00 H new ATOM 0 HA ARG A 111 3.039 3.809 8.438 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.079 1.721 9.376 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.769 1.286 9.223 1.00 0.00 H new ATOM 0 HG2 ARG A 111 3.379 3.170 10.739 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.681 3.570 10.910 1.00 0.00 H new ATOM 0 HD2 ARG A 111 3.128 1.086 11.863 1.00 0.00 H new ATOM 0 HD3 ARG A 111 2.217 2.243 12.813 1.00 0.00 H new ATOM 0 HE ARG A 111 0.294 1.247 11.121 1.00 0.00 H new ATOM 0 HH11 ARG A 111 2.701 -0.247 13.237 1.00 0.00 H new ATOM 0 HH12 ARG A 111 1.709 -1.676 13.546 1.00 0.00 H new ATOM 0 HH21 ARG A 111 -0.968 -0.593 11.524 1.00 0.00 H new ATOM 0 HH22 ARG A 111 -0.357 -1.870 12.581 1.00 0.00 H new ATOM 1165 N VAL A 112 3.906 2.165 6.720 1.00 0.00 N ATOM 1166 CA VAL A 112 4.392 1.461 5.536 1.00 0.00 C ATOM 1167 C VAL A 112 4.887 0.062 5.890 1.00 0.00 C ATOM 1168 O VAL A 112 5.363 -0.176 6.999 1.00 0.00 O ATOM 1169 CB VAL A 112 5.532 2.237 4.850 1.00 0.00 C ATOM 1170 CG1 VAL A 112 5.905 1.583 3.529 1.00 0.00 C ATOM 1171 CG2 VAL A 112 5.139 3.693 4.640 1.00 0.00 C ATOM 0 H VAL A 112 4.641 2.491 7.347 1.00 0.00 H new ATOM 0 HA VAL A 112 3.550 1.382 4.849 1.00 0.00 H new ATOM 0 HB VAL A 112 6.406 2.211 5.501 1.00 0.00 H new ATOM 0 HG11 VAL A 112 6.712 2.146 3.060 1.00 0.00 H new ATOM 0 HG12 VAL A 112 6.234 0.560 3.710 1.00 0.00 H new ATOM 0 HG13 VAL A 112 5.037 1.574 2.869 1.00 0.00 H new ATOM 0 HG21 VAL A 112 5.957 4.224 4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 112 4.250 3.743 4.011 1.00 0.00 H new ATOM 0 HG23 VAL A 112 4.928 4.156 5.604 1.00 0.00 H new ATOM 1181 N TRP A 113 4.769 -0.860 4.938 1.00 0.00 N ATOM 1182 CA TRP A 113 5.204 -2.236 5.149 1.00 0.00 C ATOM 1183 C TRP A 113 6.059 -2.727 3.983 1.00 0.00 C ATOM 1184 O TRP A 113 5.807 -2.384 2.824 1.00 0.00 O ATOM 1185 CB TRP A 113 3.991 -3.153 5.330 1.00 0.00 C ATOM 1186 CG TRP A 113 4.352 -4.596 5.510 1.00 0.00 C ATOM 1187 CD1 TRP A 113 4.474 -5.539 4.530 1.00 0.00 C ATOM 1188 CD2 TRP A 113 4.638 -5.262 6.745 1.00 0.00 C ATOM 1189 NE1 TRP A 113 4.818 -6.750 5.080 1.00 0.00 N ATOM 1190 CE2 TRP A 113 4.924 -6.606 6.438 1.00 0.00 C ATOM 1191 CE3 TRP A 113 4.681 -4.852 8.080 1.00 0.00 C ATOM 1192 CZ2 TRP A 113 5.248 -7.541 7.417 1.00 0.00 C ATOM 1193 CZ3 TRP A 113 5.002 -5.782 9.052 1.00 0.00 C ATOM 1194 CH2 TRP A 113 5.282 -7.112 8.717 1.00 0.00 C ATOM 0 H TRP A 113 4.376 -0.679 4.014 1.00 0.00 H new ATOM 0 HA TRP A 113 5.811 -2.262 6.054 1.00 0.00 H new ATOM 0 HB2 TRP A 113 3.420 -2.819 6.196 1.00 0.00 H new ATOM 0 HB3 TRP A 113 3.339 -3.056 4.462 1.00 0.00 H new ATOM 0 HD1 TRP A 113 4.322 -5.359 3.476 1.00 0.00 H new ATOM 0 HE1 TRP A 113 4.970 -7.615 4.562 1.00 0.00 H new ATOM 0 HE3 TRP A 113 4.468 -3.828 8.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 113 5.465 -8.568 7.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 113 5.037 -5.477 10.087 1.00 0.00 H new ATOM 0 HH2 TRP A 113 5.530 -7.814 9.500 1.00 0.00 H new ATOM 1205 N CYS A 114 7.067 -3.533 4.306 1.00 0.00 N ATOM 1206 CA CYS A 114 7.971 -4.087 3.302 1.00 0.00 C ATOM 1207 C CYS A 114 7.824 -5.606 3.223 1.00 0.00 C ATOM 1208 O CYS A 114 8.166 -6.321 4.168 1.00 0.00 O ATOM 1209 CB CYS A 114 9.417 -3.721 3.638 1.00 0.00 C ATOM 1210 SG CYS A 114 10.576 -3.974 2.275 1.00 0.00 S ATOM 0 H CYS A 114 7.279 -3.819 5.262 1.00 0.00 H new ATOM 0 HA CYS A 114 7.710 -3.662 2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 114 9.454 -2.675 3.944 1.00 0.00 H new ATOM 0 HB3 CYS A 114 9.742 -4.315 4.492 1.00 0.00 H new ATOM 0 HG CYS A 114 11.527 -3.090 2.344 1.00 0.00 H new ATOM 1215 N TYR A 115 7.309 -6.089 2.093 1.00 0.00 N ATOM 1216 CA TYR A 115 7.110 -7.523 1.889 1.00 0.00 C ATOM 1217 C TYR A 115 8.441 -8.257 1.750 1.00 0.00 C ATOM 1218 O TYR A 115 8.619 -9.344 2.302 1.00 0.00 O ATOM 1219 CB TYR A 115 6.254 -7.772 0.645 1.00 0.00 C ATOM 1220 CG TYR A 115 4.765 -7.736 0.910 1.00 0.00 C ATOM 1221 CD1 TYR A 115 3.931 -6.902 0.175 1.00 0.00 C ATOM 1222 CD2 TYR A 115 4.193 -8.535 1.893 1.00 0.00 C ATOM 1223 CE1 TYR A 115 2.569 -6.867 0.411 1.00 0.00 C ATOM 1224 CE2 TYR A 115 2.833 -8.505 2.134 1.00 0.00 C ATOM 1225 CZ TYR A 115 2.026 -7.670 1.391 1.00 0.00 C ATOM 1226 OH TYR A 115 0.671 -7.637 1.628 1.00 0.00 O ATOM 0 H TYR A 115 7.022 -5.508 1.305 1.00 0.00 H new ATOM 0 HA TYR A 115 6.594 -7.911 2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 115 6.498 -7.022 -0.108 1.00 0.00 H new ATOM 0 HB3 TYR A 115 6.515 -8.743 0.224 1.00 0.00 H new ATOM 0 HD1 TYR A 115 4.354 -6.271 -0.593 1.00 0.00 H new ATOM 0 HD2 TYR A 115 4.822 -9.190 2.478 1.00 0.00 H new ATOM 0 HE1 TYR A 115 1.934 -6.214 -0.169 1.00 0.00 H new ATOM 0 HE2 TYR A 115 2.404 -9.133 2.901 1.00 0.00 H new ATOM 0 HH TYR A 115 0.248 -6.996 1.019 1.00 0.00 H new ATOM 1236 N ALA A 116 9.370 -7.664 1.007 1.00 0.00 N ATOM 1237 CA ALA A 116 10.679 -8.272 0.794 1.00 0.00 C ATOM 1238 C ALA A 116 11.411 -8.456 2.115 1.00 0.00 C ATOM 1239 O ALA A 116 11.860 -9.555 2.441 1.00 0.00 O ATOM 1240 CB ALA A 116 11.507 -7.424 -0.159 1.00 0.00 C ATOM 0 H ALA A 116 9.241 -6.765 0.543 1.00 0.00 H new ATOM 0 HA ALA A 116 10.531 -9.255 0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 116 12.481 -7.890 -0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 116 10.992 -7.345 -1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.642 -6.428 0.264 1.00 0.00 H new ATOM 1246 N CYS A 117 11.515 -7.376 2.878 1.00 0.00 N ATOM 1247 CA CYS A 117 12.179 -7.418 4.171 1.00 0.00 C ATOM 1248 C CYS A 117 11.355 -8.236 5.160 1.00 0.00 C ATOM 1249 O CYS A 117 11.895 -8.861 6.071 1.00 0.00 O ATOM 1250 CB CYS A 117 12.394 -6.002 4.709 1.00 0.00 C ATOM 1251 SG CYS A 117 13.893 -5.202 4.095 1.00 0.00 S ATOM 0 H CYS A 117 11.147 -6.460 2.622 1.00 0.00 H new ATOM 0 HA CYS A 117 13.152 -7.893 4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 117 11.533 -5.389 4.444 1.00 0.00 H new ATOM 0 HB3 CYS A 117 12.435 -6.040 5.798 1.00 0.00 H new ATOM 0 HG CYS A 117 13.579 -4.088 3.503 1.00 0.00 H new ATOM 1256 N SER A 118 10.036 -8.221 4.968 1.00 0.00 N ATOM 1257 CA SER A 118 9.120 -8.955 5.835 1.00 0.00 C ATOM 1258 C SER A 118 8.972 -8.250 7.177 1.00 0.00 C ATOM 1259 O SER A 118 9.193 -8.846 8.233 1.00 0.00 O ATOM 1260 CB SER A 118 9.605 -10.393 6.043 1.00 0.00 C ATOM 1261 OG SER A 118 10.425 -10.816 4.967 1.00 0.00 O ATOM 0 H SER A 118 9.578 -7.706 4.216 1.00 0.00 H new ATOM 0 HA SER A 118 8.145 -8.986 5.349 1.00 0.00 H new ATOM 0 HB2 SER A 118 10.162 -10.460 6.977 1.00 0.00 H new ATOM 0 HB3 SER A 118 8.747 -11.060 6.135 1.00 0.00 H new ATOM 0 HG SER A 118 10.723 -11.736 5.125 1.00 0.00 H new ATOM 1267 N LYS A 119 8.598 -6.975 7.132 1.00 0.00 N ATOM 1268 CA LYS A 119 8.425 -6.193 8.350 1.00 0.00 C ATOM 1269 C LYS A 119 7.845 -4.816 8.043 1.00 0.00 C ATOM 1270 O LYS A 119 7.564 -4.490 6.889 1.00 0.00 O ATOM 1271 CB LYS A 119 9.761 -6.043 9.078 1.00 0.00 C ATOM 1272 CG LYS A 119 10.905 -5.620 8.171 1.00 0.00 C ATOM 1273 CD LYS A 119 10.990 -4.107 8.050 1.00 0.00 C ATOM 1274 CE LYS A 119 12.102 -3.539 8.917 1.00 0.00 C ATOM 1275 NZ LYS A 119 12.772 -2.376 8.271 1.00 0.00 N ATOM 0 H LYS A 119 8.410 -6.464 6.270 1.00 0.00 H new ATOM 0 HA LYS A 119 7.723 -6.725 8.992 1.00 0.00 H new ATOM 0 HB2 LYS A 119 9.650 -5.308 9.875 1.00 0.00 H new ATOM 0 HB3 LYS A 119 10.016 -6.991 9.551 1.00 0.00 H new ATOM 0 HG2 LYS A 119 11.845 -6.008 8.564 1.00 0.00 H new ATOM 0 HG3 LYS A 119 10.768 -6.058 7.182 1.00 0.00 H new ATOM 0 HD2 LYS A 119 11.163 -3.834 7.009 1.00 0.00 H new ATOM 0 HD3 LYS A 119 10.038 -3.664 8.342 1.00 0.00 H new ATOM 0 HE2 LYS A 119 11.691 -3.233 9.879 1.00 0.00 H new ATOM 0 HE3 LYS A 119 12.839 -4.317 9.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 13.750 -2.303 8.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 12.778 -2.508 7.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 12.256 -1.504 8.505 1.00 0.00 H new ATOM 1289 N GLU A 120 7.669 -4.012 9.087 1.00 0.00 N ATOM 1290 CA GLU A 120 7.124 -2.668 8.939 1.00 0.00 C ATOM 1291 C GLU A 120 8.235 -1.656 8.675 1.00 0.00 C ATOM 1292 O GLU A 120 9.323 -1.753 9.243 1.00 0.00 O ATOM 1293 CB GLU A 120 6.346 -2.275 10.198 1.00 0.00 C ATOM 1294 CG GLU A 120 5.027 -1.579 9.908 1.00 0.00 C ATOM 1295 CD GLU A 120 4.852 -0.303 10.709 1.00 0.00 C ATOM 1296 OE1 GLU A 120 4.793 -0.387 11.953 1.00 0.00 O ATOM 1297 OE2 GLU A 120 4.776 0.780 10.091 1.00 0.00 O ATOM 0 H GLU A 120 7.897 -4.270 10.047 1.00 0.00 H new ATOM 0 HA GLU A 120 6.448 -2.666 8.084 1.00 0.00 H new ATOM 0 HB2 GLU A 120 6.152 -3.170 10.789 1.00 0.00 H new ATOM 0 HB3 GLU A 120 6.967 -1.619 10.808 1.00 0.00 H new ATOM 0 HG2 GLU A 120 4.969 -1.347 8.845 1.00 0.00 H new ATOM 0 HG3 GLU A 120 4.205 -2.259 10.131 1.00 0.00 H new ATOM 1304 N VAL A 121 7.955 -0.686 7.812 1.00 0.00 N ATOM 1305 CA VAL A 121 8.932 0.343 7.476 1.00 0.00 C ATOM 1306 C VAL A 121 8.324 1.737 7.586 1.00 0.00 C ATOM 1307 O VAL A 121 7.103 1.893 7.597 1.00 0.00 O ATOM 1308 CB VAL A 121 9.489 0.150 6.053 1.00 0.00 C ATOM 1309 CG1 VAL A 121 10.496 -0.988 6.022 1.00 0.00 C ATOM 1310 CG2 VAL A 121 8.358 -0.102 5.065 1.00 0.00 C ATOM 0 H VAL A 121 7.060 -0.591 7.332 1.00 0.00 H new ATOM 0 HA VAL A 121 9.748 0.247 8.193 1.00 0.00 H new ATOM 0 HB VAL A 121 10.002 1.065 5.758 1.00 0.00 H new ATOM 0 HG11 VAL A 121 10.878 -1.108 5.008 1.00 0.00 H new ATOM 0 HG12 VAL A 121 11.322 -0.761 6.696 1.00 0.00 H new ATOM 0 HG13 VAL A 121 10.011 -1.911 6.339 1.00 0.00 H new ATOM 0 HG21 VAL A 121 8.771 -0.236 4.065 1.00 0.00 H new ATOM 0 HG22 VAL A 121 7.814 -1.001 5.356 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.678 0.750 5.065 1.00 0.00 H new ATOM 1320 N PHE A 122 9.183 2.747 7.671 1.00 0.00 N ATOM 1321 CA PHE A 122 8.732 4.130 7.782 1.00 0.00 C ATOM 1322 C PHE A 122 9.273 4.973 6.632 1.00 0.00 C ATOM 1323 O PHE A 122 10.466 4.934 6.328 1.00 0.00 O ATOM 1324 CB PHE A 122 9.173 4.727 9.120 1.00 0.00 C ATOM 1325 CG PHE A 122 10.626 4.504 9.427 1.00 0.00 C ATOM 1326 CD1 PHE A 122 11.572 5.461 9.097 1.00 0.00 C ATOM 1327 CD2 PHE A 122 11.045 3.336 10.045 1.00 0.00 C ATOM 1328 CE1 PHE A 122 12.909 5.258 9.380 1.00 0.00 C ATOM 1329 CE2 PHE A 122 12.382 3.128 10.330 1.00 0.00 C ATOM 1330 CZ PHE A 122 13.314 4.091 9.997 1.00 0.00 C ATOM 0 H PHE A 122 10.197 2.634 7.665 1.00 0.00 H new ATOM 0 HA PHE A 122 7.643 4.136 7.731 1.00 0.00 H new ATOM 0 HB2 PHE A 122 8.971 5.798 9.115 1.00 0.00 H new ATOM 0 HB3 PHE A 122 8.571 4.293 9.918 1.00 0.00 H new ATOM 0 HD1 PHE A 122 11.261 6.375 8.613 1.00 0.00 H new ATOM 0 HD2 PHE A 122 10.319 2.580 10.307 1.00 0.00 H new ATOM 0 HE1 PHE A 122 13.637 6.012 9.119 1.00 0.00 H new ATOM 0 HE2 PHE A 122 12.697 2.214 10.812 1.00 0.00 H new ATOM 0 HZ PHE A 122 14.359 3.932 10.219 1.00 0.00 H new