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 82:sc= 0.853 USER MOD Set 1.2: A 41 HIS : no HD1:sc= -5.13! C(o=-3.4!,f=-12!) USER MOD Set 1.3: A 114 CYS SG : rot 149:sc= 0.86 USER MOD Set 1.4: A 117 CYS SG : rot 122:sc= 0.051 USER MOD Set 2.1: A 106 ASN : amide:sc= -1.2 K(o=-1.1,f=-12!) USER MOD Set 2.2: A 109 THR OG1 : rot 63:sc= 0.0588 USER MOD Set 3.1: A 74 CYS SG : rot 90:sc= -1.64 USER MOD Set 3.2: A 79 CYS SG : rot -148:sc= -0.105 USER MOD Set 3.3: A 95 HIS : no HE2:sc= -0.944 K(o=-4.9,f=-6) USER MOD Set 3.4: A 99 THR OG1 : rot 156:sc= 0.112 USER MOD Set 3.5: A 101 HIS : no HE2:sc= -2.37! K(o=-4.9!,f=-10) USER MOD Set 4.1: A 96 SER OG : rot 173:sc= 0.203 USER MOD Set 4.2: A 97 GLN : amide:sc= -7.16! C(o=-7!,f=-10!) USER MOD Set 5.1: A 93 THR OG1 : rot 85:sc= 1.16 USER MOD Set 5.2: A 115 TYR OH : rot 119:sc= 0.456 USER MOD Set 6.1: A 92 SER OG : rot -70:sc= -0.868 USER MOD Set 6.2: A 104 THR OG1 : rot 100:sc= -1.31 USER MOD Set 7.1: A 61 CYS SG : rot -10:sc= -0.236 USER MOD Set 7.2: A 64 CYS SG : rot -18:sc= -0.887 USER MOD Set 7.3: A 84 CYS SG : rot -119:sc= -0.818 USER MOD Set 7.4: A 91 HIS : no HE2:sc= -4.16 X(o=-6.1,f=-5.7!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -153:sc= -0.113 (180deg=-0.612) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ -176:sc= -0.134 (180deg=-0.201) USER MOD Single : A 57 SER OG : rot -34:sc= 1.18 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0235 USER MOD Single : A 62 GLN : amide:sc= -2.67! C(o=-2.7!,f=-8.2!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 ASN : amide:sc= -0.475 K(o=-0.47,f=-1.5!) USER MOD Single : A 80 SER OG : rot -153:sc= 0.957 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= -0.336 X(o=-0.34,f=-0.12) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 108 THR OG1 : rot 126:sc= 0.0913 USER MOD Single : A 118 SER OG : rot 180:sc= -0.146 USER MOD Single : A 119 LYS NZ :NH3+ -167:sc= 0.691 (180deg=0.58) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 39 15.965 0.536 3.886 1.00 0.00 N ATOM 60 CA CYS A 39 15.602 -0.586 3.028 1.00 0.00 C ATOM 61 C CYS A 39 15.606 -0.162 1.553 1.00 0.00 C ATOM 62 O CYS A 39 15.116 0.915 1.205 1.00 0.00 O ATOM 63 CB CYS A 39 14.230 -1.141 3.444 1.00 0.00 C ATOM 64 SG CYS A 39 13.199 -1.739 2.082 1.00 0.00 S ATOM 0 HA CYS A 39 16.343 -1.377 3.146 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.384 -1.958 4.148 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.686 -0.361 3.976 1.00 0.00 H new ATOM 0 HG CYS A 39 13.562 -2.945 1.760 1.00 0.00 H new ATOM 69 N PRO A 40 16.168 -1.008 0.668 1.00 0.00 N ATOM 70 CA PRO A 40 16.246 -0.716 -0.771 1.00 0.00 C ATOM 71 C PRO A 40 14.883 -0.718 -1.457 1.00 0.00 C ATOM 72 O PRO A 40 14.584 0.165 -2.261 1.00 0.00 O ATOM 73 CB PRO A 40 17.115 -1.852 -1.317 1.00 0.00 C ATOM 74 CG PRO A 40 16.943 -2.964 -0.341 1.00 0.00 C ATOM 75 CD PRO A 40 16.777 -2.310 0.999 1.00 0.00 C ATOM 0 HA PRO A 40 16.647 0.281 -0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.796 -2.149 -2.316 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.160 -1.550 -1.393 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.073 -3.572 -0.590 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.808 -3.628 -0.348 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.137 -2.898 1.657 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.733 -2.189 1.509 1.00 0.00 H new ATOM 83 N HIS A 41 14.063 -1.718 -1.146 1.00 0.00 N ATOM 84 CA HIS A 41 12.737 -1.838 -1.743 1.00 0.00 C ATOM 85 C HIS A 41 11.984 -0.508 -1.698 1.00 0.00 C ATOM 86 O HIS A 41 11.539 -0.002 -2.728 1.00 0.00 O ATOM 87 CB HIS A 41 11.938 -2.927 -1.025 1.00 0.00 C ATOM 88 CG HIS A 41 12.720 -4.185 -0.792 1.00 0.00 C ATOM 89 ND1 HIS A 41 13.157 -4.537 0.463 1.00 0.00 N ATOM 90 CD2 HIS A 41 13.123 -5.126 -1.680 1.00 0.00 C ATOM 91 CE1 HIS A 41 13.813 -5.674 0.313 1.00 0.00 C ATOM 92 NE2 HIS A 41 13.819 -6.070 -0.970 1.00 0.00 N ATOM 0 H HIS A 41 14.294 -2.458 -0.483 1.00 0.00 H new ATOM 0 HA HIS A 41 12.859 -2.115 -2.790 1.00 0.00 H new ATOM 0 HB2 HIS A 41 11.592 -2.541 -0.066 1.00 0.00 H new ATOM 0 HB3 HIS A 41 11.051 -3.163 -1.613 1.00 0.00 H new ATOM 0 HD2 HIS A 41 12.932 -5.131 -2.743 1.00 0.00 H new ATOM 0 HE1 HIS A 41 14.284 -6.216 1.120 1.00 0.00 H new ATOM 0 HE2 HIS A 41 14.257 -6.912 -1.344 1.00 0.00 H new ATOM 100 N LEU A 42 11.855 0.057 -0.503 1.00 0.00 N ATOM 101 CA LEU A 42 11.167 1.330 -0.326 1.00 0.00 C ATOM 102 C LEU A 42 12.022 2.483 -0.844 1.00 0.00 C ATOM 103 O LEU A 42 11.502 3.467 -1.371 1.00 0.00 O ATOM 104 CB LEU A 42 10.830 1.552 1.149 1.00 0.00 C ATOM 105 CG LEU A 42 12.029 1.529 2.099 1.00 0.00 C ATOM 106 CD1 LEU A 42 12.610 2.925 2.261 1.00 0.00 C ATOM 107 CD2 LEU A 42 11.627 0.956 3.450 1.00 0.00 C ATOM 0 H LEU A 42 12.219 -0.348 0.360 1.00 0.00 H new ATOM 0 HA LEU A 42 10.241 1.299 -0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.325 2.513 1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.122 0.785 1.463 1.00 0.00 H new ATOM 0 HG LEU A 42 12.797 0.887 1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 42 13.462 2.888 2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 42 12.936 3.298 1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 42 11.849 3.591 2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 42 12.492 0.947 4.113 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.841 1.572 3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 42 11.260 -0.062 3.319 1.00 0.00 H new ATOM 119 N ASP A 43 13.336 2.356 -0.693 1.00 0.00 N ATOM 120 CA ASP A 43 14.260 3.388 -1.148 1.00 0.00 C ATOM 121 C ASP A 43 14.117 3.637 -2.649 1.00 0.00 C ATOM 122 O ASP A 43 14.496 4.697 -3.149 1.00 0.00 O ATOM 123 CB ASP A 43 15.701 2.991 -0.821 1.00 0.00 C ATOM 124 CG ASP A 43 16.699 4.066 -1.207 1.00 0.00 C ATOM 125 OD1 ASP A 43 17.141 4.075 -2.375 1.00 0.00 O ATOM 126 OD2 ASP A 43 17.038 4.899 -0.340 1.00 0.00 O ATOM 0 H ASP A 43 13.785 1.549 -0.259 1.00 0.00 H new ATOM 0 HA ASP A 43 14.014 4.312 -0.624 1.00 0.00 H new ATOM 0 HB2 ASP A 43 15.785 2.787 0.246 1.00 0.00 H new ATOM 0 HB3 ASP A 43 15.947 2.066 -1.343 1.00 0.00 H new ATOM 131 N SER A 44 13.575 2.655 -3.368 1.00 0.00 N ATOM 132 CA SER A 44 13.398 2.773 -4.811 1.00 0.00 C ATOM 133 C SER A 44 12.093 3.487 -5.156 1.00 0.00 C ATOM 134 O SER A 44 12.059 4.342 -6.041 1.00 0.00 O ATOM 135 CB SER A 44 13.421 1.388 -5.463 1.00 0.00 C ATOM 136 OG SER A 44 14.207 1.392 -6.641 1.00 0.00 O ATOM 0 H SER A 44 13.252 1.771 -2.974 1.00 0.00 H new ATOM 0 HA SER A 44 14.224 3.369 -5.199 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.819 0.658 -4.759 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.404 1.078 -5.702 1.00 0.00 H new ATOM 0 HG SER A 44 14.207 0.496 -7.037 1.00 0.00 H new ATOM 142 N VAL A 45 11.019 3.133 -4.457 1.00 0.00 N ATOM 143 CA VAL A 45 9.717 3.743 -4.699 1.00 0.00 C ATOM 144 C VAL A 45 9.683 5.184 -4.199 1.00 0.00 C ATOM 145 O VAL A 45 10.492 5.579 -3.358 1.00 0.00 O ATOM 146 CB VAL A 45 8.584 2.949 -4.023 1.00 0.00 C ATOM 147 CG1 VAL A 45 8.495 1.546 -4.605 1.00 0.00 C ATOM 148 CG2 VAL A 45 8.787 2.897 -2.518 1.00 0.00 C ATOM 0 H VAL A 45 11.025 2.428 -3.720 1.00 0.00 H new ATOM 0 HA VAL A 45 9.561 3.731 -5.778 1.00 0.00 H new ATOM 0 HB VAL A 45 7.642 3.461 -4.219 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.689 0.999 -4.115 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.294 1.608 -5.675 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.438 1.024 -4.443 1.00 0.00 H new ATOM 0 HG21 VAL A 45 7.975 2.331 -2.061 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.737 2.412 -2.296 1.00 0.00 H new ATOM 0 HG23 VAL A 45 8.794 3.910 -2.117 1.00 0.00 H new ATOM 158 N GLY A 46 8.740 5.964 -4.719 1.00 0.00 N ATOM 159 CA GLY A 46 8.618 7.352 -4.313 1.00 0.00 C ATOM 160 C GLY A 46 7.546 7.554 -3.261 1.00 0.00 C ATOM 161 O GLY A 46 7.459 6.792 -2.299 1.00 0.00 O ATOM 0 H GLY A 46 8.058 5.659 -5.414 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.575 7.699 -3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.387 7.964 -5.185 1.00 0.00 H new ATOM 165 N GLU A 47 6.729 8.587 -3.443 1.00 0.00 N ATOM 166 CA GLU A 47 5.658 8.887 -2.500 1.00 0.00 C ATOM 167 C GLU A 47 4.396 9.331 -3.233 1.00 0.00 C ATOM 168 O GLU A 47 4.462 9.854 -4.345 1.00 0.00 O ATOM 169 CB GLU A 47 6.102 9.975 -1.521 1.00 0.00 C ATOM 170 CG GLU A 47 5.582 9.771 -0.107 1.00 0.00 C ATOM 171 CD GLU A 47 6.185 10.748 0.883 1.00 0.00 C ATOM 172 OE1 GLU A 47 6.755 10.291 1.895 1.00 0.00 O ATOM 173 OE2 GLU A 47 6.086 11.970 0.646 1.00 0.00 O ATOM 0 H GLU A 47 6.788 9.229 -4.233 1.00 0.00 H new ATOM 0 HA GLU A 47 5.432 7.977 -1.944 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.191 10.008 -1.497 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.762 10.943 -1.888 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.497 9.879 -0.104 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.802 8.753 0.214 1.00 0.00 H new ATOM 180 N ILE A 48 3.247 9.120 -2.599 1.00 0.00 N ATOM 181 CA ILE A 48 1.967 9.498 -3.188 1.00 0.00 C ATOM 182 C ILE A 48 1.559 10.903 -2.761 1.00 0.00 C ATOM 183 O ILE A 48 1.888 11.348 -1.661 1.00 0.00 O ATOM 184 CB ILE A 48 0.851 8.516 -2.788 1.00 0.00 C ATOM 185 CG1 ILE A 48 1.301 7.072 -3.012 1.00 0.00 C ATOM 186 CG2 ILE A 48 -0.418 8.811 -3.574 1.00 0.00 C ATOM 187 CD1 ILE A 48 0.249 6.049 -2.640 1.00 0.00 C ATOM 0 H ILE A 48 3.176 8.689 -1.677 1.00 0.00 H new ATOM 0 HA ILE A 48 2.099 9.470 -4.270 1.00 0.00 H new ATOM 0 HB ILE A 48 0.638 8.645 -1.727 1.00 0.00 H new ATOM 0 HG12 ILE A 48 1.569 6.941 -4.060 1.00 0.00 H new ATOM 0 HG13 ILE A 48 2.202 6.885 -2.427 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -1.199 8.109 -3.281 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -0.748 9.829 -3.364 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.218 8.707 -4.640 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.635 5.046 -2.824 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.002 6.153 -1.584 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.644 6.210 -3.243 1.00 0.00 H new ATOM 199 N THR A 49 0.837 11.594 -3.635 1.00 0.00 N ATOM 200 CA THR A 49 0.378 12.946 -3.343 1.00 0.00 C ATOM 201 C THR A 49 -0.810 12.914 -2.390 1.00 0.00 C ATOM 202 O THR A 49 -1.483 11.891 -2.257 1.00 0.00 O ATOM 203 CB THR A 49 -0.008 13.667 -4.635 1.00 0.00 C ATOM 204 OG1 THR A 49 -1.247 13.187 -5.125 1.00 0.00 O ATOM 205 CG2 THR A 49 1.015 13.510 -5.739 1.00 0.00 C ATOM 0 H THR A 49 0.557 11.241 -4.550 1.00 0.00 H new ATOM 0 HA THR A 49 1.194 13.489 -2.866 1.00 0.00 H new ATOM 0 HB THR A 49 -0.070 14.722 -4.369 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.478 13.661 -5.951 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.678 14.046 -6.626 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.971 13.918 -5.410 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.134 12.453 -5.977 1.00 0.00 H new ATOM 213 N LYS A 50 -1.064 14.036 -1.727 1.00 0.00 N ATOM 214 CA LYS A 50 -2.173 14.130 -0.786 1.00 0.00 C ATOM 215 C LYS A 50 -3.500 13.838 -1.479 1.00 0.00 C ATOM 216 O LYS A 50 -4.342 13.115 -0.950 1.00 0.00 O ATOM 217 CB LYS A 50 -2.213 15.519 -0.148 1.00 0.00 C ATOM 218 CG LYS A 50 -1.230 15.691 0.999 1.00 0.00 C ATOM 219 CD LYS A 50 -1.705 14.974 2.251 1.00 0.00 C ATOM 220 CE LYS A 50 -0.541 14.388 3.033 1.00 0.00 C ATOM 221 NZ LYS A 50 0.161 13.321 2.269 1.00 0.00 N ATOM 0 H LYS A 50 -0.518 14.892 -1.823 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.018 13.385 -0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -2.001 16.267 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -3.222 15.713 0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.254 15.304 0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.101 16.752 1.213 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.256 15.670 2.883 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.397 14.178 1.975 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.165 15.181 3.281 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.906 13.979 3.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.608 12.656 2.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.524 12.811 1.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.890 13.750 1.664 1.00 0.00 H new ATOM 235 N GLU A 51 -3.680 14.410 -2.664 1.00 0.00 N ATOM 236 CA GLU A 51 -4.906 14.218 -3.430 1.00 0.00 C ATOM 237 C GLU A 51 -5.145 12.741 -3.730 1.00 0.00 C ATOM 238 O GLU A 51 -6.289 12.289 -3.779 1.00 0.00 O ATOM 239 CB GLU A 51 -4.845 15.016 -4.735 1.00 0.00 C ATOM 240 CG GLU A 51 -6.074 15.877 -4.978 1.00 0.00 C ATOM 241 CD GLU A 51 -7.272 15.070 -5.437 1.00 0.00 C ATOM 242 OE1 GLU A 51 -7.672 14.137 -4.710 1.00 0.00 O ATOM 243 OE2 GLU A 51 -7.812 15.373 -6.522 1.00 0.00 O ATOM 0 H GLU A 51 -2.991 15.012 -3.116 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.739 14.580 -2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.961 15.654 -4.720 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.725 14.325 -5.569 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -6.328 16.407 -4.060 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -5.841 16.632 -5.728 1.00 0.00 H new ATOM 250 N ASP A 52 -4.066 11.993 -3.931 1.00 0.00 N ATOM 251 CA ASP A 52 -4.175 10.570 -4.226 1.00 0.00 C ATOM 252 C ASP A 52 -4.592 9.789 -2.985 1.00 0.00 C ATOM 253 O ASP A 52 -5.525 8.988 -3.030 1.00 0.00 O ATOM 254 CB ASP A 52 -2.847 10.034 -4.760 1.00 0.00 C ATOM 255 CG ASP A 52 -2.752 10.126 -6.271 1.00 0.00 C ATOM 256 OD1 ASP A 52 -3.104 11.189 -6.824 1.00 0.00 O ATOM 257 OD2 ASP A 52 -2.325 9.136 -6.901 1.00 0.00 O ATOM 0 H ASP A 52 -3.110 12.347 -3.895 1.00 0.00 H new ATOM 0 HA ASP A 52 -4.942 10.440 -4.990 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -2.026 10.594 -4.312 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -2.728 8.995 -4.454 1.00 0.00 H new ATOM 262 N LEU A 53 -3.897 10.030 -1.878 1.00 0.00 N ATOM 263 CA LEU A 53 -4.197 9.347 -0.625 1.00 0.00 C ATOM 264 C LEU A 53 -5.607 9.679 -0.145 1.00 0.00 C ATOM 265 O LEU A 53 -6.270 8.854 0.483 1.00 0.00 O ATOM 266 CB LEU A 53 -3.172 9.727 0.448 1.00 0.00 C ATOM 267 CG LEU A 53 -1.776 9.129 0.253 1.00 0.00 C ATOM 268 CD1 LEU A 53 -0.893 9.432 1.453 1.00 0.00 C ATOM 269 CD2 LEU A 53 -1.864 7.627 0.023 1.00 0.00 C ATOM 0 H LEU A 53 -3.123 10.692 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 53 -4.141 8.273 -0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.084 10.813 0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -3.553 9.412 1.420 1.00 0.00 H new ATOM 0 HG LEU A 53 -1.328 9.586 -0.629 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.095 8.999 1.296 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.801 10.511 1.574 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.339 9.003 2.350 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -0.862 7.220 -0.113 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -2.333 7.154 0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.460 7.430 -0.868 1.00 0.00 H new ATOM 281 N ILE A 54 -6.061 10.892 -0.447 1.00 0.00 N ATOM 282 CA ILE A 54 -7.395 11.331 -0.049 1.00 0.00 C ATOM 283 C ILE A 54 -8.462 10.370 -0.574 1.00 0.00 C ATOM 284 O ILE A 54 -9.378 9.990 0.156 1.00 0.00 O ATOM 285 CB ILE A 54 -7.683 12.767 -0.551 1.00 0.00 C ATOM 286 CG1 ILE A 54 -6.981 13.789 0.346 1.00 0.00 C ATOM 287 CG2 ILE A 54 -9.181 13.045 -0.604 1.00 0.00 C ATOM 288 CD1 ILE A 54 -7.581 13.893 1.733 1.00 0.00 C ATOM 0 H ILE A 54 -5.525 11.588 -0.966 1.00 0.00 H new ATOM 0 HA ILE A 54 -7.430 11.333 1.040 1.00 0.00 H new ATOM 0 HB ILE A 54 -7.292 12.856 -1.564 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.928 13.520 0.434 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -7.021 14.768 -0.132 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -9.350 14.061 -0.960 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.658 12.338 -1.283 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -9.607 12.935 0.393 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -7.033 14.636 2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -8.626 14.192 1.656 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -7.517 12.925 2.231 1.00 0.00 H new ATOM 300 N GLN A 55 -8.336 9.978 -1.838 1.00 0.00 N ATOM 301 CA GLN A 55 -9.290 9.059 -2.449 1.00 0.00 C ATOM 302 C GLN A 55 -9.166 7.673 -1.834 1.00 0.00 C ATOM 303 O GLN A 55 -10.166 7.002 -1.584 1.00 0.00 O ATOM 304 CB GLN A 55 -9.071 8.988 -3.961 1.00 0.00 C ATOM 305 CG GLN A 55 -9.553 10.225 -4.704 1.00 0.00 C ATOM 306 CD GLN A 55 -9.911 9.934 -6.148 1.00 0.00 C ATOM 307 OE1 GLN A 55 -9.143 10.234 -7.062 1.00 0.00 O ATOM 308 NE2 GLN A 55 -11.084 9.347 -6.361 1.00 0.00 N ATOM 0 H GLN A 55 -7.585 10.281 -2.458 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.296 9.434 -2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -8.009 8.846 -4.160 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -9.589 8.113 -4.354 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -10.424 10.635 -4.193 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.776 10.989 -4.673 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -11.689 9.116 -5.573 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -11.379 9.127 -7.312 1.00 0.00 H new ATOM 317 N LYS A 56 -7.936 7.256 -1.577 1.00 0.00 N ATOM 318 CA LYS A 56 -7.688 5.955 -0.973 1.00 0.00 C ATOM 319 C LYS A 56 -8.204 5.945 0.462 1.00 0.00 C ATOM 320 O LYS A 56 -8.649 4.915 0.970 1.00 0.00 O ATOM 321 CB LYS A 56 -6.194 5.629 -0.997 1.00 0.00 C ATOM 322 CG LYS A 56 -5.558 5.794 -2.368 1.00 0.00 C ATOM 323 CD LYS A 56 -4.136 5.257 -2.391 1.00 0.00 C ATOM 324 CE LYS A 56 -3.227 6.129 -3.242 1.00 0.00 C ATOM 325 NZ LYS A 56 -3.808 6.393 -4.587 1.00 0.00 N ATOM 0 H LYS A 56 -7.095 7.798 -1.777 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.216 5.195 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -5.678 6.275 -0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -6.049 4.603 -0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -6.157 5.271 -3.114 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -5.554 6.848 -2.644 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.748 5.208 -1.374 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.136 4.239 -2.781 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.050 7.076 -2.731 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.258 5.642 -3.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.128 6.933 -5.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -4.016 5.490 -5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.686 6.940 -4.484 1.00 0.00 H new ATOM 339 N SER A 57 -8.139 7.106 1.106 1.00 0.00 N ATOM 340 CA SER A 57 -8.596 7.254 2.482 1.00 0.00 C ATOM 341 C SER A 57 -10.116 7.143 2.586 1.00 0.00 C ATOM 342 O SER A 57 -10.658 7.013 3.683 1.00 0.00 O ATOM 343 CB SER A 57 -8.131 8.596 3.052 1.00 0.00 C ATOM 344 OG SER A 57 -9.020 9.640 2.692 1.00 0.00 O ATOM 0 H SER A 57 -7.771 7.963 0.693 1.00 0.00 H new ATOM 0 HA SER A 57 -8.160 6.442 3.064 1.00 0.00 H new ATOM 0 HB2 SER A 57 -8.064 8.530 4.138 1.00 0.00 H new ATOM 0 HB3 SER A 57 -7.130 8.823 2.684 1.00 0.00 H new ATOM 0 HG SER A 57 -9.385 9.466 1.799 1.00 0.00 H new ATOM 350 N LEU A 58 -10.809 7.199 1.447 1.00 0.00 N ATOM 351 CA LEU A 58 -12.266 7.105 1.448 1.00 0.00 C ATOM 352 C LEU A 58 -12.725 5.758 2.004 1.00 0.00 C ATOM 353 O LEU A 58 -13.872 5.612 2.427 1.00 0.00 O ATOM 354 CB LEU A 58 -12.819 7.303 0.034 1.00 0.00 C ATOM 355 CG LEU A 58 -13.096 8.755 -0.356 1.00 0.00 C ATOM 356 CD1 LEU A 58 -12.886 8.956 -1.849 1.00 0.00 C ATOM 357 CD2 LEU A 58 -14.510 9.152 0.042 1.00 0.00 C ATOM 0 H LEU A 58 -10.389 7.308 0.524 1.00 0.00 H new ATOM 0 HA LEU A 58 -12.652 7.895 2.092 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -12.111 6.880 -0.679 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -13.744 6.735 -0.061 1.00 0.00 H new ATOM 0 HG LEU A 58 -12.394 9.395 0.179 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -13.088 9.995 -2.108 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -11.856 8.711 -2.108 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -13.564 8.306 -2.403 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -14.691 10.189 -0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -15.226 8.506 -0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -14.628 9.046 1.120 1.00 0.00 H new ATOM 369 N GLY A 59 -11.822 4.781 2.016 1.00 0.00 N ATOM 370 CA GLY A 59 -12.155 3.470 2.539 1.00 0.00 C ATOM 371 C GLY A 59 -12.755 2.544 1.498 1.00 0.00 C ATOM 372 O GLY A 59 -13.788 1.919 1.740 1.00 0.00 O ATOM 0 H GLY A 59 -10.866 4.875 1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -11.255 3.011 2.949 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.859 3.583 3.363 1.00 0.00 H new ATOM 376 N THR A 60 -12.107 2.444 0.342 1.00 0.00 N ATOM 377 CA THR A 60 -12.590 1.574 -0.725 1.00 0.00 C ATOM 378 C THR A 60 -11.426 0.941 -1.483 1.00 0.00 C ATOM 379 O THR A 60 -10.430 1.603 -1.773 1.00 0.00 O ATOM 380 CB THR A 60 -13.475 2.362 -1.690 1.00 0.00 C ATOM 381 OG1 THR A 60 -14.088 3.456 -1.031 1.00 0.00 O ATOM 382 CG2 THR A 60 -14.572 1.526 -2.312 1.00 0.00 C ATOM 0 H THR A 60 -11.250 2.952 0.120 1.00 0.00 H new ATOM 0 HA THR A 60 -13.178 0.777 -0.271 1.00 0.00 H new ATOM 0 HB THR A 60 -12.807 2.703 -2.481 1.00 0.00 H new ATOM 0 HG1 THR A 60 -14.649 3.948 -1.666 1.00 0.00 H new ATOM 0 HG21 THR A 60 -15.163 2.145 -2.986 1.00 0.00 H new ATOM 0 HG22 THR A 60 -14.129 0.702 -2.871 1.00 0.00 H new ATOM 0 HG23 THR A 60 -15.215 1.128 -1.527 1.00 0.00 H new ATOM 390 N CYS A 61 -11.561 -0.344 -1.806 1.00 0.00 N ATOM 391 CA CYS A 61 -10.519 -1.058 -2.537 1.00 0.00 C ATOM 392 C CYS A 61 -10.698 -0.885 -4.042 1.00 0.00 C ATOM 393 O CYS A 61 -11.816 -0.937 -4.554 1.00 0.00 O ATOM 394 CB CYS A 61 -10.531 -2.547 -2.178 1.00 0.00 C ATOM 395 SG CYS A 61 -8.993 -3.411 -2.578 1.00 0.00 S ATOM 0 H CYS A 61 -12.378 -0.909 -1.574 1.00 0.00 H new ATOM 0 HA CYS A 61 -9.557 -0.634 -2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -10.728 -2.652 -1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -11.355 -3.030 -2.703 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.239 -2.641 -3.304 1.00 0.00 H new ATOM 400 N GLN A 62 -9.589 -0.680 -4.744 1.00 0.00 N ATOM 401 CA GLN A 62 -9.623 -0.499 -6.191 1.00 0.00 C ATOM 402 C GLN A 62 -9.810 -1.835 -6.906 1.00 0.00 C ATOM 403 O GLN A 62 -10.355 -1.887 -8.009 1.00 0.00 O ATOM 404 CB GLN A 62 -8.336 0.176 -6.669 1.00 0.00 C ATOM 405 CG GLN A 62 -8.577 1.391 -7.550 1.00 0.00 C ATOM 406 CD GLN A 62 -7.612 2.522 -7.256 1.00 0.00 C ATOM 407 OE1 GLN A 62 -6.436 2.294 -6.976 1.00 0.00 O ATOM 408 NE2 GLN A 62 -8.107 3.754 -7.318 1.00 0.00 N ATOM 0 H GLN A 62 -8.656 -0.635 -4.335 1.00 0.00 H new ATOM 0 HA GLN A 62 -10.473 0.140 -6.433 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -7.750 0.478 -5.801 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.738 -0.550 -7.221 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -8.484 1.101 -8.597 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -9.599 1.743 -7.407 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -9.089 3.898 -7.554 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -7.505 4.556 -7.130 1.00 0.00 H new ATOM 417 N ASP A 63 -9.350 -2.911 -6.276 1.00 0.00 N ATOM 418 CA ASP A 63 -9.463 -4.244 -6.858 1.00 0.00 C ATOM 419 C ASP A 63 -10.853 -4.832 -6.627 1.00 0.00 C ATOM 420 O ASP A 63 -11.517 -5.264 -7.568 1.00 0.00 O ATOM 421 CB ASP A 63 -8.400 -5.171 -6.265 1.00 0.00 C ATOM 422 CG ASP A 63 -8.211 -6.434 -7.083 1.00 0.00 C ATOM 423 OD1 ASP A 63 -9.228 -7.029 -7.498 1.00 0.00 O ATOM 424 OD2 ASP A 63 -7.048 -6.827 -7.307 1.00 0.00 O ATOM 0 H ASP A 63 -8.896 -2.886 -5.363 1.00 0.00 H new ATOM 0 HA ASP A 63 -9.305 -4.155 -7.933 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -7.452 -4.638 -6.201 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -8.683 -5.440 -5.247 1.00 0.00 H new ATOM 429 N CYS A 64 -11.287 -4.848 -5.370 1.00 0.00 N ATOM 430 CA CYS A 64 -12.597 -5.386 -5.020 1.00 0.00 C ATOM 431 C CYS A 64 -13.476 -4.313 -4.384 1.00 0.00 C ATOM 432 O CYS A 64 -13.095 -3.145 -4.317 1.00 0.00 O ATOM 433 CB CYS A 64 -12.444 -6.575 -4.070 1.00 0.00 C ATOM 434 SG CYS A 64 -11.411 -6.236 -2.627 1.00 0.00 S ATOM 0 H CYS A 64 -10.751 -4.495 -4.578 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.081 -5.724 -5.936 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -13.432 -6.886 -3.731 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -12.017 -7.414 -4.620 1.00 0.00 H new ATOM 0 HG CYS A 64 -10.689 -5.178 -2.849 1.00 0.00 H new ATOM 439 N LYS A 65 -14.657 -4.717 -3.923 1.00 0.00 N ATOM 440 CA LYS A 65 -15.592 -3.787 -3.299 1.00 0.00 C ATOM 441 C LYS A 65 -15.516 -3.858 -1.775 1.00 0.00 C ATOM 442 O LYS A 65 -16.541 -3.859 -1.094 1.00 0.00 O ATOM 443 CB LYS A 65 -17.020 -4.082 -3.765 1.00 0.00 C ATOM 444 CG LYS A 65 -17.393 -5.554 -3.689 1.00 0.00 C ATOM 445 CD LYS A 65 -18.897 -5.753 -3.781 1.00 0.00 C ATOM 446 CE LYS A 65 -19.515 -5.984 -2.410 1.00 0.00 C ATOM 447 NZ LYS A 65 -19.910 -7.406 -2.211 1.00 0.00 N ATOM 0 H LYS A 65 -14.988 -5.681 -3.970 1.00 0.00 H new ATOM 0 HA LYS A 65 -15.313 -2.778 -3.605 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -17.718 -3.507 -3.156 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -17.136 -3.739 -4.793 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -16.903 -6.097 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -17.026 -5.976 -2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -19.353 -4.878 -4.244 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -19.113 -6.604 -4.427 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -18.803 -5.694 -1.637 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -20.390 -5.345 -2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -20.327 -7.521 -1.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -20.609 -7.676 -2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -19.071 -8.015 -2.296 1.00 0.00 H new ATOM 529 N LEU A 71 -7.508 -0.122 5.205 1.00 0.00 N ATOM 530 CA LEU A 71 -7.211 -0.295 3.788 1.00 0.00 C ATOM 531 C LEU A 71 -5.769 0.101 3.482 1.00 0.00 C ATOM 532 O LEU A 71 -5.221 1.020 4.093 1.00 0.00 O ATOM 533 CB LEU A 71 -8.175 0.536 2.937 1.00 0.00 C ATOM 534 CG LEU A 71 -9.284 -0.264 2.250 1.00 0.00 C ATOM 535 CD1 LEU A 71 -10.211 0.663 1.480 1.00 0.00 C ATOM 536 CD2 LEU A 71 -8.690 -1.316 1.324 1.00 0.00 C ATOM 0 HA LEU A 71 -7.339 -1.349 3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -8.634 1.295 3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.601 1.062 2.174 1.00 0.00 H new ATOM 0 HG LEU A 71 -9.867 -0.773 3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -10.993 0.077 0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -10.664 1.377 2.167 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.641 1.200 0.722 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -9.494 -1.875 0.845 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -8.082 -0.828 0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -8.068 -1.999 1.902 1.00 0.00 H new ATOM 548 N TRP A 72 -5.160 -0.600 2.531 1.00 0.00 N ATOM 549 CA TRP A 72 -3.781 -0.326 2.145 1.00 0.00 C ATOM 550 C TRP A 72 -3.710 0.264 0.741 1.00 0.00 C ATOM 551 O TRP A 72 -4.650 0.145 -0.044 1.00 0.00 O ATOM 552 CB TRP A 72 -2.947 -1.606 2.215 1.00 0.00 C ATOM 553 CG TRP A 72 -2.946 -2.242 3.571 1.00 0.00 C ATOM 554 CD1 TRP A 72 -4.033 -2.673 4.275 1.00 0.00 C ATOM 555 CD2 TRP A 72 -1.802 -2.517 4.388 1.00 0.00 C ATOM 556 NE1 TRP A 72 -3.635 -3.201 5.480 1.00 0.00 N ATOM 557 CE2 TRP A 72 -2.271 -3.117 5.572 1.00 0.00 C ATOM 558 CE3 TRP A 72 -0.428 -2.318 4.232 1.00 0.00 C ATOM 559 CZ2 TRP A 72 -1.413 -3.517 6.594 1.00 0.00 C ATOM 560 CZ3 TRP A 72 0.422 -2.714 5.247 1.00 0.00 C ATOM 561 CH2 TRP A 72 -0.073 -3.308 6.415 1.00 0.00 C ATOM 0 H TRP A 72 -5.600 -1.361 2.014 1.00 0.00 H new ATOM 0 HA TRP A 72 -3.375 0.405 2.844 1.00 0.00 H new ATOM 0 HB2 TRP A 72 -3.330 -2.321 1.487 1.00 0.00 H new ATOM 0 HB3 TRP A 72 -1.920 -1.378 1.928 1.00 0.00 H new ATOM 0 HD1 TRP A 72 -5.056 -2.609 3.935 1.00 0.00 H new ATOM 0 HE1 TRP A 72 -4.254 -3.592 6.190 1.00 0.00 H new ATOM 0 HE3 TRP A 72 -0.037 -1.863 3.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 72 -1.792 -3.976 7.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 72 1.486 -2.563 5.138 1.00 0.00 H new ATOM 0 HH2 TRP A 72 0.617 -3.607 7.190 1.00 0.00 H new ATOM 572 N ALA A 73 -2.586 0.900 0.432 1.00 0.00 N ATOM 573 CA ALA A 73 -2.386 1.510 -0.876 1.00 0.00 C ATOM 574 C ALA A 73 -0.940 1.352 -1.335 1.00 0.00 C ATOM 575 O ALA A 73 -0.010 1.496 -0.542 1.00 0.00 O ATOM 576 CB ALA A 73 -2.773 2.980 -0.838 1.00 0.00 C ATOM 0 H ALA A 73 -1.798 1.006 1.071 1.00 0.00 H new ATOM 0 HA ALA A 73 -3.027 0.997 -1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -2.618 3.423 -1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -3.823 3.073 -0.559 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -2.156 3.500 -0.105 1.00 0.00 H new ATOM 582 N CYS A 74 -0.757 1.056 -2.618 1.00 0.00 N ATOM 583 CA CYS A 74 0.579 0.881 -3.177 1.00 0.00 C ATOM 584 C CYS A 74 1.442 2.112 -2.912 1.00 0.00 C ATOM 585 O CYS A 74 0.992 3.245 -3.077 1.00 0.00 O ATOM 586 CB CYS A 74 0.497 0.606 -4.680 1.00 0.00 C ATOM 587 SG CYS A 74 2.038 -0.006 -5.398 1.00 0.00 S ATOM 0 H CYS A 74 -1.515 0.933 -3.289 1.00 0.00 H new ATOM 0 HA CYS A 74 1.043 0.024 -2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.292 -0.123 -4.863 1.00 0.00 H new ATOM 0 HB3 CYS A 74 0.208 1.524 -5.192 1.00 0.00 H new ATOM 0 HG CYS A 74 2.059 -1.304 -5.339 1.00 0.00 H new ATOM 592 N LEU A 75 2.680 1.880 -2.487 1.00 0.00 N ATOM 593 CA LEU A 75 3.601 2.972 -2.182 1.00 0.00 C ATOM 594 C LEU A 75 4.417 3.389 -3.407 1.00 0.00 C ATOM 595 O LEU A 75 5.100 4.413 -3.380 1.00 0.00 O ATOM 596 CB LEU A 75 4.540 2.562 -1.047 1.00 0.00 C ATOM 597 CG LEU A 75 5.299 3.715 -0.386 1.00 0.00 C ATOM 598 CD1 LEU A 75 4.477 4.318 0.742 1.00 0.00 C ATOM 599 CD2 LEU A 75 6.647 3.236 0.131 1.00 0.00 C ATOM 0 H LEU A 75 3.069 0.948 -2.346 1.00 0.00 H new ATOM 0 HA LEU A 75 3.004 3.830 -1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 75 3.959 2.045 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 75 5.264 1.846 -1.436 1.00 0.00 H new ATOM 0 HG LEU A 75 5.472 4.488 -1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 75 5.033 5.136 1.200 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.536 4.697 0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 75 4.272 3.554 1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 75 7.174 4.068 0.598 1.00 0.00 H new ATOM 0 HD22 LEU A 75 6.495 2.445 0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 75 7.239 2.852 -0.699 1.00 0.00 H new ATOM 611 N GLU A 76 4.348 2.600 -4.477 1.00 0.00 N ATOM 612 CA GLU A 76 5.089 2.909 -5.698 1.00 0.00 C ATOM 613 C GLU A 76 4.750 4.310 -6.201 1.00 0.00 C ATOM 614 O GLU A 76 3.605 4.754 -6.107 1.00 0.00 O ATOM 615 CB GLU A 76 4.781 1.873 -6.781 1.00 0.00 C ATOM 616 CG GLU A 76 6.003 1.437 -7.573 1.00 0.00 C ATOM 617 CD GLU A 76 5.977 1.931 -9.006 1.00 0.00 C ATOM 618 OE1 GLU A 76 5.626 1.134 -9.902 1.00 0.00 O ATOM 619 OE2 GLU A 76 6.306 3.114 -9.232 1.00 0.00 O ATOM 0 H GLU A 76 3.790 1.747 -4.524 1.00 0.00 H new ATOM 0 HA GLU A 76 6.154 2.876 -5.467 1.00 0.00 H new ATOM 0 HB2 GLU A 76 4.329 0.997 -6.316 1.00 0.00 H new ATOM 0 HB3 GLU A 76 4.042 2.286 -7.468 1.00 0.00 H new ATOM 0 HG2 GLU A 76 6.902 1.809 -7.081 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.064 0.349 -7.569 1.00 0.00 H new ATOM 626 N ASN A 77 5.752 5.005 -6.729 1.00 0.00 N ATOM 627 CA ASN A 77 5.562 6.358 -7.240 1.00 0.00 C ATOM 628 C ASN A 77 4.674 6.360 -8.479 1.00 0.00 C ATOM 629 O ASN A 77 3.764 7.180 -8.603 1.00 0.00 O ATOM 630 CB ASN A 77 6.913 6.996 -7.567 1.00 0.00 C ATOM 631 CG ASN A 77 6.785 8.426 -8.025 1.00 0.00 C ATOM 632 OD1 ASN A 77 5.687 8.976 -8.102 1.00 0.00 O ATOM 633 ND2 ASN A 77 7.918 9.035 -8.331 1.00 0.00 N ATOM 0 H ASN A 77 6.706 4.653 -6.814 1.00 0.00 H new ATOM 0 HA ASN A 77 5.067 6.942 -6.464 1.00 0.00 H new ATOM 0 HB2 ASN A 77 7.552 6.957 -6.685 1.00 0.00 H new ATOM 0 HB3 ASN A 77 7.407 6.413 -8.344 1.00 0.00 H new ATOM 0 HD21 ASN A 77 7.907 10.005 -8.648 1.00 0.00 H new ATOM 0 HD22 ASN A 77 8.804 8.535 -8.250 1.00 0.00 H new ATOM 640 N ARG A 78 4.946 5.440 -9.394 1.00 0.00 N ATOM 641 CA ARG A 78 4.176 5.336 -10.630 1.00 0.00 C ATOM 642 C ARG A 78 2.870 4.578 -10.406 1.00 0.00 C ATOM 643 O ARG A 78 1.929 4.701 -11.191 1.00 0.00 O ATOM 644 CB ARG A 78 5.002 4.639 -11.713 1.00 0.00 C ATOM 645 CG ARG A 78 6.015 5.551 -12.387 1.00 0.00 C ATOM 646 CD ARG A 78 5.802 5.612 -13.892 1.00 0.00 C ATOM 647 NE ARG A 78 7.046 5.875 -14.611 1.00 0.00 N ATOM 648 CZ ARG A 78 8.079 5.035 -14.639 1.00 0.00 C ATOM 649 NH1 ARG A 78 8.019 3.878 -13.992 1.00 0.00 N ATOM 650 NH2 ARG A 78 9.173 5.352 -15.317 1.00 0.00 N ATOM 0 H ARG A 78 5.695 4.753 -9.305 1.00 0.00 H new ATOM 0 HA ARG A 78 3.933 6.347 -10.958 1.00 0.00 H new ATOM 0 HB2 ARG A 78 5.526 3.792 -11.270 1.00 0.00 H new ATOM 0 HB3 ARG A 78 4.328 4.236 -12.469 1.00 0.00 H new ATOM 0 HG2 ARG A 78 5.938 6.554 -11.967 1.00 0.00 H new ATOM 0 HG3 ARG A 78 7.023 5.194 -12.176 1.00 0.00 H new ATOM 0 HD2 ARG A 78 5.377 4.669 -14.236 1.00 0.00 H new ATOM 0 HD3 ARG A 78 5.077 6.392 -14.124 1.00 0.00 H new ATOM 0 HE ARG A 78 7.128 6.754 -15.122 1.00 0.00 H new ATOM 0 HH11 ARG A 78 7.179 3.629 -13.470 1.00 0.00 H new ATOM 0 HH12 ARG A 78 8.813 3.238 -14.017 1.00 0.00 H new ATOM 0 HH21 ARG A 78 9.224 6.239 -15.817 1.00 0.00 H new ATOM 0 HH22 ARG A 78 9.964 4.709 -15.338 1.00 0.00 H new ATOM 664 N CYS A 79 2.816 3.790 -9.336 1.00 0.00 N ATOM 665 CA CYS A 79 1.623 3.012 -9.022 1.00 0.00 C ATOM 666 C CYS A 79 0.827 3.653 -7.889 1.00 0.00 C ATOM 667 O CYS A 79 1.370 3.962 -6.830 1.00 0.00 O ATOM 668 CB CYS A 79 2.008 1.583 -8.639 1.00 0.00 C ATOM 669 SG CYS A 79 0.797 0.333 -9.129 1.00 0.00 S ATOM 0 H CYS A 79 3.583 3.674 -8.674 1.00 0.00 H new ATOM 0 HA CYS A 79 0.995 2.991 -9.913 1.00 0.00 H new ATOM 0 HB2 CYS A 79 2.968 1.342 -9.096 1.00 0.00 H new ATOM 0 HB3 CYS A 79 2.148 1.533 -7.559 1.00 0.00 H new ATOM 0 HG CYS A 79 0.803 -0.639 -8.266 1.00 0.00 H new ATOM 674 N SER A 80 -0.467 3.838 -8.121 1.00 0.00 N ATOM 675 CA SER A 80 -1.350 4.431 -7.123 1.00 0.00 C ATOM 676 C SER A 80 -2.584 3.557 -6.920 1.00 0.00 C ATOM 677 O SER A 80 -3.704 4.056 -6.816 1.00 0.00 O ATOM 678 CB SER A 80 -1.769 5.839 -7.551 1.00 0.00 C ATOM 679 OG SER A 80 -0.775 6.791 -7.214 1.00 0.00 O ATOM 0 H SER A 80 -0.930 3.585 -8.994 1.00 0.00 H new ATOM 0 HA SER A 80 -0.808 4.498 -6.180 1.00 0.00 H new ATOM 0 HB2 SER A 80 -1.946 5.858 -8.626 1.00 0.00 H new ATOM 0 HB3 SER A 80 -2.710 6.104 -7.069 1.00 0.00 H new ATOM 0 HG SER A 80 -1.191 7.670 -7.094 1.00 0.00 H new ATOM 685 N TYR A 81 -2.364 2.247 -6.877 1.00 0.00 N ATOM 686 CA TYR A 81 -3.450 1.290 -6.700 1.00 0.00 C ATOM 687 C TYR A 81 -3.814 1.130 -5.228 1.00 0.00 C ATOM 688 O TYR A 81 -2.960 1.246 -4.348 1.00 0.00 O ATOM 689 CB TYR A 81 -3.053 -0.066 -7.288 1.00 0.00 C ATOM 690 CG TYR A 81 -4.075 -0.634 -8.247 1.00 0.00 C ATOM 691 CD1 TYR A 81 -3.981 -0.397 -9.613 1.00 0.00 C ATOM 692 CD2 TYR A 81 -5.134 -1.406 -7.786 1.00 0.00 C ATOM 693 CE1 TYR A 81 -4.913 -0.913 -10.492 1.00 0.00 C ATOM 694 CE2 TYR A 81 -6.071 -1.926 -8.660 1.00 0.00 C ATOM 695 CZ TYR A 81 -5.956 -1.676 -10.011 1.00 0.00 C ATOM 696 OH TYR A 81 -6.886 -2.193 -10.884 1.00 0.00 O ATOM 0 H TYR A 81 -1.440 1.823 -6.963 1.00 0.00 H new ATOM 0 HA TYR A 81 -4.325 1.673 -7.226 1.00 0.00 H new ATOM 0 HB2 TYR A 81 -2.100 0.037 -7.806 1.00 0.00 H new ATOM 0 HB3 TYR A 81 -2.898 -0.774 -6.474 1.00 0.00 H new ATOM 0 HD1 TYR A 81 -3.166 0.200 -9.994 1.00 0.00 H new ATOM 0 HD2 TYR A 81 -5.227 -1.603 -6.728 1.00 0.00 H new ATOM 0 HE1 TYR A 81 -4.825 -0.720 -11.551 1.00 0.00 H new ATOM 0 HE2 TYR A 81 -6.888 -2.525 -8.286 1.00 0.00 H new ATOM 0 HH TYR A 81 -7.554 -2.707 -10.384 1.00 0.00 H new ATOM 706 N VAL A 82 -5.089 0.854 -4.968 1.00 0.00 N ATOM 707 CA VAL A 82 -5.572 0.667 -3.606 1.00 0.00 C ATOM 708 C VAL A 82 -5.915 -0.796 -3.350 1.00 0.00 C ATOM 709 O VAL A 82 -6.770 -1.369 -4.025 1.00 0.00 O ATOM 710 CB VAL A 82 -6.818 1.529 -3.322 1.00 0.00 C ATOM 711 CG1 VAL A 82 -7.127 1.544 -1.833 1.00 0.00 C ATOM 712 CG2 VAL A 82 -6.624 2.943 -3.847 1.00 0.00 C ATOM 0 H VAL A 82 -5.807 0.755 -5.686 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.768 0.979 -2.939 1.00 0.00 H new ATOM 0 HB VAL A 82 -7.668 1.088 -3.843 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -8.010 2.157 -1.651 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -7.315 0.527 -1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -6.278 1.959 -1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -7.515 3.535 -3.636 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -5.762 3.398 -3.358 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -6.456 2.912 -4.923 1.00 0.00 H new ATOM 722 N GLY A 83 -5.242 -1.397 -2.374 1.00 0.00 N ATOM 723 CA GLY A 83 -5.492 -2.790 -2.054 1.00 0.00 C ATOM 724 C GLY A 83 -5.742 -3.017 -0.576 1.00 0.00 C ATOM 725 O GLY A 83 -5.369 -2.193 0.258 1.00 0.00 O ATOM 0 H GLY A 83 -4.530 -0.945 -1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -6.354 -3.139 -2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -4.638 -3.390 -2.370 1.00 0.00 H new ATOM 729 N CYS A 84 -6.374 -4.140 -0.254 1.00 0.00 N ATOM 730 CA CYS A 84 -6.671 -4.478 1.133 1.00 0.00 C ATOM 731 C CYS A 84 -5.703 -5.537 1.651 1.00 0.00 C ATOM 732 O CYS A 84 -5.368 -6.487 0.941 1.00 0.00 O ATOM 733 CB CYS A 84 -8.113 -4.973 1.264 1.00 0.00 C ATOM 734 SG CYS A 84 -8.553 -6.291 0.108 1.00 0.00 S ATOM 0 H CYS A 84 -6.690 -4.831 -0.934 1.00 0.00 H new ATOM 0 HA CYS A 84 -6.552 -3.578 1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -8.272 -5.330 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -8.789 -4.132 1.112 1.00 0.00 H new ATOM 0 HG CYS A 84 -9.518 -5.887 -0.664 1.00 0.00 H new ATOM 739 N GLY A 85 -5.252 -5.360 2.889 1.00 0.00 N ATOM 740 CA GLY A 85 -4.318 -6.298 3.485 1.00 0.00 C ATOM 741 C GLY A 85 -4.903 -7.686 3.655 1.00 0.00 C ATOM 742 O GLY A 85 -6.038 -7.945 3.255 1.00 0.00 O ATOM 0 H GLY A 85 -5.518 -4.581 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 85 -3.425 -6.359 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 85 -4.003 -5.920 4.458 1.00 0.00 H new ATOM 746 N GLU A 86 -4.121 -8.582 4.252 1.00 0.00 N ATOM 747 CA GLU A 86 -4.557 -9.955 4.477 1.00 0.00 C ATOM 748 C GLU A 86 -5.802 -10.005 5.358 1.00 0.00 C ATOM 749 O GLU A 86 -6.517 -11.007 5.379 1.00 0.00 O ATOM 750 CB GLU A 86 -3.431 -10.768 5.122 1.00 0.00 C ATOM 751 CG GLU A 86 -3.040 -10.276 6.506 1.00 0.00 C ATOM 752 CD GLU A 86 -1.849 -9.337 6.475 1.00 0.00 C ATOM 753 OE1 GLU A 86 -2.029 -8.140 6.782 1.00 0.00 O ATOM 754 OE2 GLU A 86 -0.736 -9.800 6.147 1.00 0.00 O ATOM 0 H GLU A 86 -3.180 -8.380 4.589 1.00 0.00 H new ATOM 0 HA GLU A 86 -4.808 -10.388 3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 86 -3.741 -11.811 5.190 1.00 0.00 H new ATOM 0 HB3 GLU A 86 -2.555 -10.737 4.474 1.00 0.00 H new ATOM 0 HG2 GLU A 86 -3.889 -9.765 6.960 1.00 0.00 H new ATOM 0 HG3 GLU A 86 -2.807 -11.132 7.140 1.00 0.00 H new ATOM 761 N SER A 87 -6.061 -8.922 6.085 1.00 0.00 N ATOM 762 CA SER A 87 -7.223 -8.854 6.963 1.00 0.00 C ATOM 763 C SER A 87 -8.520 -8.972 6.164 1.00 0.00 C ATOM 764 O SER A 87 -9.573 -9.287 6.720 1.00 0.00 O ATOM 765 CB SER A 87 -7.213 -7.544 7.755 1.00 0.00 C ATOM 766 OG SER A 87 -6.982 -7.783 9.133 1.00 0.00 O ATOM 0 H SER A 87 -5.483 -8.082 6.083 1.00 0.00 H new ATOM 0 HA SER A 87 -7.171 -9.692 7.659 1.00 0.00 H new ATOM 0 HB2 SER A 87 -6.439 -6.884 7.362 1.00 0.00 H new ATOM 0 HB3 SER A 87 -8.166 -7.030 7.626 1.00 0.00 H new ATOM 0 HG SER A 87 -6.979 -6.931 9.617 1.00 0.00 H new ATOM 772 N GLN A 88 -8.439 -8.719 4.861 1.00 0.00 N ATOM 773 CA GLN A 88 -9.608 -8.801 3.993 1.00 0.00 C ATOM 774 C GLN A 88 -9.399 -9.831 2.887 1.00 0.00 C ATOM 775 O GLN A 88 -10.023 -10.892 2.889 1.00 0.00 O ATOM 776 CB GLN A 88 -9.910 -7.433 3.381 1.00 0.00 C ATOM 777 CG GLN A 88 -10.480 -6.433 4.374 1.00 0.00 C ATOM 778 CD GLN A 88 -11.829 -6.858 4.921 1.00 0.00 C ATOM 779 OE1 GLN A 88 -12.041 -6.878 6.134 1.00 0.00 O ATOM 780 NE2 GLN A 88 -12.749 -7.200 4.027 1.00 0.00 N ATOM 0 H GLN A 88 -7.577 -8.456 4.384 1.00 0.00 H new ATOM 0 HA GLN A 88 -10.457 -9.117 4.600 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -8.994 -7.026 2.954 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -10.616 -7.560 2.560 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -9.780 -6.308 5.200 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -10.578 -5.461 3.890 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -12.529 -7.168 3.031 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -13.676 -7.494 4.336 1.00 0.00 H new ATOM 789 N VAL A 89 -8.518 -9.512 1.943 1.00 0.00 N ATOM 790 CA VAL A 89 -8.233 -10.415 0.832 1.00 0.00 C ATOM 791 C VAL A 89 -6.748 -10.412 0.468 1.00 0.00 C ATOM 792 O VAL A 89 -6.362 -10.897 -0.595 1.00 0.00 O ATOM 793 CB VAL A 89 -9.051 -10.040 -0.421 1.00 0.00 C ATOM 794 CG1 VAL A 89 -8.996 -11.156 -1.454 1.00 0.00 C ATOM 795 CG2 VAL A 89 -10.492 -9.721 -0.046 1.00 0.00 C ATOM 0 H VAL A 89 -7.991 -8.639 1.925 1.00 0.00 H new ATOM 0 HA VAL A 89 -8.517 -11.413 1.166 1.00 0.00 H new ATOM 0 HB VAL A 89 -8.609 -9.147 -0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -9.579 -10.871 -2.329 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -7.961 -11.329 -1.748 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -9.408 -12.069 -1.025 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -11.052 -9.459 -0.944 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -10.947 -10.593 0.424 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -10.510 -8.883 0.650 1.00 0.00 H new ATOM 805 N ASP A 90 -5.915 -9.866 1.354 1.00 0.00 N ATOM 806 CA ASP A 90 -4.473 -9.808 1.116 1.00 0.00 C ATOM 807 C ASP A 90 -4.166 -9.292 -0.288 1.00 0.00 C ATOM 808 O ASP A 90 -3.143 -9.640 -0.881 1.00 0.00 O ATOM 809 CB ASP A 90 -3.847 -11.191 1.311 1.00 0.00 C ATOM 810 CG ASP A 90 -2.464 -11.121 1.928 1.00 0.00 C ATOM 811 OD1 ASP A 90 -2.081 -10.032 2.407 1.00 0.00 O ATOM 812 OD2 ASP A 90 -1.764 -12.156 1.934 1.00 0.00 O ATOM 0 H ASP A 90 -6.213 -9.459 2.240 1.00 0.00 H new ATOM 0 HA ASP A 90 -4.042 -9.114 1.838 1.00 0.00 H new ATOM 0 HB2 ASP A 90 -4.495 -11.793 1.948 1.00 0.00 H new ATOM 0 HB3 ASP A 90 -3.786 -11.698 0.348 1.00 0.00 H new ATOM 817 N HIS A 91 -5.056 -8.451 -0.809 1.00 0.00 N ATOM 818 CA HIS A 91 -4.882 -7.883 -2.140 1.00 0.00 C ATOM 819 C HIS A 91 -3.538 -7.173 -2.249 1.00 0.00 C ATOM 820 O HIS A 91 -2.894 -7.197 -3.297 1.00 0.00 O ATOM 821 CB HIS A 91 -6.020 -6.910 -2.456 1.00 0.00 C ATOM 822 CG HIS A 91 -7.098 -7.507 -3.306 1.00 0.00 C ATOM 823 ND1 HIS A 91 -8.333 -6.917 -3.416 1.00 0.00 N ATOM 824 CD2 HIS A 91 -7.077 -8.635 -4.058 1.00 0.00 C ATOM 825 CE1 HIS A 91 -9.033 -7.692 -4.226 1.00 0.00 C ATOM 826 NE2 HIS A 91 -8.313 -8.745 -4.641 1.00 0.00 N ATOM 0 H HIS A 91 -5.904 -8.149 -0.329 1.00 0.00 H new ATOM 0 HA HIS A 91 -4.904 -8.696 -2.865 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -6.458 -6.560 -1.521 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -5.610 -6.037 -2.963 1.00 0.00 H new ATOM 0 HD1 HIS A 91 -8.646 -6.057 -2.965 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -6.247 -9.316 -4.175 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -10.055 -7.502 -4.517 1.00 0.00 H new ATOM 834 N SER A 92 -3.118 -6.549 -1.154 1.00 0.00 N ATOM 835 CA SER A 92 -1.845 -5.842 -1.125 1.00 0.00 C ATOM 836 C SER A 92 -0.697 -6.801 -1.429 1.00 0.00 C ATOM 837 O SER A 92 0.263 -6.443 -2.114 1.00 0.00 O ATOM 838 CB SER A 92 -1.631 -5.184 0.239 1.00 0.00 C ATOM 839 OG SER A 92 -2.276 -3.925 0.305 1.00 0.00 O ATOM 0 H SER A 92 -3.639 -6.519 -0.278 1.00 0.00 H new ATOM 0 HA SER A 92 -1.865 -5.065 -1.889 1.00 0.00 H new ATOM 0 HB2 SER A 92 -2.016 -5.835 1.024 1.00 0.00 H new ATOM 0 HB3 SER A 92 -0.564 -5.059 0.423 1.00 0.00 H new ATOM 0 HG SER A 92 -1.808 -3.287 -0.273 1.00 0.00 H new ATOM 845 N THR A 93 -0.810 -8.025 -0.922 1.00 0.00 N ATOM 846 CA THR A 93 0.214 -9.038 -1.145 1.00 0.00 C ATOM 847 C THR A 93 0.193 -9.512 -2.593 1.00 0.00 C ATOM 848 O THR A 93 1.225 -9.540 -3.264 1.00 0.00 O ATOM 849 CB THR A 93 0.005 -10.223 -0.200 1.00 0.00 C ATOM 850 OG1 THR A 93 0.058 -9.801 1.152 1.00 0.00 O ATOM 851 CG2 THR A 93 1.033 -11.321 -0.377 1.00 0.00 C ATOM 0 H THR A 93 -1.598 -8.338 -0.356 1.00 0.00 H new ATOM 0 HA THR A 93 1.187 -8.592 -0.940 1.00 0.00 H new ATOM 0 HB THR A 93 -0.977 -10.623 -0.453 1.00 0.00 H new ATOM 0 HG1 THR A 93 -0.826 -9.483 1.430 1.00 0.00 H new ATOM 0 HG21 THR A 93 0.826 -12.130 0.324 1.00 0.00 H new ATOM 0 HG22 THR A 93 0.985 -11.703 -1.397 1.00 0.00 H new ATOM 0 HG23 THR A 93 2.029 -10.921 -0.186 1.00 0.00 H new ATOM 859 N ILE A 94 -0.992 -9.875 -3.075 1.00 0.00 N ATOM 860 CA ILE A 94 -1.138 -10.336 -4.452 1.00 0.00 C ATOM 861 C ILE A 94 -0.641 -9.273 -5.422 1.00 0.00 C ATOM 862 O ILE A 94 0.173 -9.552 -6.303 1.00 0.00 O ATOM 863 CB ILE A 94 -2.601 -10.683 -4.799 1.00 0.00 C ATOM 864 CG1 ILE A 94 -3.281 -11.398 -3.627 1.00 0.00 C ATOM 865 CG2 ILE A 94 -2.649 -11.542 -6.056 1.00 0.00 C ATOM 866 CD1 ILE A 94 -4.633 -11.987 -3.971 1.00 0.00 C ATOM 0 H ILE A 94 -1.859 -9.859 -2.538 1.00 0.00 H new ATOM 0 HA ILE A 94 -0.539 -11.242 -4.546 1.00 0.00 H new ATOM 0 HB ILE A 94 -3.144 -9.757 -4.988 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -2.628 -12.195 -3.272 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -3.401 -10.693 -2.804 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -3.685 -11.782 -6.293 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -2.204 -10.996 -6.887 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -2.092 -12.464 -5.888 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -5.051 -12.476 -3.091 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -5.304 -11.192 -4.297 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -4.519 -12.717 -4.772 1.00 0.00 H new ATOM 878 N HIS A 95 -1.127 -8.050 -5.243 1.00 0.00 N ATOM 879 CA HIS A 95 -0.721 -6.938 -6.093 1.00 0.00 C ATOM 880 C HIS A 95 0.789 -6.741 -6.013 1.00 0.00 C ATOM 881 O HIS A 95 1.442 -6.446 -7.013 1.00 0.00 O ATOM 882 CB HIS A 95 -1.444 -5.652 -5.676 1.00 0.00 C ATOM 883 CG HIS A 95 -0.952 -4.425 -6.383 1.00 0.00 C ATOM 884 ND1 HIS A 95 -1.673 -3.748 -7.341 1.00 0.00 N ATOM 885 CD2 HIS A 95 0.222 -3.755 -6.254 1.00 0.00 C ATOM 886 CE1 HIS A 95 -0.932 -2.711 -7.756 1.00 0.00 C ATOM 887 NE2 HIS A 95 0.226 -2.670 -7.127 1.00 0.00 N ATOM 0 H HIS A 95 -1.801 -7.804 -4.518 1.00 0.00 H new ATOM 0 HA HIS A 95 -0.993 -7.170 -7.123 1.00 0.00 H new ATOM 0 HB2 HIS A 95 -2.511 -5.767 -5.868 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -1.327 -5.512 -4.601 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -2.605 -3.992 -7.675 1.00 0.00 H new ATOM 0 HD2 HIS A 95 1.024 -4.021 -5.582 1.00 0.00 H new ATOM 0 HE1 HIS A 95 -1.243 -2.001 -8.508 1.00 0.00 H new ATOM 895 N SER A 96 1.335 -6.915 -4.813 1.00 0.00 N ATOM 896 CA SER A 96 2.768 -6.762 -4.598 1.00 0.00 C ATOM 897 C SER A 96 3.553 -7.722 -5.487 1.00 0.00 C ATOM 898 O SER A 96 4.557 -7.349 -6.084 1.00 0.00 O ATOM 899 CB SER A 96 3.113 -7.006 -3.126 1.00 0.00 C ATOM 900 OG SER A 96 4.483 -7.339 -2.967 1.00 0.00 O ATOM 0 H SER A 96 0.806 -7.162 -3.976 1.00 0.00 H new ATOM 0 HA SER A 96 3.046 -5.742 -4.862 1.00 0.00 H new ATOM 0 HB2 SER A 96 2.883 -6.114 -2.543 1.00 0.00 H new ATOM 0 HB3 SER A 96 2.493 -7.812 -2.733 1.00 0.00 H new ATOM 0 HG SER A 96 4.701 -7.381 -2.012 1.00 0.00 H new ATOM 906 N GLN A 97 3.094 -8.963 -5.571 1.00 0.00 N ATOM 907 CA GLN A 97 3.769 -9.959 -6.393 1.00 0.00 C ATOM 908 C GLN A 97 3.587 -9.657 -7.879 1.00 0.00 C ATOM 909 O GLN A 97 4.551 -9.660 -8.647 1.00 0.00 O ATOM 910 CB GLN A 97 3.240 -11.359 -6.074 1.00 0.00 C ATOM 911 CG GLN A 97 3.819 -11.952 -4.799 1.00 0.00 C ATOM 912 CD GLN A 97 3.278 -11.286 -3.550 1.00 0.00 C ATOM 913 OE1 GLN A 97 2.417 -11.835 -2.863 1.00 0.00 O ATOM 914 NE2 GLN A 97 3.779 -10.093 -3.250 1.00 0.00 N ATOM 0 H GLN A 97 2.264 -9.303 -5.085 1.00 0.00 H new ATOM 0 HA GLN A 97 4.834 -9.920 -6.163 1.00 0.00 H new ATOM 0 HB2 GLN A 97 2.154 -11.317 -5.985 1.00 0.00 H new ATOM 0 HB3 GLN A 97 3.466 -12.023 -6.909 1.00 0.00 H new ATOM 0 HG2 GLN A 97 3.595 -13.018 -4.764 1.00 0.00 H new ATOM 0 HG3 GLN A 97 4.904 -11.855 -4.817 1.00 0.00 H new ATOM 0 HE21 GLN A 97 4.492 -9.674 -3.847 1.00 0.00 H new ATOM 0 HE22 GLN A 97 3.451 -9.596 -2.422 1.00 0.00 H new ATOM 923 N GLU A 98 2.344 -9.402 -8.276 1.00 0.00 N ATOM 924 CA GLU A 98 2.023 -9.105 -9.671 1.00 0.00 C ATOM 925 C GLU A 98 2.944 -8.037 -10.259 1.00 0.00 C ATOM 926 O GLU A 98 3.481 -8.206 -11.354 1.00 0.00 O ATOM 927 CB GLU A 98 0.566 -8.654 -9.790 1.00 0.00 C ATOM 928 CG GLU A 98 -0.416 -9.803 -9.946 1.00 0.00 C ATOM 929 CD GLU A 98 -1.835 -9.327 -10.194 1.00 0.00 C ATOM 930 OE1 GLU A 98 -2.326 -8.490 -9.408 1.00 0.00 O ATOM 931 OE2 GLU A 98 -2.454 -9.791 -11.175 1.00 0.00 O ATOM 0 H GLU A 98 1.539 -9.395 -7.650 1.00 0.00 H new ATOM 0 HA GLU A 98 2.174 -10.022 -10.241 1.00 0.00 H new ATOM 0 HB2 GLU A 98 0.300 -8.077 -8.904 1.00 0.00 H new ATOM 0 HB3 GLU A 98 0.470 -7.986 -10.646 1.00 0.00 H new ATOM 0 HG2 GLU A 98 -0.099 -10.437 -10.774 1.00 0.00 H new ATOM 0 HG3 GLU A 98 -0.395 -10.419 -9.047 1.00 0.00 H new ATOM 938 N THR A 99 3.116 -6.933 -9.538 1.00 0.00 N ATOM 939 CA THR A 99 3.965 -5.841 -10.010 1.00 0.00 C ATOM 940 C THR A 99 5.270 -5.756 -9.222 1.00 0.00 C ATOM 941 O THR A 99 5.977 -4.754 -9.296 1.00 0.00 O ATOM 942 CB THR A 99 3.218 -4.511 -9.906 1.00 0.00 C ATOM 943 OG1 THR A 99 2.739 -4.308 -8.589 1.00 0.00 O ATOM 944 CG2 THR A 99 2.035 -4.413 -10.847 1.00 0.00 C ATOM 0 H THR A 99 2.682 -6.770 -8.629 1.00 0.00 H new ATOM 0 HA THR A 99 4.212 -6.046 -11.052 1.00 0.00 H new ATOM 0 HB THR A 99 3.945 -3.748 -10.184 1.00 0.00 H new ATOM 0 HG1 THR A 99 2.619 -3.349 -8.429 1.00 0.00 H new ATOM 0 HG21 THR A 99 1.550 -3.445 -10.722 1.00 0.00 H new ATOM 0 HG22 THR A 99 2.379 -4.516 -11.876 1.00 0.00 H new ATOM 0 HG23 THR A 99 1.324 -5.207 -10.621 1.00 0.00 H new ATOM 952 N LYS A 100 5.587 -6.809 -8.473 1.00 0.00 N ATOM 953 CA LYS A 100 6.810 -6.842 -7.675 1.00 0.00 C ATOM 954 C LYS A 100 6.896 -5.644 -6.723 1.00 0.00 C ATOM 955 O LYS A 100 7.981 -5.283 -6.267 1.00 0.00 O ATOM 956 CB LYS A 100 8.046 -6.907 -8.590 1.00 0.00 C ATOM 957 CG LYS A 100 8.626 -5.552 -8.987 1.00 0.00 C ATOM 958 CD LYS A 100 10.018 -5.348 -8.407 1.00 0.00 C ATOM 959 CE LYS A 100 11.097 -5.585 -9.449 1.00 0.00 C ATOM 960 NZ LYS A 100 11.557 -7.001 -9.462 1.00 0.00 N ATOM 0 H LYS A 100 5.015 -7.650 -8.402 1.00 0.00 H new ATOM 0 HA LYS A 100 6.784 -7.742 -7.061 1.00 0.00 H new ATOM 0 HB2 LYS A 100 8.822 -7.484 -8.087 1.00 0.00 H new ATOM 0 HB3 LYS A 100 7.780 -7.451 -9.496 1.00 0.00 H new ATOM 0 HG2 LYS A 100 8.669 -5.478 -10.074 1.00 0.00 H new ATOM 0 HG3 LYS A 100 7.966 -4.757 -8.640 1.00 0.00 H new ATOM 0 HD2 LYS A 100 10.105 -4.334 -8.016 1.00 0.00 H new ATOM 0 HD3 LYS A 100 10.166 -6.027 -7.568 1.00 0.00 H new ATOM 0 HE2 LYS A 100 10.714 -5.319 -10.434 1.00 0.00 H new ATOM 0 HE3 LYS A 100 11.945 -4.930 -9.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 12.293 -7.120 -10.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 11.946 -7.248 -8.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 10.754 -7.625 -9.679 1.00 0.00 H new ATOM 974 N HIS A 101 5.748 -5.048 -6.414 1.00 0.00 N ATOM 975 CA HIS A 101 5.697 -3.912 -5.501 1.00 0.00 C ATOM 976 C HIS A 101 5.613 -4.407 -4.061 1.00 0.00 C ATOM 977 O HIS A 101 4.531 -4.729 -3.569 1.00 0.00 O ATOM 978 CB HIS A 101 4.489 -3.025 -5.815 1.00 0.00 C ATOM 979 CG HIS A 101 4.518 -2.428 -7.189 1.00 0.00 C ATOM 980 ND1 HIS A 101 3.420 -1.793 -7.717 1.00 0.00 N ATOM 981 CD2 HIS A 101 5.526 -2.396 -8.092 1.00 0.00 C ATOM 982 CE1 HIS A 101 3.782 -1.389 -8.922 1.00 0.00 C ATOM 983 NE2 HIS A 101 5.049 -1.732 -9.194 1.00 0.00 N ATOM 0 H HIS A 101 4.841 -5.333 -6.783 1.00 0.00 H new ATOM 0 HA HIS A 101 6.605 -3.323 -5.628 1.00 0.00 H new ATOM 0 HB2 HIS A 101 3.579 -3.614 -5.704 1.00 0.00 H new ATOM 0 HB3 HIS A 101 4.440 -2.221 -5.081 1.00 0.00 H new ATOM 0 HD1 HIS A 101 2.512 -1.661 -7.271 1.00 0.00 H new ATOM 0 HD2 HIS A 101 6.515 -2.813 -7.969 1.00 0.00 H new ATOM 0 HE1 HIS A 101 3.138 -0.850 -9.602 1.00 0.00 H new ATOM 991 N TYR A 102 6.758 -4.479 -3.392 1.00 0.00 N ATOM 992 CA TYR A 102 6.808 -4.953 -2.012 1.00 0.00 C ATOM 993 C TYR A 102 6.687 -3.801 -1.018 1.00 0.00 C ATOM 994 O TYR A 102 7.244 -3.859 0.078 1.00 0.00 O ATOM 995 CB TYR A 102 8.112 -5.710 -1.763 1.00 0.00 C ATOM 996 CG TYR A 102 8.457 -6.701 -2.850 1.00 0.00 C ATOM 997 CD1 TYR A 102 9.592 -6.532 -3.633 1.00 0.00 C ATOM 998 CD2 TYR A 102 7.651 -7.805 -3.092 1.00 0.00 C ATOM 999 CE1 TYR A 102 9.913 -7.435 -4.627 1.00 0.00 C ATOM 1000 CE2 TYR A 102 7.964 -8.713 -4.084 1.00 0.00 C ATOM 1001 CZ TYR A 102 9.096 -8.525 -4.849 1.00 0.00 C ATOM 1002 OH TYR A 102 9.412 -9.429 -5.838 1.00 0.00 O ATOM 0 H TYR A 102 7.663 -4.216 -3.781 1.00 0.00 H new ATOM 0 HA TYR A 102 5.961 -5.622 -1.862 1.00 0.00 H new ATOM 0 HB2 TYR A 102 8.926 -4.992 -1.667 1.00 0.00 H new ATOM 0 HB3 TYR A 102 8.039 -6.238 -0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 102 10.234 -5.680 -3.461 1.00 0.00 H new ATOM 0 HD2 TYR A 102 6.764 -7.956 -2.494 1.00 0.00 H new ATOM 0 HE1 TYR A 102 10.799 -7.289 -5.228 1.00 0.00 H new ATOM 0 HE2 TYR A 102 7.326 -9.566 -4.260 1.00 0.00 H new ATOM 0 HH TYR A 102 8.735 -10.137 -5.862 1.00 0.00 H new ATOM 1012 N LEU A 103 5.959 -2.758 -1.400 1.00 0.00 N ATOM 1013 CA LEU A 103 5.772 -1.603 -0.532 1.00 0.00 C ATOM 1014 C LEU A 103 4.307 -1.190 -0.484 1.00 0.00 C ATOM 1015 O LEU A 103 3.723 -0.814 -1.501 1.00 0.00 O ATOM 1016 CB LEU A 103 6.629 -0.432 -1.014 1.00 0.00 C ATOM 1017 CG LEU A 103 8.134 -0.605 -0.815 1.00 0.00 C ATOM 1018 CD1 LEU A 103 8.450 -0.938 0.635 1.00 0.00 C ATOM 1019 CD2 LEU A 103 8.676 -1.682 -1.743 1.00 0.00 C ATOM 0 H LEU A 103 5.490 -2.689 -2.303 1.00 0.00 H new ATOM 0 HA LEU A 103 6.085 -1.882 0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 103 6.434 -0.272 -2.075 1.00 0.00 H new ATOM 0 HB3 LEU A 103 6.311 0.470 -0.492 1.00 0.00 H new ATOM 0 HG LEU A 103 8.622 0.338 -1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 103 9.527 -1.057 0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 103 8.100 -0.130 1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 103 7.949 -1.866 0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 103 9.749 -1.791 -1.587 1.00 0.00 H new ATOM 0 HD22 LEU A 103 8.180 -2.629 -1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 103 8.487 -1.399 -2.778 1.00 0.00 H new ATOM 1031 N THR A 104 3.717 -1.260 0.705 1.00 0.00 N ATOM 1032 CA THR A 104 2.318 -0.892 0.882 1.00 0.00 C ATOM 1033 C THR A 104 2.123 -0.090 2.164 1.00 0.00 C ATOM 1034 O THR A 104 2.680 -0.428 3.207 1.00 0.00 O ATOM 1035 CB THR A 104 1.441 -2.145 0.912 1.00 0.00 C ATOM 1036 OG1 THR A 104 0.078 -1.799 1.082 1.00 0.00 O ATOM 1037 CG2 THR A 104 1.813 -3.107 2.019 1.00 0.00 C ATOM 0 H THR A 104 4.185 -1.567 1.558 1.00 0.00 H new ATOM 0 HA THR A 104 2.022 -0.269 0.038 1.00 0.00 H new ATOM 0 HB THR A 104 1.606 -2.637 -0.046 1.00 0.00 H new ATOM 0 HG1 THR A 104 -0.377 -1.824 0.214 1.00 0.00 H new ATOM 0 HG21 THR A 104 1.153 -3.974 1.985 1.00 0.00 H new ATOM 0 HG22 THR A 104 2.845 -3.431 1.888 1.00 0.00 H new ATOM 0 HG23 THR A 104 1.709 -2.610 2.983 1.00 0.00 H new ATOM 1045 N VAL A 105 1.329 0.973 2.080 1.00 0.00 N ATOM 1046 CA VAL A 105 1.065 1.817 3.238 1.00 0.00 C ATOM 1047 C VAL A 105 -0.424 1.856 3.568 1.00 0.00 C ATOM 1048 O VAL A 105 -1.252 2.172 2.714 1.00 0.00 O ATOM 1049 CB VAL A 105 1.572 3.258 3.017 1.00 0.00 C ATOM 1050 CG1 VAL A 105 0.821 3.930 1.876 1.00 0.00 C ATOM 1051 CG2 VAL A 105 1.446 4.070 4.297 1.00 0.00 C ATOM 0 H VAL A 105 0.859 1.269 1.224 1.00 0.00 H new ATOM 0 HA VAL A 105 1.606 1.376 4.075 1.00 0.00 H new ATOM 0 HB VAL A 105 2.626 3.209 2.743 1.00 0.00 H new ATOM 0 HG11 VAL A 105 1.197 4.944 1.740 1.00 0.00 H new ATOM 0 HG12 VAL A 105 0.970 3.362 0.958 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.243 3.966 2.112 1.00 0.00 H new ATOM 0 HG21 VAL A 105 1.808 5.083 4.122 1.00 0.00 H new ATOM 0 HG22 VAL A 105 0.401 4.106 4.604 1.00 0.00 H new ATOM 0 HG23 VAL A 105 2.039 3.603 5.084 1.00 0.00 H new ATOM 1061 N ASN A 106 -0.755 1.539 4.816 1.00 0.00 N ATOM 1062 CA ASN A 106 -2.144 1.544 5.265 1.00 0.00 C ATOM 1063 C ASN A 106 -2.596 2.964 5.580 1.00 0.00 C ATOM 1064 O ASN A 106 -1.985 3.652 6.394 1.00 0.00 O ATOM 1065 CB ASN A 106 -2.322 0.648 6.496 1.00 0.00 C ATOM 1066 CG ASN A 106 -1.192 0.795 7.498 1.00 0.00 C ATOM 1067 OD1 ASN A 106 -1.168 1.735 8.291 1.00 0.00 O ATOM 1068 ND2 ASN A 106 -0.247 -0.138 7.462 1.00 0.00 N ATOM 0 H ASN A 106 -0.081 1.275 5.535 1.00 0.00 H new ATOM 0 HA ASN A 106 -2.762 1.149 4.459 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -3.267 0.890 6.983 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -2.385 -0.392 6.177 1.00 0.00 H new ATOM 0 HD21 ASN A 106 0.540 -0.092 8.110 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -0.308 -0.900 6.787 1.00 0.00 H new ATOM 1075 N LEU A 107 -3.662 3.402 4.921 1.00 0.00 N ATOM 1076 CA LEU A 107 -4.190 4.747 5.123 1.00 0.00 C ATOM 1077 C LEU A 107 -4.886 4.887 6.476 1.00 0.00 C ATOM 1078 O LEU A 107 -5.111 5.999 6.953 1.00 0.00 O ATOM 1079 CB LEU A 107 -5.165 5.102 4.001 1.00 0.00 C ATOM 1080 CG LEU A 107 -4.705 4.699 2.597 1.00 0.00 C ATOM 1081 CD1 LEU A 107 -5.764 3.852 1.908 1.00 0.00 C ATOM 1082 CD2 LEU A 107 -4.382 5.932 1.767 1.00 0.00 C ATOM 0 H LEU A 107 -4.179 2.845 4.241 1.00 0.00 H new ATOM 0 HA LEU A 107 -3.346 5.437 5.108 1.00 0.00 H new ATOM 0 HB2 LEU A 107 -6.122 4.623 4.206 1.00 0.00 H new ATOM 0 HB3 LEU A 107 -5.338 6.178 4.016 1.00 0.00 H new ATOM 0 HG LEU A 107 -3.798 4.101 2.692 1.00 0.00 H new ATOM 0 HD11 LEU A 107 -5.418 3.576 0.912 1.00 0.00 H new ATOM 0 HD12 LEU A 107 -5.945 2.950 2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 107 -6.689 4.422 1.826 1.00 0.00 H new ATOM 0 HD21 LEU A 107 -4.057 5.626 0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 107 -5.271 6.557 1.682 1.00 0.00 H new ATOM 0 HD23 LEU A 107 -3.586 6.498 2.251 1.00 0.00 H new ATOM 1094 N THR A 108 -5.241 3.760 7.085 1.00 0.00 N ATOM 1095 CA THR A 108 -5.927 3.772 8.372 1.00 0.00 C ATOM 1096 C THR A 108 -4.950 3.940 9.535 1.00 0.00 C ATOM 1097 O THR A 108 -5.319 4.451 10.592 1.00 0.00 O ATOM 1098 CB THR A 108 -6.735 2.487 8.549 1.00 0.00 C ATOM 1099 OG1 THR A 108 -7.181 2.003 7.294 1.00 0.00 O ATOM 1100 CG2 THR A 108 -7.951 2.662 9.433 1.00 0.00 C ATOM 0 H THR A 108 -5.065 2.828 6.709 1.00 0.00 H new ATOM 0 HA THR A 108 -6.601 4.629 8.378 1.00 0.00 H new ATOM 0 HB THR A 108 -6.058 1.780 9.029 1.00 0.00 H new ATOM 0 HG1 THR A 108 -6.900 1.070 7.185 1.00 0.00 H new ATOM 0 HG21 THR A 108 -8.480 1.712 9.517 1.00 0.00 H new ATOM 0 HG22 THR A 108 -7.636 2.991 10.423 1.00 0.00 H new ATOM 0 HG23 THR A 108 -8.614 3.409 8.996 1.00 0.00 H new ATOM 1108 N THR A 109 -3.707 3.507 9.343 1.00 0.00 N ATOM 1109 CA THR A 109 -2.694 3.615 10.392 1.00 0.00 C ATOM 1110 C THR A 109 -1.513 4.483 9.952 1.00 0.00 C ATOM 1111 O THR A 109 -0.612 4.761 10.743 1.00 0.00 O ATOM 1112 CB THR A 109 -2.197 2.223 10.798 1.00 0.00 C ATOM 1113 OG1 THR A 109 -2.962 1.210 10.167 1.00 0.00 O ATOM 1114 CG2 THR A 109 -2.261 1.980 12.291 1.00 0.00 C ATOM 0 H THR A 109 -3.377 3.081 8.477 1.00 0.00 H new ATOM 0 HA THR A 109 -3.162 4.096 11.251 1.00 0.00 H new ATOM 0 HB THR A 109 -1.155 2.185 10.480 1.00 0.00 H new ATOM 0 HG1 THR A 109 -2.849 1.272 9.196 1.00 0.00 H new ATOM 0 HG21 THR A 109 -1.895 0.977 12.512 1.00 0.00 H new ATOM 0 HG22 THR A 109 -1.641 2.714 12.806 1.00 0.00 H new ATOM 0 HG23 THR A 109 -3.292 2.073 12.631 1.00 0.00 H new ATOM 1122 N LEU A 110 -1.519 4.905 8.691 1.00 0.00 N ATOM 1123 CA LEU A 110 -0.446 5.737 8.155 1.00 0.00 C ATOM 1124 C LEU A 110 0.911 5.055 8.317 1.00 0.00 C ATOM 1125 O LEU A 110 1.932 5.718 8.500 1.00 0.00 O ATOM 1126 CB LEU A 110 -0.432 7.099 8.850 1.00 0.00 C ATOM 1127 CG LEU A 110 -1.345 8.156 8.224 1.00 0.00 C ATOM 1128 CD1 LEU A 110 -1.379 9.409 9.085 1.00 0.00 C ATOM 1129 CD2 LEU A 110 -0.887 8.488 6.810 1.00 0.00 C ATOM 0 H LEU A 110 -2.255 4.684 8.021 1.00 0.00 H new ATOM 0 HA LEU A 110 -0.632 5.881 7.091 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -0.722 6.961 9.892 1.00 0.00 H new ATOM 0 HB3 LEU A 110 0.590 7.478 8.851 1.00 0.00 H new ATOM 0 HG LEU A 110 -2.355 7.750 8.170 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -2.033 10.149 8.624 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -1.756 9.159 10.077 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -0.372 9.818 9.172 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -1.548 9.241 6.381 1.00 0.00 H new ATOM 0 HD22 LEU A 110 0.132 8.874 6.839 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -0.917 7.587 6.197 1.00 0.00 H new ATOM 1141 N ARG A 111 0.914 3.728 8.247 1.00 0.00 N ATOM 1142 CA ARG A 111 2.146 2.956 8.386 1.00 0.00 C ATOM 1143 C ARG A 111 2.494 2.241 7.084 1.00 0.00 C ATOM 1144 O ARG A 111 1.609 1.835 6.331 1.00 0.00 O ATOM 1145 CB ARG A 111 2.008 1.937 9.518 1.00 0.00 C ATOM 1146 CG ARG A 111 1.870 2.569 10.894 1.00 0.00 C ATOM 1147 CD ARG A 111 1.275 1.597 11.899 1.00 0.00 C ATOM 1148 NE ARG A 111 1.975 1.634 13.180 1.00 0.00 N ATOM 1149 CZ ARG A 111 1.647 0.880 14.227 1.00 0.00 C ATOM 1150 NH1 ARG A 111 0.630 0.030 14.149 1.00 0.00 N ATOM 1151 NH2 ARG A 111 2.338 0.976 15.355 1.00 0.00 N ATOM 0 H ARG A 111 0.078 3.164 8.095 1.00 0.00 H new ATOM 0 HA ARG A 111 2.953 3.649 8.624 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.137 1.310 9.327 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.879 1.282 9.514 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.848 2.900 11.243 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.239 3.455 10.826 1.00 0.00 H new ATOM 0 HD2 ARG A 111 0.223 1.836 12.054 1.00 0.00 H new ATOM 0 HD3 ARG A 111 1.316 0.586 11.493 1.00 0.00 H new ATOM 0 HE ARG A 111 2.762 2.276 13.278 1.00 0.00 H new ATOM 0 HH11 ARG A 111 0.096 -0.048 13.284 1.00 0.00 H new ATOM 0 HH12 ARG A 111 0.383 -0.545 14.954 1.00 0.00 H new ATOM 0 HH21 ARG A 111 3.120 1.627 15.420 1.00 0.00 H new ATOM 0 HH22 ARG A 111 2.087 0.399 16.157 1.00 0.00 H new ATOM 1165 N VAL A 112 3.790 2.088 6.826 1.00 0.00 N ATOM 1166 CA VAL A 112 4.257 1.418 5.617 1.00 0.00 C ATOM 1167 C VAL A 112 4.772 0.017 5.934 1.00 0.00 C ATOM 1168 O VAL A 112 5.267 -0.238 7.031 1.00 0.00 O ATOM 1169 CB VAL A 112 5.375 2.220 4.924 1.00 0.00 C ATOM 1170 CG1 VAL A 112 5.692 1.625 3.561 1.00 0.00 C ATOM 1171 CG2 VAL A 112 4.981 3.684 4.796 1.00 0.00 C ATOM 0 H VAL A 112 4.535 2.419 7.439 1.00 0.00 H new ATOM 0 HA VAL A 112 3.403 1.347 4.943 1.00 0.00 H new ATOM 0 HB VAL A 112 6.274 2.162 5.538 1.00 0.00 H new ATOM 0 HG11 VAL A 112 6.484 2.204 3.086 1.00 0.00 H new ATOM 0 HG12 VAL A 112 6.020 0.593 3.682 1.00 0.00 H new ATOM 0 HG13 VAL A 112 4.799 1.651 2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 112 5.783 4.235 4.304 1.00 0.00 H new ATOM 0 HG22 VAL A 112 4.069 3.765 4.204 1.00 0.00 H new ATOM 0 HG23 VAL A 112 4.808 4.102 5.788 1.00 0.00 H new ATOM 1181 N TRP A 113 4.647 -0.891 4.970 1.00 0.00 N ATOM 1182 CA TRP A 113 5.094 -2.266 5.156 1.00 0.00 C ATOM 1183 C TRP A 113 5.944 -2.741 3.979 1.00 0.00 C ATOM 1184 O TRP A 113 5.672 -2.406 2.824 1.00 0.00 O ATOM 1185 CB TRP A 113 3.888 -3.193 5.332 1.00 0.00 C ATOM 1186 CG TRP A 113 4.265 -4.628 5.545 1.00 0.00 C ATOM 1187 CD1 TRP A 113 4.407 -5.589 4.586 1.00 0.00 C ATOM 1188 CD2 TRP A 113 4.543 -5.265 6.797 1.00 0.00 C ATOM 1189 NE1 TRP A 113 4.757 -6.785 5.165 1.00 0.00 N ATOM 1190 CE2 TRP A 113 4.848 -6.611 6.521 1.00 0.00 C ATOM 1191 CE3 TRP A 113 4.566 -4.826 8.124 1.00 0.00 C ATOM 1192 CZ2 TRP A 113 5.170 -7.522 7.524 1.00 0.00 C ATOM 1193 CZ3 TRP A 113 4.887 -5.731 9.119 1.00 0.00 C ATOM 1194 CH2 TRP A 113 5.185 -7.065 8.814 1.00 0.00 C ATOM 0 H TRP A 113 4.241 -0.699 4.054 1.00 0.00 H new ATOM 0 HA TRP A 113 5.711 -2.297 6.054 1.00 0.00 H new ATOM 0 HB2 TRP A 113 3.297 -2.851 6.182 1.00 0.00 H new ATOM 0 HB3 TRP A 113 3.251 -3.120 4.450 1.00 0.00 H new ATOM 0 HD1 TRP A 113 4.265 -5.432 3.527 1.00 0.00 H new ATOM 0 HE1 TRP A 113 4.922 -7.660 4.667 1.00 0.00 H new ATOM 0 HE3 TRP A 113 4.337 -3.799 8.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 113 5.400 -8.552 7.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 113 4.908 -5.404 10.148 1.00 0.00 H new ATOM 0 HH2 TRP A 113 5.432 -7.748 9.614 1.00 0.00 H new ATOM 1205 N CYS A 114 6.971 -3.530 4.290 1.00 0.00 N ATOM 1206 CA CYS A 114 7.870 -4.070 3.276 1.00 0.00 C ATOM 1207 C CYS A 114 7.750 -5.592 3.212 1.00 0.00 C ATOM 1208 O CYS A 114 8.118 -6.293 4.158 1.00 0.00 O ATOM 1209 CB CYS A 114 9.314 -3.675 3.586 1.00 0.00 C ATOM 1210 SG CYS A 114 10.467 -3.974 2.227 1.00 0.00 S ATOM 0 H CYS A 114 7.201 -3.810 5.244 1.00 0.00 H new ATOM 0 HA CYS A 114 7.588 -3.655 2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 114 9.342 -2.617 3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 114 9.651 -4.228 4.463 1.00 0.00 H new ATOM 0 HG CYS A 114 11.414 -3.084 2.258 1.00 0.00 H new ATOM 1215 N TYR A 115 7.224 -6.094 2.097 1.00 0.00 N ATOM 1216 CA TYR A 115 7.044 -7.532 1.912 1.00 0.00 C ATOM 1217 C TYR A 115 8.381 -8.252 1.757 1.00 0.00 C ATOM 1218 O TYR A 115 8.581 -9.330 2.317 1.00 0.00 O ATOM 1219 CB TYR A 115 6.166 -7.805 0.688 1.00 0.00 C ATOM 1220 CG TYR A 115 4.691 -7.581 0.936 1.00 0.00 C ATOM 1221 CD1 TYR A 115 3.956 -6.721 0.130 1.00 0.00 C ATOM 1222 CD2 TYR A 115 4.035 -8.229 1.974 1.00 0.00 C ATOM 1223 CE1 TYR A 115 2.608 -6.513 0.352 1.00 0.00 C ATOM 1224 CE2 TYR A 115 2.687 -8.027 2.202 1.00 0.00 C ATOM 1225 CZ TYR A 115 1.978 -7.168 1.389 1.00 0.00 C ATOM 1226 OH TYR A 115 0.636 -6.965 1.613 1.00 0.00 O ATOM 0 H TYR A 115 6.915 -5.526 1.308 1.00 0.00 H new ATOM 0 HA TYR A 115 6.553 -7.918 2.805 1.00 0.00 H new ATOM 0 HB2 TYR A 115 6.489 -7.162 -0.131 1.00 0.00 H new ATOM 0 HB3 TYR A 115 6.319 -8.835 0.365 1.00 0.00 H new ATOM 0 HD1 TYR A 115 4.446 -6.207 -0.683 1.00 0.00 H new ATOM 0 HD2 TYR A 115 4.587 -8.902 2.614 1.00 0.00 H new ATOM 0 HE1 TYR A 115 2.051 -5.841 -0.284 1.00 0.00 H new ATOM 0 HE2 TYR A 115 2.191 -8.540 3.013 1.00 0.00 H new ATOM 0 HH TYR A 115 0.156 -7.814 1.516 1.00 0.00 H new ATOM 1236 N ALA A 116 9.292 -7.658 0.993 1.00 0.00 N ATOM 1237 CA ALA A 116 10.604 -8.254 0.767 1.00 0.00 C ATOM 1238 C ALA A 116 11.352 -8.434 2.080 1.00 0.00 C ATOM 1239 O ALA A 116 11.816 -9.527 2.399 1.00 0.00 O ATOM 1240 CB ALA A 116 11.414 -7.400 -0.196 1.00 0.00 C ATOM 0 H ALA A 116 9.146 -6.766 0.521 1.00 0.00 H new ATOM 0 HA ALA A 116 10.460 -9.239 0.323 1.00 0.00 H new ATOM 0 HB1 ALA A 116 12.391 -7.857 -0.355 1.00 0.00 H new ATOM 0 HB2 ALA A 116 10.888 -7.327 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.545 -6.403 0.224 1.00 0.00 H new ATOM 1246 N CYS A 117 11.454 -7.353 2.843 1.00 0.00 N ATOM 1247 CA CYS A 117 12.132 -7.389 4.130 1.00 0.00 C ATOM 1248 C CYS A 117 11.327 -8.214 5.127 1.00 0.00 C ATOM 1249 O CYS A 117 11.885 -8.833 6.033 1.00 0.00 O ATOM 1250 CB CYS A 117 12.334 -5.970 4.665 1.00 0.00 C ATOM 1251 SG CYS A 117 13.813 -5.146 4.030 1.00 0.00 S ATOM 0 H CYS A 117 11.075 -6.440 2.591 1.00 0.00 H new ATOM 0 HA CYS A 117 13.108 -7.854 3.995 1.00 0.00 H new ATOM 0 HB2 CYS A 117 11.460 -5.370 4.412 1.00 0.00 H new ATOM 0 HB3 CYS A 117 12.391 -6.008 5.753 1.00 0.00 H new ATOM 0 HG CYS A 117 13.473 -4.042 3.435 1.00 0.00 H new ATOM 1256 N SER A 118 10.007 -8.214 4.950 1.00 0.00 N ATOM 1257 CA SER A 118 9.109 -8.957 5.827 1.00 0.00 C ATOM 1258 C SER A 118 8.956 -8.249 7.167 1.00 0.00 C ATOM 1259 O SER A 118 9.180 -8.840 8.224 1.00 0.00 O ATOM 1260 CB SER A 118 9.621 -10.386 6.040 1.00 0.00 C ATOM 1261 OG SER A 118 10.192 -10.905 4.853 1.00 0.00 O ATOM 0 H SER A 118 9.535 -7.704 4.203 1.00 0.00 H new ATOM 0 HA SER A 118 8.132 -9.005 5.347 1.00 0.00 H new ATOM 0 HB2 SER A 118 10.363 -10.394 6.838 1.00 0.00 H new ATOM 0 HB3 SER A 118 8.799 -11.026 6.362 1.00 0.00 H new ATOM 0 HG SER A 118 10.512 -11.817 5.016 1.00 0.00 H new ATOM 1267 N LYS A 119 8.573 -6.977 7.117 1.00 0.00 N ATOM 1268 CA LYS A 119 8.391 -6.191 8.332 1.00 0.00 C ATOM 1269 C LYS A 119 7.865 -4.796 8.013 1.00 0.00 C ATOM 1270 O LYS A 119 7.631 -4.457 6.853 1.00 0.00 O ATOM 1271 CB LYS A 119 9.713 -6.086 9.097 1.00 0.00 C ATOM 1272 CG LYS A 119 10.909 -5.773 8.212 1.00 0.00 C ATOM 1273 CD LYS A 119 11.025 -4.282 7.931 1.00 0.00 C ATOM 1274 CE LYS A 119 12.227 -3.672 8.634 1.00 0.00 C ATOM 1275 NZ LYS A 119 11.888 -3.196 10.004 1.00 0.00 N ATOM 0 H LYS A 119 8.383 -6.470 6.252 1.00 0.00 H new ATOM 0 HA LYS A 119 7.654 -6.700 8.953 1.00 0.00 H new ATOM 0 HB2 LYS A 119 9.622 -5.310 9.857 1.00 0.00 H new ATOM 0 HB3 LYS A 119 9.895 -7.025 9.620 1.00 0.00 H new ATOM 0 HG2 LYS A 119 11.821 -6.125 8.695 1.00 0.00 H new ATOM 0 HG3 LYS A 119 10.817 -6.315 7.271 1.00 0.00 H new ATOM 0 HD2 LYS A 119 11.110 -4.119 6.857 1.00 0.00 H new ATOM 0 HD3 LYS A 119 10.116 -3.778 8.259 1.00 0.00 H new ATOM 0 HE2 LYS A 119 13.026 -4.411 8.694 1.00 0.00 H new ATOM 0 HE3 LYS A 119 12.608 -2.838 8.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 12.658 -2.597 10.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 11.007 -2.645 9.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 11.762 -4.014 10.634 1.00 0.00 H new ATOM 1289 N GLU A 120 7.680 -3.992 9.056 1.00 0.00 N ATOM 1290 CA GLU A 120 7.181 -2.631 8.896 1.00 0.00 C ATOM 1291 C GLU A 120 8.329 -1.656 8.652 1.00 0.00 C ATOM 1292 O GLU A 120 9.436 -1.845 9.158 1.00 0.00 O ATOM 1293 CB GLU A 120 6.393 -2.211 10.140 1.00 0.00 C ATOM 1294 CG GLU A 120 5.090 -1.494 9.824 1.00 0.00 C ATOM 1295 CD GLU A 120 5.128 -0.024 10.189 1.00 0.00 C ATOM 1296 OE1 GLU A 120 5.056 0.819 9.269 1.00 0.00 O ATOM 1297 OE2 GLU A 120 5.231 0.286 11.394 1.00 0.00 O ATOM 0 H GLU A 120 7.869 -4.260 10.022 1.00 0.00 H new ATOM 0 HA GLU A 120 6.521 -2.608 8.029 1.00 0.00 H new ATOM 0 HB2 GLU A 120 6.175 -3.096 10.737 1.00 0.00 H new ATOM 0 HB3 GLU A 120 7.017 -1.560 10.752 1.00 0.00 H new ATOM 0 HG2 GLU A 120 4.873 -1.595 8.760 1.00 0.00 H new ATOM 0 HG3 GLU A 120 4.275 -1.977 10.362 1.00 0.00 H new ATOM 1304 N VAL A 121 8.060 -0.614 7.873 1.00 0.00 N ATOM 1305 CA VAL A 121 9.072 0.389 7.563 1.00 0.00 C ATOM 1306 C VAL A 121 8.472 1.791 7.553 1.00 0.00 C ATOM 1307 O VAL A 121 7.253 1.955 7.528 1.00 0.00 O ATOM 1308 CB VAL A 121 9.734 0.118 6.199 1.00 0.00 C ATOM 1309 CG1 VAL A 121 10.638 -1.104 6.276 1.00 0.00 C ATOM 1310 CG2 VAL A 121 8.678 -0.058 5.118 1.00 0.00 C ATOM 0 H VAL A 121 7.150 -0.442 7.445 1.00 0.00 H new ATOM 0 HA VAL A 121 9.829 0.325 8.345 1.00 0.00 H new ATOM 0 HB VAL A 121 10.349 0.979 5.937 1.00 0.00 H new ATOM 0 HG11 VAL A 121 11.097 -1.279 5.303 1.00 0.00 H new ATOM 0 HG12 VAL A 121 11.417 -0.934 7.019 1.00 0.00 H new ATOM 0 HG13 VAL A 121 10.049 -1.975 6.561 1.00 0.00 H new ATOM 0 HG21 VAL A 121 9.165 -0.249 4.161 1.00 0.00 H new ATOM 0 HG22 VAL A 121 8.034 -0.900 5.372 1.00 0.00 H new ATOM 0 HG23 VAL A 121 8.077 0.849 5.045 1.00 0.00 H new ATOM 1320 N PHE A 122 9.338 2.799 7.574 1.00 0.00 N ATOM 1321 CA PHE A 122 8.895 4.189 7.568 1.00 0.00 C ATOM 1322 C PHE A 122 9.505 4.949 6.394 1.00 0.00 C ATOM 1323 O PHE A 122 10.612 4.643 5.952 1.00 0.00 O ATOM 1324 CB PHE A 122 9.271 4.871 8.884 1.00 0.00 C ATOM 1325 CG PHE A 122 10.692 4.626 9.303 1.00 0.00 C ATOM 1326 CD1 PHE A 122 11.695 5.516 8.954 1.00 0.00 C ATOM 1327 CD2 PHE A 122 11.024 3.506 10.049 1.00 0.00 C ATOM 1328 CE1 PHE A 122 13.003 5.293 9.340 1.00 0.00 C ATOM 1329 CE2 PHE A 122 12.331 3.278 10.437 1.00 0.00 C ATOM 1330 CZ PHE A 122 13.322 4.173 10.082 1.00 0.00 C ATOM 0 H PHE A 122 10.351 2.679 7.595 1.00 0.00 H new ATOM 0 HA PHE A 122 7.810 4.199 7.459 1.00 0.00 H new ATOM 0 HB2 PHE A 122 9.110 5.945 8.786 1.00 0.00 H new ATOM 0 HB3 PHE A 122 8.603 4.519 9.670 1.00 0.00 H new ATOM 0 HD1 PHE A 122 11.452 6.394 8.374 1.00 0.00 H new ATOM 0 HD2 PHE A 122 10.253 2.804 10.330 1.00 0.00 H new ATOM 0 HE1 PHE A 122 13.775 5.994 9.061 1.00 0.00 H new ATOM 0 HE2 PHE A 122 12.577 2.401 11.017 1.00 0.00 H new ATOM 0 HZ PHE A 122 14.344 3.997 10.384 1.00 0.00 H new