USER MOD reduce.3.24.130724 H: found=0, std=0, add=601, rem=0, adj=30 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 75:sc= 0.87 USER MOD Set 1.2: A 41 HIS : no HD1:sc= -4.55! C(o=-2.8!,f=-12!) USER MOD Set 1.3: A 114 CYS SG : rot 150:sc= 0.799 USER MOD Set 1.4: A 117 CYS SG : rot 124:sc= 0.0578 USER MOD Set 2.1: A 106 ASN : amide:sc= -1.88 K(o=-1.6,f=-12!) USER MOD Set 2.2: A 109 THR OG1 : rot 71:sc= 0.274 USER MOD Set 3.1: A 74 CYS SG : rot 90:sc= -0.952 USER MOD Set 3.2: A 79 CYS SG : rot -152:sc= -0.127 USER MOD Set 3.3: A 95 HIS : no HE2:sc= -1.32 X(o=-3.5,f=-3.9) USER MOD Set 3.4: A 99 THR OG1 : rot -73:sc= 1.12 USER MOD Set 3.5: A 101 HIS : no HE2:sc= -2.25! K(o=-3.5!,f=-6.2) USER MOD Set 4.1: A 96 SER OG : rot 36:sc= -0.51! USER MOD Set 4.2: A 97 GLN : amide:sc= -4.76! C(o=-5.3!,f=-6.8!) USER MOD Set 5.1: A 93 THR OG1 : rot -58:sc= -0.31 USER MOD Set 5.2: A 115 TYR OH : rot 30:sc= 0.178 USER MOD Set 6.1: A 56 LYS NZ :NH3+ -127:sc= -1.6 (180deg=-2.63!) USER MOD Set 6.2: A 80 SER OG : rot -170:sc= 0.0966 USER MOD Set 7.1: A 61 CYS SG : rot 137:sc= 0.195 USER MOD Set 7.2: A 64 CYS SG : rot -44:sc= 1.08 USER MOD Set 7.3: A 84 CYS SG : rot -123:sc= -0.963 USER MOD Set 7.4: A 91 HIS : no HE2:sc= -0.842 X(o=-0.53,f=-0.7) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= -0.0735 K(o=-0.074,f=-0.86) USER MOD Single : A 57 SER OG : rot -20:sc= 0.857 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= -2.22 K(o=-2.2,f=-7.4!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 ASN : amide:sc= -0.408 K(o=-0.41,f=-1.1) USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc=-0.00339 USER MOD Single : A 88 GLN : amide:sc= -0.489 X(o=-0.49,f=0) USER MOD Single : A 92 SER OG : rot 150:sc= -0.164 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 102 TYR OH : rot 180:sc= -0.288 USER MOD Single : A 104 THR OG1 : rot -159:sc= -1.07 USER MOD Single : A 108 THR OG1 : rot -119:sc= 0.436 USER MOD Single : A 118 SER OG : rot 180:sc= -0.0931 USER MOD Single : A 119 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.145) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 39 16.184 0.556 3.874 1.00 0.00 N ATOM 60 CA CYS A 39 15.748 -0.538 3.013 1.00 0.00 C ATOM 61 C CYS A 39 15.754 -0.102 1.542 1.00 0.00 C ATOM 62 O CYS A 39 15.266 0.977 1.203 1.00 0.00 O ATOM 63 CB CYS A 39 14.354 -1.018 3.445 1.00 0.00 C ATOM 64 SG CYS A 39 13.319 -1.665 2.110 1.00 0.00 S ATOM 0 HA CYS A 39 16.445 -1.370 3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.472 -1.794 4.201 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.831 -0.187 3.919 1.00 0.00 H new ATOM 0 HG CYS A 39 13.741 -2.846 1.767 1.00 0.00 H new ATOM 69 N PRO A 40 16.313 -0.941 0.649 1.00 0.00 N ATOM 70 CA PRO A 40 16.389 -0.638 -0.786 1.00 0.00 C ATOM 71 C PRO A 40 15.030 -0.680 -1.481 1.00 0.00 C ATOM 72 O PRO A 40 14.722 0.177 -2.310 1.00 0.00 O ATOM 73 CB PRO A 40 17.297 -1.742 -1.334 1.00 0.00 C ATOM 74 CG PRO A 40 17.130 -2.874 -0.382 1.00 0.00 C ATOM 75 CD PRO A 40 16.921 -2.248 0.968 1.00 0.00 C ATOM 0 HA PRO A 40 16.758 0.373 -0.960 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.007 -2.028 -2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.335 -1.414 -1.381 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.279 -3.496 -0.660 1.00 0.00 H new ATOM 0 HG3 PRO A 40 18.010 -3.518 -0.382 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.266 -2.854 1.595 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.861 -2.133 1.507 1.00 0.00 H new ATOM 83 N HIS A 41 14.225 -1.684 -1.148 1.00 0.00 N ATOM 84 CA HIS A 41 12.904 -1.841 -1.751 1.00 0.00 C ATOM 85 C HIS A 41 12.122 -0.527 -1.728 1.00 0.00 C ATOM 86 O HIS A 41 11.669 -0.046 -2.766 1.00 0.00 O ATOM 87 CB HIS A 41 12.126 -2.936 -1.020 1.00 0.00 C ATOM 88 CG HIS A 41 12.929 -4.176 -0.763 1.00 0.00 C ATOM 89 ND1 HIS A 41 13.422 -4.467 0.487 1.00 0.00 N ATOM 90 CD2 HIS A 41 13.297 -5.157 -1.623 1.00 0.00 C ATOM 91 CE1 HIS A 41 14.072 -5.610 0.363 1.00 0.00 C ATOM 92 NE2 HIS A 41 14.025 -6.066 -0.898 1.00 0.00 N ATOM 0 H HIS A 41 14.464 -2.402 -0.464 1.00 0.00 H new ATOM 0 HA HIS A 41 13.037 -2.130 -2.794 1.00 0.00 H new ATOM 0 HB2 HIS A 41 11.768 -2.542 -0.069 1.00 0.00 H new ATOM 0 HB3 HIS A 41 11.246 -3.199 -1.608 1.00 0.00 H new ATOM 0 HD2 HIS A 41 13.062 -5.212 -2.676 1.00 0.00 H new ATOM 0 HE1 HIS A 41 14.577 -6.114 1.174 1.00 0.00 H new ATOM 0 HE2 HIS A 41 14.449 -6.924 -1.250 1.00 0.00 H new ATOM 100 N LEU A 42 11.971 0.050 -0.539 1.00 0.00 N ATOM 101 CA LEU A 42 11.251 1.307 -0.380 1.00 0.00 C ATOM 102 C LEU A 42 12.096 2.486 -0.857 1.00 0.00 C ATOM 103 O LEU A 42 11.574 3.445 -1.424 1.00 0.00 O ATOM 104 CB LEU A 42 10.856 1.512 1.084 1.00 0.00 C ATOM 105 CG LEU A 42 12.026 1.556 2.070 1.00 0.00 C ATOM 106 CD1 LEU A 42 12.517 2.984 2.250 1.00 0.00 C ATOM 107 CD2 LEU A 42 11.617 0.959 3.408 1.00 0.00 C ATOM 0 H LEU A 42 12.340 -0.336 0.330 1.00 0.00 H new ATOM 0 HA LEU A 42 10.350 1.257 -0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.296 2.443 1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.182 0.708 1.379 1.00 0.00 H new ATOM 0 HG LEU A 42 12.843 0.960 1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 42 13.349 2.997 2.954 1.00 0.00 H new ATOM 0 HD12 LEU A 42 12.849 3.379 1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 42 11.706 3.602 2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 42 12.461 0.998 4.097 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.784 1.528 3.821 1.00 0.00 H new ATOM 0 HD23 LEU A 42 11.313 -0.078 3.266 1.00 0.00 H new ATOM 119 N ASP A 43 13.402 2.408 -0.623 1.00 0.00 N ATOM 120 CA ASP A 43 14.317 3.472 -1.027 1.00 0.00 C ATOM 121 C ASP A 43 14.196 3.779 -2.519 1.00 0.00 C ATOM 122 O ASP A 43 14.566 4.865 -2.967 1.00 0.00 O ATOM 123 CB ASP A 43 15.759 3.083 -0.693 1.00 0.00 C ATOM 124 CG ASP A 43 16.198 3.589 0.668 1.00 0.00 C ATOM 125 OD1 ASP A 43 15.351 4.148 1.396 1.00 0.00 O ATOM 126 OD2 ASP A 43 17.389 3.424 1.005 1.00 0.00 O ATOM 0 H ASP A 43 13.851 1.620 -0.156 1.00 0.00 H new ATOM 0 HA ASP A 43 14.045 4.371 -0.473 1.00 0.00 H new ATOM 0 HB2 ASP A 43 15.855 1.998 -0.721 1.00 0.00 H new ATOM 0 HB3 ASP A 43 16.426 3.482 -1.458 1.00 0.00 H new ATOM 131 N SER A 44 13.685 2.821 -3.286 1.00 0.00 N ATOM 132 CA SER A 44 13.529 2.999 -4.726 1.00 0.00 C ATOM 133 C SER A 44 12.240 3.744 -5.058 1.00 0.00 C ATOM 134 O SER A 44 12.228 4.629 -5.913 1.00 0.00 O ATOM 135 CB SER A 44 13.541 1.642 -5.431 1.00 0.00 C ATOM 136 OG SER A 44 14.177 1.729 -6.695 1.00 0.00 O ATOM 0 H SER A 44 13.372 1.915 -2.936 1.00 0.00 H new ATOM 0 HA SER A 44 14.368 3.598 -5.080 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.058 0.911 -4.810 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.519 1.286 -5.559 1.00 0.00 H new ATOM 0 HG SER A 44 14.173 0.848 -7.124 1.00 0.00 H new ATOM 142 N VAL A 45 11.156 3.378 -4.383 1.00 0.00 N ATOM 143 CA VAL A 45 9.864 4.012 -4.617 1.00 0.00 C ATOM 144 C VAL A 45 9.870 5.470 -4.168 1.00 0.00 C ATOM 145 O VAL A 45 10.897 5.993 -3.736 1.00 0.00 O ATOM 146 CB VAL A 45 8.726 3.259 -3.896 1.00 0.00 C ATOM 147 CG1 VAL A 45 8.693 1.802 -4.331 1.00 0.00 C ATOM 148 CG2 VAL A 45 8.870 3.368 -2.383 1.00 0.00 C ATOM 0 H VAL A 45 11.146 2.647 -3.671 1.00 0.00 H new ATOM 0 HA VAL A 45 9.686 3.974 -5.692 1.00 0.00 H new ATOM 0 HB VAL A 45 7.781 3.724 -4.176 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.885 1.286 -3.813 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.528 1.747 -5.407 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.643 1.327 -4.085 1.00 0.00 H new ATOM 0 HG21 VAL A 45 8.055 2.829 -1.900 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.823 2.937 -2.076 1.00 0.00 H new ATOM 0 HG23 VAL A 45 8.835 4.417 -2.089 1.00 0.00 H new ATOM 158 N GLY A 46 8.714 6.120 -4.272 1.00 0.00 N ATOM 159 CA GLY A 46 8.606 7.512 -3.872 1.00 0.00 C ATOM 160 C GLY A 46 7.513 7.735 -2.845 1.00 0.00 C ATOM 161 O GLY A 46 7.379 6.964 -1.894 1.00 0.00 O ATOM 0 H GLY A 46 7.851 5.708 -4.626 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.560 7.844 -3.462 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.406 8.125 -4.751 1.00 0.00 H new ATOM 165 N GLU A 47 6.729 8.791 -3.037 1.00 0.00 N ATOM 166 CA GLU A 47 5.643 9.112 -2.118 1.00 0.00 C ATOM 167 C GLU A 47 4.412 9.601 -2.876 1.00 0.00 C ATOM 168 O GLU A 47 4.521 10.121 -3.986 1.00 0.00 O ATOM 169 CB GLU A 47 6.092 10.174 -1.113 1.00 0.00 C ATOM 170 CG GLU A 47 5.322 10.138 0.197 1.00 0.00 C ATOM 171 CD GLU A 47 5.529 11.388 1.029 1.00 0.00 C ATOM 172 OE1 GLU A 47 6.041 11.269 2.163 1.00 0.00 O ATOM 173 OE2 GLU A 47 5.180 12.486 0.548 1.00 0.00 O ATOM 0 H GLU A 47 6.825 9.438 -3.820 1.00 0.00 H new ATOM 0 HA GLU A 47 5.378 8.202 -1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.153 10.039 -0.904 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.979 11.160 -1.564 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.259 10.018 -0.014 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.633 9.267 0.773 1.00 0.00 H new ATOM 180 N ILE A 48 3.243 9.432 -2.267 1.00 0.00 N ATOM 181 CA ILE A 48 1.991 9.857 -2.881 1.00 0.00 C ATOM 182 C ILE A 48 1.460 11.126 -2.224 1.00 0.00 C ATOM 183 O ILE A 48 1.698 11.370 -1.041 1.00 0.00 O ATOM 184 CB ILE A 48 0.916 8.758 -2.785 1.00 0.00 C ATOM 185 CG1 ILE A 48 1.486 7.413 -3.241 1.00 0.00 C ATOM 186 CG2 ILE A 48 -0.302 9.132 -3.616 1.00 0.00 C ATOM 187 CD1 ILE A 48 0.517 6.263 -3.081 1.00 0.00 C ATOM 0 H ILE A 48 3.137 9.003 -1.348 1.00 0.00 H new ATOM 0 HA ILE A 48 2.206 10.055 -3.931 1.00 0.00 H new ATOM 0 HB ILE A 48 0.606 8.666 -1.744 1.00 0.00 H new ATOM 0 HG12 ILE A 48 1.779 7.488 -4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 48 2.390 7.198 -2.671 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -1.052 8.345 -3.537 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -0.720 10.069 -3.248 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.008 9.250 -4.659 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.987 5.341 -3.423 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.242 6.162 -2.031 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.378 6.456 -3.673 1.00 0.00 H new ATOM 199 N THR A 49 0.739 11.929 -2.999 1.00 0.00 N ATOM 200 CA THR A 49 0.173 13.172 -2.490 1.00 0.00 C ATOM 201 C THR A 49 -1.061 12.896 -1.636 1.00 0.00 C ATOM 202 O THR A 49 -1.673 11.833 -1.737 1.00 0.00 O ATOM 203 CB THR A 49 -0.189 14.104 -3.647 1.00 0.00 C ATOM 204 OG1 THR A 49 -1.151 13.500 -4.494 1.00 0.00 O ATOM 205 CG2 THR A 49 1.000 14.487 -4.502 1.00 0.00 C ATOM 0 H THR A 49 0.533 11.741 -3.980 1.00 0.00 H new ATOM 0 HA THR A 49 0.924 13.657 -1.866 1.00 0.00 H new ATOM 0 HB THR A 49 -0.584 15.006 -3.179 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.371 14.112 -5.227 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.673 15.149 -5.304 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.740 14.999 -3.887 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.444 13.589 -4.931 1.00 0.00 H new ATOM 213 N LYS A 50 -1.421 13.862 -0.798 1.00 0.00 N ATOM 214 CA LYS A 50 -2.582 13.722 0.073 1.00 0.00 C ATOM 215 C LYS A 50 -3.856 13.554 -0.747 1.00 0.00 C ATOM 216 O LYS A 50 -4.789 12.869 -0.329 1.00 0.00 O ATOM 217 CB LYS A 50 -2.709 14.940 0.989 1.00 0.00 C ATOM 218 CG LYS A 50 -2.888 16.251 0.240 1.00 0.00 C ATOM 219 CD LYS A 50 -3.129 17.411 1.194 1.00 0.00 C ATOM 220 CE LYS A 50 -4.562 17.911 1.112 1.00 0.00 C ATOM 221 NZ LYS A 50 -5.064 18.373 2.437 1.00 0.00 N ATOM 0 H LYS A 50 -0.926 14.749 -0.704 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.442 12.830 0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -3.558 14.794 1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.819 15.008 1.615 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.001 16.452 -0.361 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.728 16.165 -0.449 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.910 17.096 2.214 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.444 18.226 0.958 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.621 18.730 0.395 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.204 17.114 0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -6.044 18.706 2.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.032 17.585 3.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.467 19.151 2.783 1.00 0.00 H new ATOM 235 N GLU A 51 -3.888 14.186 -1.916 1.00 0.00 N ATOM 236 CA GLU A 51 -5.048 14.110 -2.795 1.00 0.00 C ATOM 237 C GLU A 51 -5.309 12.674 -3.240 1.00 0.00 C ATOM 238 O GLU A 51 -6.455 12.223 -3.269 1.00 0.00 O ATOM 239 CB GLU A 51 -4.844 15.003 -4.020 1.00 0.00 C ATOM 240 CG GLU A 51 -6.139 15.558 -4.591 1.00 0.00 C ATOM 241 CD GLU A 51 -6.909 16.392 -3.586 1.00 0.00 C ATOM 242 OE1 GLU A 51 -6.286 17.247 -2.923 1.00 0.00 O ATOM 243 OE2 GLU A 51 -8.136 16.190 -3.463 1.00 0.00 O ATOM 0 H GLU A 51 -3.123 14.757 -2.276 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.916 14.459 -2.235 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.191 15.833 -3.750 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.331 14.432 -4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -5.914 16.167 -5.467 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -6.766 14.733 -4.929 1.00 0.00 H new ATOM 250 N ASP A 52 -4.245 11.960 -3.588 1.00 0.00 N ATOM 251 CA ASP A 52 -4.368 10.577 -4.035 1.00 0.00 C ATOM 252 C ASP A 52 -4.704 9.650 -2.869 1.00 0.00 C ATOM 253 O ASP A 52 -5.559 8.772 -2.990 1.00 0.00 O ATOM 254 CB ASP A 52 -3.072 10.119 -4.708 1.00 0.00 C ATOM 255 CG ASP A 52 -3.134 10.238 -6.218 1.00 0.00 C ATOM 256 OD1 ASP A 52 -2.941 11.359 -6.733 1.00 0.00 O ATOM 257 OD2 ASP A 52 -3.374 9.210 -6.885 1.00 0.00 O ATOM 0 H ASP A 52 -3.289 12.315 -3.570 1.00 0.00 H new ATOM 0 HA ASP A 52 -5.183 10.529 -4.757 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -2.240 10.715 -4.333 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -2.870 9.083 -4.435 1.00 0.00 H new ATOM 262 N LEU A 53 -4.023 9.846 -1.745 1.00 0.00 N ATOM 263 CA LEU A 53 -4.243 9.021 -0.564 1.00 0.00 C ATOM 264 C LEU A 53 -5.643 9.230 0.009 1.00 0.00 C ATOM 265 O LEU A 53 -6.235 8.309 0.572 1.00 0.00 O ATOM 266 CB LEU A 53 -3.191 9.329 0.504 1.00 0.00 C ATOM 267 CG LEU A 53 -1.740 9.091 0.075 1.00 0.00 C ATOM 268 CD1 LEU A 53 -0.806 9.189 1.273 1.00 0.00 C ATOM 269 CD2 LEU A 53 -1.596 7.735 -0.603 1.00 0.00 C ATOM 0 H LEU A 53 -3.314 10.570 -1.628 1.00 0.00 H new ATOM 0 HA LEU A 53 -4.153 7.978 -0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.298 10.371 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -3.398 8.718 1.383 1.00 0.00 H new ATOM 0 HG LEU A 53 -1.464 9.864 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.220 9.017 0.949 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.885 10.182 1.716 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.083 8.438 2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -0.558 7.585 -0.900 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.892 6.948 0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.235 7.700 -1.486 1.00 0.00 H new ATOM 281 N ILE A 54 -6.169 10.444 -0.132 1.00 0.00 N ATOM 282 CA ILE A 54 -7.499 10.762 0.378 1.00 0.00 C ATOM 283 C ILE A 54 -8.547 9.806 -0.186 1.00 0.00 C ATOM 284 O ILE A 54 -9.437 9.349 0.533 1.00 0.00 O ATOM 285 CB ILE A 54 -7.891 12.227 0.060 1.00 0.00 C ATOM 286 CG1 ILE A 54 -8.657 12.838 1.236 1.00 0.00 C ATOM 287 CG2 ILE A 54 -8.714 12.323 -1.221 1.00 0.00 C ATOM 288 CD1 ILE A 54 -8.158 14.209 1.636 1.00 0.00 C ATOM 0 H ILE A 54 -5.696 11.221 -0.594 1.00 0.00 H new ATOM 0 HA ILE A 54 -7.466 10.643 1.461 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.972 12.792 -0.096 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -9.713 12.907 0.975 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -8.584 12.169 2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -8.970 13.365 -1.412 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -8.133 11.934 -2.057 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -9.628 11.739 -1.111 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -8.747 14.580 2.475 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -7.110 14.144 1.929 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -8.257 14.893 0.793 1.00 0.00 H new ATOM 300 N GLN A 55 -8.433 9.508 -1.475 1.00 0.00 N ATOM 301 CA GLN A 55 -9.367 8.606 -2.137 1.00 0.00 C ATOM 302 C GLN A 55 -9.221 7.189 -1.599 1.00 0.00 C ATOM 303 O GLN A 55 -10.211 6.504 -1.346 1.00 0.00 O ATOM 304 CB GLN A 55 -9.141 8.620 -3.651 1.00 0.00 C ATOM 305 CG GLN A 55 -9.833 9.772 -4.359 1.00 0.00 C ATOM 306 CD GLN A 55 -9.193 10.107 -5.691 1.00 0.00 C ATOM 307 OE1 GLN A 55 -7.971 10.072 -5.832 1.00 0.00 O ATOM 308 NE2 GLN A 55 -10.018 10.435 -6.678 1.00 0.00 N ATOM 0 H GLN A 55 -7.702 9.878 -2.083 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.379 8.952 -1.929 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -8.071 8.673 -3.850 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -9.497 7.680 -4.072 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -10.881 9.519 -4.517 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -9.811 10.653 -3.718 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -11.025 10.451 -6.517 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -9.645 10.671 -7.598 1.00 0.00 H new ATOM 317 N LYS A 56 -7.979 6.761 -1.417 1.00 0.00 N ATOM 318 CA LYS A 56 -7.702 5.429 -0.895 1.00 0.00 C ATOM 319 C LYS A 56 -8.119 5.339 0.568 1.00 0.00 C ATOM 320 O LYS A 56 -8.537 4.284 1.045 1.00 0.00 O ATOM 321 CB LYS A 56 -6.213 5.094 -1.036 1.00 0.00 C ATOM 322 CG LYS A 56 -5.578 5.640 -2.305 1.00 0.00 C ATOM 323 CD LYS A 56 -4.262 4.944 -2.615 1.00 0.00 C ATOM 324 CE LYS A 56 -3.800 5.234 -4.034 1.00 0.00 C ATOM 325 NZ LYS A 56 -2.316 5.282 -4.135 1.00 0.00 N ATOM 0 H LYS A 56 -7.148 7.316 -1.623 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.278 4.707 -1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -5.678 5.491 -0.173 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -6.090 4.011 -1.017 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -6.265 5.510 -3.141 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -5.407 6.711 -2.196 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.500 5.273 -1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.378 3.868 -2.481 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -4.185 4.466 -4.705 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -4.217 6.185 -4.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.027 6.175 -4.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.901 5.223 -3.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.981 4.482 -4.709 1.00 0.00 H new ATOM 339 N SER A 57 -8.000 6.460 1.272 1.00 0.00 N ATOM 340 CA SER A 57 -8.361 6.527 2.683 1.00 0.00 C ATOM 341 C SER A 57 -9.878 6.538 2.874 1.00 0.00 C ATOM 342 O SER A 57 -10.368 6.361 3.989 1.00 0.00 O ATOM 343 CB SER A 57 -7.748 7.772 3.326 1.00 0.00 C ATOM 344 OG SER A 57 -8.378 8.951 2.858 1.00 0.00 O ATOM 0 H SER A 57 -7.654 7.338 0.886 1.00 0.00 H new ATOM 0 HA SER A 57 -7.966 5.635 3.169 1.00 0.00 H new ATOM 0 HB2 SER A 57 -7.845 7.710 4.410 1.00 0.00 H new ATOM 0 HB3 SER A 57 -6.682 7.813 3.103 1.00 0.00 H new ATOM 0 HG SER A 57 -8.837 8.763 2.012 1.00 0.00 H new ATOM 350 N LEU A 58 -10.620 6.749 1.787 1.00 0.00 N ATOM 351 CA LEU A 58 -12.077 6.782 1.861 1.00 0.00 C ATOM 352 C LEU A 58 -12.634 5.439 2.327 1.00 0.00 C ATOM 353 O LEU A 58 -13.771 5.357 2.792 1.00 0.00 O ATOM 354 CB LEU A 58 -12.672 7.148 0.500 1.00 0.00 C ATOM 355 CG LEU A 58 -12.635 8.638 0.155 1.00 0.00 C ATOM 356 CD1 LEU A 58 -12.985 8.856 -1.309 1.00 0.00 C ATOM 357 CD2 LEU A 58 -13.586 9.415 1.053 1.00 0.00 C ATOM 0 H LEU A 58 -10.238 6.898 0.853 1.00 0.00 H new ATOM 0 HA LEU A 58 -12.358 7.543 2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -12.135 6.598 -0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -13.708 6.810 0.471 1.00 0.00 H new ATOM 0 HG LEU A 58 -11.623 9.006 0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -12.954 9.922 -1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -12.266 8.330 -1.937 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -13.987 8.473 -1.505 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -13.548 10.473 0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -14.602 9.044 0.915 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -13.291 9.285 2.094 1.00 0.00 H new ATOM 369 N GLY A 59 -11.827 4.388 2.209 1.00 0.00 N ATOM 370 CA GLY A 59 -12.261 3.069 2.634 1.00 0.00 C ATOM 371 C GLY A 59 -12.884 2.261 1.512 1.00 0.00 C ATOM 372 O GLY A 59 -13.933 1.644 1.693 1.00 0.00 O ATOM 0 H GLY A 59 -10.882 4.426 1.827 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -11.407 2.524 3.037 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.983 3.173 3.444 1.00 0.00 H new ATOM 376 N THR A 60 -12.237 2.260 0.350 1.00 0.00 N ATOM 377 CA THR A 60 -12.739 1.513 -0.797 1.00 0.00 C ATOM 378 C THR A 60 -11.591 0.922 -1.610 1.00 0.00 C ATOM 379 O THR A 60 -10.572 1.577 -1.832 1.00 0.00 O ATOM 380 CB THR A 60 -13.596 2.416 -1.684 1.00 0.00 C ATOM 381 OG1 THR A 60 -12.788 3.345 -2.385 1.00 0.00 O ATOM 382 CG2 THR A 60 -14.634 3.201 -0.913 1.00 0.00 C ATOM 0 H THR A 60 -11.368 2.766 0.179 1.00 0.00 H new ATOM 0 HA THR A 60 -13.353 0.693 -0.423 1.00 0.00 H new ATOM 0 HB THR A 60 -14.109 1.742 -2.371 1.00 0.00 H new ATOM 0 HG1 THR A 60 -13.355 3.912 -2.948 1.00 0.00 H new ATOM 0 HG21 THR A 60 -15.207 3.821 -1.602 1.00 0.00 H new ATOM 0 HG22 THR A 60 -15.305 2.512 -0.401 1.00 0.00 H new ATOM 0 HG23 THR A 60 -14.138 3.837 -0.179 1.00 0.00 H new ATOM 390 N CYS A 61 -11.764 -0.318 -2.055 1.00 0.00 N ATOM 391 CA CYS A 61 -10.746 -0.998 -2.846 1.00 0.00 C ATOM 392 C CYS A 61 -10.908 -0.678 -4.329 1.00 0.00 C ATOM 393 O CYS A 61 -12.025 -0.613 -4.842 1.00 0.00 O ATOM 394 CB CYS A 61 -10.820 -2.510 -2.628 1.00 0.00 C ATOM 395 SG CYS A 61 -9.348 -3.409 -3.170 1.00 0.00 S ATOM 0 H CYS A 61 -12.602 -0.873 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 61 -9.770 -0.641 -2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -10.982 -2.706 -1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -11.687 -2.901 -3.160 1.00 0.00 H new ATOM 0 HG CYS A 61 -9.027 -4.296 -2.275 1.00 0.00 H new ATOM 400 N GLN A 62 -9.787 -0.479 -5.014 1.00 0.00 N ATOM 401 CA GLN A 62 -9.807 -0.168 -6.438 1.00 0.00 C ATOM 402 C GLN A 62 -10.075 -1.422 -7.267 1.00 0.00 C ATOM 403 O GLN A 62 -10.656 -1.349 -8.349 1.00 0.00 O ATOM 404 CB GLN A 62 -8.481 0.467 -6.863 1.00 0.00 C ATOM 405 CG GLN A 62 -8.650 1.681 -7.762 1.00 0.00 C ATOM 406 CD GLN A 62 -7.614 2.755 -7.489 1.00 0.00 C ATOM 407 OE1 GLN A 62 -6.446 2.459 -7.244 1.00 0.00 O ATOM 408 NE2 GLN A 62 -8.042 4.012 -7.529 1.00 0.00 N ATOM 0 H GLN A 62 -8.853 -0.528 -4.606 1.00 0.00 H new ATOM 0 HA GLN A 62 -10.614 0.542 -6.617 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -7.925 0.759 -5.972 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.880 -0.279 -7.383 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -8.580 1.370 -8.804 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -9.647 2.098 -7.620 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -9.021 4.211 -7.736 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -7.392 4.778 -7.352 1.00 0.00 H new ATOM 417 N ASP A 63 -9.646 -2.570 -6.751 1.00 0.00 N ATOM 418 CA ASP A 63 -9.838 -3.839 -7.444 1.00 0.00 C ATOM 419 C ASP A 63 -11.217 -4.421 -7.145 1.00 0.00 C ATOM 420 O ASP A 63 -11.973 -4.752 -8.061 1.00 0.00 O ATOM 421 CB ASP A 63 -8.749 -4.834 -7.037 1.00 0.00 C ATOM 422 CG ASP A 63 -7.774 -5.116 -8.165 1.00 0.00 C ATOM 423 OD1 ASP A 63 -7.499 -4.190 -8.957 1.00 0.00 O ATOM 424 OD2 ASP A 63 -7.286 -6.262 -8.254 1.00 0.00 O ATOM 0 H ASP A 63 -9.163 -2.647 -5.856 1.00 0.00 H new ATOM 0 HA ASP A 63 -9.769 -3.654 -8.516 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -8.204 -4.441 -6.179 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -9.214 -5.768 -6.720 1.00 0.00 H new ATOM 429 N CYS A 64 -11.539 -4.548 -5.862 1.00 0.00 N ATOM 430 CA CYS A 64 -12.826 -5.093 -5.447 1.00 0.00 C ATOM 431 C CYS A 64 -13.666 -4.035 -4.740 1.00 0.00 C ATOM 432 O CYS A 64 -13.298 -2.861 -4.700 1.00 0.00 O ATOM 433 CB CYS A 64 -12.620 -6.300 -4.528 1.00 0.00 C ATOM 434 SG CYS A 64 -11.858 -5.902 -2.936 1.00 0.00 S ATOM 0 H CYS A 64 -10.926 -4.281 -5.092 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.361 -5.413 -6.341 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -13.585 -6.773 -4.347 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -11.997 -7.032 -5.043 1.00 0.00 H new ATOM 0 HG CYS A 64 -10.867 -5.081 -3.122 1.00 0.00 H new ATOM 439 N LYS A 65 -14.797 -4.459 -4.183 1.00 0.00 N ATOM 440 CA LYS A 65 -15.691 -3.548 -3.478 1.00 0.00 C ATOM 441 C LYS A 65 -15.798 -3.925 -2.003 1.00 0.00 C ATOM 442 O LYS A 65 -16.470 -4.893 -1.646 1.00 0.00 O ATOM 443 CB LYS A 65 -17.080 -3.563 -4.120 1.00 0.00 C ATOM 444 CG LYS A 65 -17.747 -4.929 -4.098 1.00 0.00 C ATOM 445 CD LYS A 65 -18.509 -5.199 -5.384 1.00 0.00 C ATOM 446 CE LYS A 65 -19.694 -6.120 -5.147 1.00 0.00 C ATOM 447 NZ LYS A 65 -19.264 -7.487 -4.738 1.00 0.00 N ATOM 0 H LYS A 65 -15.115 -5.428 -4.207 1.00 0.00 H new ATOM 0 HA LYS A 65 -15.275 -2.543 -3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -17.718 -2.848 -3.601 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -16.997 -3.225 -5.153 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -16.992 -5.701 -3.953 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -18.430 -4.988 -3.250 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -18.858 -4.257 -5.806 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -17.839 -5.648 -6.118 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -20.335 -5.695 -4.375 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -20.291 -6.184 -6.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -20.102 -8.084 -4.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -18.673 -7.903 -5.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -18.716 -7.429 -3.856 1.00 0.00 H new ATOM 529 N LEU A 71 -7.246 0.109 5.028 1.00 0.00 N ATOM 530 CA LEU A 71 -6.929 -0.108 3.620 1.00 0.00 C ATOM 531 C LEU A 71 -5.469 0.224 3.326 1.00 0.00 C ATOM 532 O LEU A 71 -4.895 1.140 3.918 1.00 0.00 O ATOM 533 CB LEU A 71 -7.848 0.734 2.733 1.00 0.00 C ATOM 534 CG LEU A 71 -9.111 0.017 2.251 1.00 0.00 C ATOM 535 CD1 LEU A 71 -9.924 0.921 1.338 1.00 0.00 C ATOM 536 CD2 LEU A 71 -8.748 -1.277 1.537 1.00 0.00 C ATOM 0 HA LEU A 71 -7.089 -1.163 3.399 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -8.143 1.627 3.284 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.283 1.068 1.863 1.00 0.00 H new ATOM 0 HG LEU A 71 -9.721 -0.228 3.121 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -10.818 0.393 1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -10.214 1.820 1.881 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.323 1.198 0.472 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -9.658 -1.774 1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -8.117 -1.053 0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -8.209 -1.931 2.222 1.00 0.00 H new ATOM 548 N TRP A 72 -4.873 -0.532 2.408 1.00 0.00 N ATOM 549 CA TRP A 72 -3.478 -0.328 2.035 1.00 0.00 C ATOM 550 C TRP A 72 -3.356 0.113 0.579 1.00 0.00 C ATOM 551 O TRP A 72 -4.103 -0.345 -0.285 1.00 0.00 O ATOM 552 CB TRP A 72 -2.679 -1.613 2.256 1.00 0.00 C ATOM 553 CG TRP A 72 -2.722 -2.107 3.669 1.00 0.00 C ATOM 554 CD1 TRP A 72 -3.836 -2.324 4.430 1.00 0.00 C ATOM 555 CD2 TRP A 72 -1.601 -2.449 4.493 1.00 0.00 C ATOM 556 NE1 TRP A 72 -3.476 -2.778 5.675 1.00 0.00 N ATOM 557 CE2 TRP A 72 -2.109 -2.865 5.738 1.00 0.00 C ATOM 558 CE3 TRP A 72 -0.218 -2.445 4.297 1.00 0.00 C ATOM 559 CZ2 TRP A 72 -1.281 -3.271 6.781 1.00 0.00 C ATOM 560 CZ3 TRP A 72 0.603 -2.849 5.333 1.00 0.00 C ATOM 561 CH2 TRP A 72 0.070 -3.257 6.562 1.00 0.00 C ATOM 0 H TRP A 72 -5.335 -1.292 1.909 1.00 0.00 H new ATOM 0 HA TRP A 72 -3.073 0.462 2.668 1.00 0.00 H new ATOM 0 HB2 TRP A 72 -3.065 -2.390 1.596 1.00 0.00 H new ATOM 0 HB3 TRP A 72 -1.641 -1.440 1.971 1.00 0.00 H new ATOM 0 HD1 TRP A 72 -4.852 -2.162 4.100 1.00 0.00 H new ATOM 0 HE1 TRP A 72 -4.121 -3.012 6.430 1.00 0.00 H new ATOM 0 HE3 TRP A 72 0.202 -2.132 3.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 72 -1.690 -3.586 7.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 72 1.674 -2.850 5.192 1.00 0.00 H new ATOM 0 HH2 TRP A 72 0.738 -3.567 7.352 1.00 0.00 H new ATOM 572 N ALA A 73 -2.403 1.000 0.316 1.00 0.00 N ATOM 573 CA ALA A 73 -2.172 1.500 -1.033 1.00 0.00 C ATOM 574 C ALA A 73 -0.724 1.278 -1.452 1.00 0.00 C ATOM 575 O ALA A 73 0.187 1.354 -0.627 1.00 0.00 O ATOM 576 CB ALA A 73 -2.528 2.977 -1.118 1.00 0.00 C ATOM 0 H ALA A 73 -1.777 1.388 1.021 1.00 0.00 H new ATOM 0 HA ALA A 73 -2.814 0.946 -1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -2.350 3.336 -2.132 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -3.579 3.113 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -1.910 3.541 -0.419 1.00 0.00 H new ATOM 582 N CYS A 74 -0.514 1.000 -2.734 1.00 0.00 N ATOM 583 CA CYS A 74 0.830 0.766 -3.250 1.00 0.00 C ATOM 584 C CYS A 74 1.734 1.965 -2.975 1.00 0.00 C ATOM 585 O CYS A 74 1.359 3.109 -3.227 1.00 0.00 O ATOM 586 CB CYS A 74 0.785 0.473 -4.751 1.00 0.00 C ATOM 587 SG CYS A 74 2.335 -0.178 -5.416 1.00 0.00 S ATOM 0 H CYS A 74 -1.254 0.931 -3.433 1.00 0.00 H new ATOM 0 HA CYS A 74 1.243 -0.102 -2.736 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.013 -0.243 -4.948 1.00 0.00 H new ATOM 0 HB3 CYS A 74 0.529 1.389 -5.283 1.00 0.00 H new ATOM 0 HG CYS A 74 2.329 -1.476 -5.339 1.00 0.00 H new ATOM 592 N LEU A 75 2.923 1.692 -2.447 1.00 0.00 N ATOM 593 CA LEU A 75 3.880 2.745 -2.126 1.00 0.00 C ATOM 594 C LEU A 75 4.607 3.242 -3.372 1.00 0.00 C ATOM 595 O LEU A 75 5.102 4.369 -3.402 1.00 0.00 O ATOM 596 CB LEU A 75 4.894 2.239 -1.098 1.00 0.00 C ATOM 597 CG LEU A 75 5.629 3.333 -0.322 1.00 0.00 C ATOM 598 CD1 LEU A 75 4.684 4.026 0.648 1.00 0.00 C ATOM 599 CD2 LEU A 75 6.824 2.749 0.417 1.00 0.00 C ATOM 0 H LEU A 75 3.247 0.749 -2.232 1.00 0.00 H new ATOM 0 HA LEU A 75 3.323 3.583 -1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.377 1.595 -0.387 1.00 0.00 H new ATOM 0 HB3 LEU A 75 5.631 1.621 -1.611 1.00 0.00 H new ATOM 0 HG LEU A 75 5.994 4.075 -1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 75 5.224 4.801 1.191 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.861 4.478 0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 75 4.289 3.296 1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 75 7.336 3.541 0.964 1.00 0.00 H new ATOM 0 HD22 LEU A 75 6.482 1.987 1.117 1.00 0.00 H new ATOM 0 HD23 LEU A 75 7.512 2.300 -0.300 1.00 0.00 H new ATOM 611 N GLU A 76 4.673 2.399 -4.400 1.00 0.00 N ATOM 612 CA GLU A 76 5.346 2.765 -5.644 1.00 0.00 C ATOM 613 C GLU A 76 4.802 4.082 -6.192 1.00 0.00 C ATOM 614 O GLU A 76 3.613 4.203 -6.481 1.00 0.00 O ATOM 615 CB GLU A 76 5.178 1.656 -6.684 1.00 0.00 C ATOM 616 CG GLU A 76 6.076 1.819 -7.898 1.00 0.00 C ATOM 617 CD GLU A 76 7.454 1.223 -7.688 1.00 0.00 C ATOM 618 OE1 GLU A 76 8.437 1.993 -7.669 1.00 0.00 O ATOM 619 OE2 GLU A 76 7.549 -0.014 -7.542 1.00 0.00 O ATOM 0 H GLU A 76 4.271 1.462 -4.397 1.00 0.00 H new ATOM 0 HA GLU A 76 6.407 2.894 -5.430 1.00 0.00 H new ATOM 0 HB2 GLU A 76 5.387 0.695 -6.215 1.00 0.00 H new ATOM 0 HB3 GLU A 76 4.139 1.631 -7.012 1.00 0.00 H new ATOM 0 HG2 GLU A 76 5.606 1.344 -8.759 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.174 2.879 -8.133 1.00 0.00 H new ATOM 626 N ASN A 77 5.684 5.069 -6.326 1.00 0.00 N ATOM 627 CA ASN A 77 5.295 6.380 -6.834 1.00 0.00 C ATOM 628 C ASN A 77 4.654 6.269 -8.214 1.00 0.00 C ATOM 629 O ASN A 77 3.727 7.010 -8.541 1.00 0.00 O ATOM 630 CB ASN A 77 6.510 7.306 -6.899 1.00 0.00 C ATOM 631 CG ASN A 77 6.140 8.726 -7.237 1.00 0.00 C ATOM 632 OD1 ASN A 77 4.967 9.055 -7.417 1.00 0.00 O ATOM 633 ND2 ASN A 77 7.146 9.580 -7.323 1.00 0.00 N ATOM 0 H ASN A 77 6.673 4.985 -6.090 1.00 0.00 H new ATOM 0 HA ASN A 77 4.560 6.800 -6.147 1.00 0.00 H new ATOM 0 HB2 ASN A 77 7.027 7.288 -5.940 1.00 0.00 H new ATOM 0 HB3 ASN A 77 7.209 6.929 -7.645 1.00 0.00 H new ATOM 0 HD21 ASN A 77 6.966 10.559 -7.547 1.00 0.00 H new ATOM 0 HD22 ASN A 77 8.102 9.260 -7.165 1.00 0.00 H new ATOM 640 N ARG A 78 5.155 5.341 -9.019 1.00 0.00 N ATOM 641 CA ARG A 78 4.633 5.134 -10.366 1.00 0.00 C ATOM 642 C ARG A 78 3.336 4.329 -10.337 1.00 0.00 C ATOM 643 O ARG A 78 2.548 4.372 -11.283 1.00 0.00 O ATOM 644 CB ARG A 78 5.670 4.419 -11.233 1.00 0.00 C ATOM 645 CG ARG A 78 6.662 5.361 -11.897 1.00 0.00 C ATOM 646 CD ARG A 78 6.166 5.821 -13.258 1.00 0.00 C ATOM 647 NE ARG A 78 7.234 6.423 -14.054 1.00 0.00 N ATOM 648 CZ ARG A 78 7.161 6.616 -15.369 1.00 0.00 C ATOM 649 NH1 ARG A 78 6.074 6.254 -16.040 1.00 0.00 N ATOM 650 NH2 ARG A 78 8.176 7.171 -16.016 1.00 0.00 N ATOM 0 H ARG A 78 5.922 4.719 -8.764 1.00 0.00 H new ATOM 0 HA ARG A 78 4.419 6.112 -10.796 1.00 0.00 H new ATOM 0 HB2 ARG A 78 6.216 3.705 -10.617 1.00 0.00 H new ATOM 0 HB3 ARG A 78 5.154 3.846 -12.004 1.00 0.00 H new ATOM 0 HG2 ARG A 78 6.827 6.227 -11.257 1.00 0.00 H new ATOM 0 HG3 ARG A 78 7.623 4.859 -12.009 1.00 0.00 H new ATOM 0 HD2 ARG A 78 5.746 4.972 -13.797 1.00 0.00 H new ATOM 0 HD3 ARG A 78 5.361 6.544 -13.125 1.00 0.00 H new ATOM 0 HE ARG A 78 8.086 6.712 -13.573 1.00 0.00 H new ATOM 0 HH11 ARG A 78 5.290 5.826 -15.548 1.00 0.00 H new ATOM 0 HH12 ARG A 78 6.023 6.404 -17.048 1.00 0.00 H new ATOM 0 HH21 ARG A 78 9.014 7.451 -15.506 1.00 0.00 H new ATOM 0 HH22 ARG A 78 8.119 7.318 -17.024 1.00 0.00 H new ATOM 664 N CYS A 79 3.119 3.593 -9.251 1.00 0.00 N ATOM 665 CA CYS A 79 1.918 2.779 -9.107 1.00 0.00 C ATOM 666 C CYS A 79 0.929 3.421 -8.139 1.00 0.00 C ATOM 667 O CYS A 79 1.256 3.677 -6.980 1.00 0.00 O ATOM 668 CB CYS A 79 2.284 1.378 -8.618 1.00 0.00 C ATOM 669 SG CYS A 79 1.167 0.077 -9.190 1.00 0.00 S ATOM 0 H CYS A 79 3.759 3.544 -8.459 1.00 0.00 H new ATOM 0 HA CYS A 79 1.443 2.708 -10.086 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.296 1.143 -8.948 1.00 0.00 H new ATOM 0 HB3 CYS A 79 2.296 1.378 -7.528 1.00 0.00 H new ATOM 0 HG CYS A 79 1.149 -0.892 -8.323 1.00 0.00 H new ATOM 674 N SER A 80 -0.284 3.668 -8.619 1.00 0.00 N ATOM 675 CA SER A 80 -1.325 4.271 -7.796 1.00 0.00 C ATOM 676 C SER A 80 -2.542 3.355 -7.720 1.00 0.00 C ATOM 677 O SER A 80 -3.570 3.616 -8.345 1.00 0.00 O ATOM 678 CB SER A 80 -1.729 5.635 -8.360 1.00 0.00 C ATOM 679 OG SER A 80 -2.086 6.532 -7.323 1.00 0.00 O ATOM 0 H SER A 80 -0.571 3.460 -9.575 1.00 0.00 H new ATOM 0 HA SER A 80 -0.929 4.411 -6.790 1.00 0.00 H new ATOM 0 HB2 SER A 80 -0.904 6.052 -8.937 1.00 0.00 H new ATOM 0 HB3 SER A 80 -2.568 5.514 -9.045 1.00 0.00 H new ATOM 0 HG SER A 80 -2.495 7.334 -7.710 1.00 0.00 H new ATOM 685 N TYR A 81 -2.413 2.274 -6.958 1.00 0.00 N ATOM 686 CA TYR A 81 -3.498 1.310 -6.808 1.00 0.00 C ATOM 687 C TYR A 81 -3.911 1.159 -5.347 1.00 0.00 C ATOM 688 O TYR A 81 -3.070 1.182 -4.447 1.00 0.00 O ATOM 689 CB TYR A 81 -3.074 -0.048 -7.372 1.00 0.00 C ATOM 690 CG TYR A 81 -3.523 -0.280 -8.797 1.00 0.00 C ATOM 691 CD1 TYR A 81 -4.855 -0.542 -9.091 1.00 0.00 C ATOM 692 CD2 TYR A 81 -2.615 -0.237 -9.847 1.00 0.00 C ATOM 693 CE1 TYR A 81 -5.271 -0.756 -10.391 1.00 0.00 C ATOM 694 CE2 TYR A 81 -3.023 -0.448 -11.150 1.00 0.00 C ATOM 695 CZ TYR A 81 -4.350 -0.708 -11.417 1.00 0.00 C ATOM 696 OH TYR A 81 -4.758 -0.919 -12.714 1.00 0.00 O ATOM 0 H TYR A 81 -1.568 2.043 -6.435 1.00 0.00 H new ATOM 0 HA TYR A 81 -4.357 1.683 -7.365 1.00 0.00 H new ATOM 0 HB2 TYR A 81 -1.988 -0.128 -7.325 1.00 0.00 H new ATOM 0 HB3 TYR A 81 -3.480 -0.837 -6.739 1.00 0.00 H new ATOM 0 HD1 TYR A 81 -5.578 -0.579 -8.290 1.00 0.00 H new ATOM 0 HD2 TYR A 81 -1.574 -0.036 -9.642 1.00 0.00 H new ATOM 0 HE1 TYR A 81 -6.310 -0.960 -10.603 1.00 0.00 H new ATOM 0 HE2 TYR A 81 -2.305 -0.409 -11.956 1.00 0.00 H new ATOM 0 HH TYR A 81 -3.987 -0.850 -13.315 1.00 0.00 H new ATOM 706 N VAL A 82 -5.212 0.994 -5.124 1.00 0.00 N ATOM 707 CA VAL A 82 -5.746 0.828 -3.778 1.00 0.00 C ATOM 708 C VAL A 82 -6.160 -0.620 -3.539 1.00 0.00 C ATOM 709 O VAL A 82 -7.009 -1.157 -4.249 1.00 0.00 O ATOM 710 CB VAL A 82 -6.963 1.740 -3.534 1.00 0.00 C ATOM 711 CG1 VAL A 82 -7.307 1.787 -2.052 1.00 0.00 C ATOM 712 CG2 VAL A 82 -6.704 3.139 -4.071 1.00 0.00 C ATOM 0 H VAL A 82 -5.917 0.972 -5.861 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.953 1.106 -3.084 1.00 0.00 H new ATOM 0 HB VAL A 82 -7.816 1.324 -4.070 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -8.169 2.436 -1.899 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -7.542 0.782 -1.701 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -6.456 2.176 -1.493 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -7.576 3.766 -3.888 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -5.837 3.567 -3.568 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -6.512 3.088 -5.143 1.00 0.00 H new ATOM 722 N GLY A 83 -5.554 -1.249 -2.538 1.00 0.00 N ATOM 723 CA GLY A 83 -5.875 -2.631 -2.233 1.00 0.00 C ATOM 724 C GLY A 83 -6.160 -2.858 -0.763 1.00 0.00 C ATOM 725 O GLY A 83 -5.889 -1.996 0.073 1.00 0.00 O ATOM 0 H GLY A 83 -4.848 -0.828 -1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -6.743 -2.935 -2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -5.045 -3.268 -2.540 1.00 0.00 H new ATOM 729 N CYS A 84 -6.706 -4.026 -0.447 1.00 0.00 N ATOM 730 CA CYS A 84 -7.028 -4.374 0.932 1.00 0.00 C ATOM 731 C CYS A 84 -6.062 -5.429 1.462 1.00 0.00 C ATOM 732 O CYS A 84 -5.578 -6.279 0.711 1.00 0.00 O ATOM 733 CB CYS A 84 -8.469 -4.881 1.035 1.00 0.00 C ATOM 734 SG CYS A 84 -8.943 -6.053 -0.258 1.00 0.00 S ATOM 0 H CYS A 84 -6.936 -4.750 -1.128 1.00 0.00 H new ATOM 0 HA CYS A 84 -6.928 -3.475 1.541 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -8.606 -5.356 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -9.145 -4.027 1.000 1.00 0.00 H new ATOM 0 HG CYS A 84 -9.983 -5.601 -0.893 1.00 0.00 H new ATOM 739 N GLY A 85 -5.778 -5.364 2.760 1.00 0.00 N ATOM 740 CA GLY A 85 -4.866 -6.310 3.374 1.00 0.00 C ATOM 741 C GLY A 85 -5.510 -7.654 3.657 1.00 0.00 C ATOM 742 O GLY A 85 -6.617 -7.930 3.195 1.00 0.00 O ATOM 0 H GLY A 85 -6.166 -4.670 3.399 1.00 0.00 H new ATOM 0 HA2 GLY A 85 -4.007 -6.455 2.719 1.00 0.00 H new ATOM 0 HA3 GLY A 85 -4.489 -5.890 4.307 1.00 0.00 H new ATOM 746 N GLU A 86 -4.809 -8.491 4.416 1.00 0.00 N ATOM 747 CA GLU A 86 -5.307 -9.818 4.765 1.00 0.00 C ATOM 748 C GLU A 86 -6.671 -9.743 5.447 1.00 0.00 C ATOM 749 O GLU A 86 -7.415 -10.723 5.471 1.00 0.00 O ATOM 750 CB GLU A 86 -4.309 -10.533 5.678 1.00 0.00 C ATOM 751 CG GLU A 86 -4.133 -9.861 7.030 1.00 0.00 C ATOM 752 CD GLU A 86 -2.713 -9.965 7.552 1.00 0.00 C ATOM 753 OE1 GLU A 86 -1.822 -9.300 6.985 1.00 0.00 O ATOM 754 OE2 GLU A 86 -2.494 -10.713 8.529 1.00 0.00 O ATOM 0 H GLU A 86 -3.891 -8.273 4.803 1.00 0.00 H new ATOM 0 HA GLU A 86 -5.422 -10.383 3.840 1.00 0.00 H new ATOM 0 HB2 GLU A 86 -4.641 -11.560 5.832 1.00 0.00 H new ATOM 0 HB3 GLU A 86 -3.342 -10.583 5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 86 -4.410 -8.810 6.948 1.00 0.00 H new ATOM 0 HG3 GLU A 86 -4.815 -10.315 7.749 1.00 0.00 H new ATOM 761 N SER A 87 -6.995 -8.578 6.002 1.00 0.00 N ATOM 762 CA SER A 87 -8.271 -8.389 6.682 1.00 0.00 C ATOM 763 C SER A 87 -9.441 -8.576 5.719 1.00 0.00 C ATOM 764 O SER A 87 -10.576 -8.790 6.145 1.00 0.00 O ATOM 765 CB SER A 87 -8.334 -6.996 7.313 1.00 0.00 C ATOM 766 OG SER A 87 -9.662 -6.657 7.669 1.00 0.00 O ATOM 0 H SER A 87 -6.394 -7.754 5.994 1.00 0.00 H new ATOM 0 HA SER A 87 -8.348 -9.142 7.466 1.00 0.00 H new ATOM 0 HB2 SER A 87 -7.698 -6.965 8.198 1.00 0.00 H new ATOM 0 HB3 SER A 87 -7.942 -6.258 6.613 1.00 0.00 H new ATOM 0 HG SER A 87 -9.675 -5.763 8.071 1.00 0.00 H new ATOM 772 N GLN A 88 -9.160 -8.496 4.420 1.00 0.00 N ATOM 773 CA GLN A 88 -10.196 -8.660 3.406 1.00 0.00 C ATOM 774 C GLN A 88 -9.823 -9.759 2.415 1.00 0.00 C ATOM 775 O GLN A 88 -10.431 -10.829 2.406 1.00 0.00 O ATOM 776 CB GLN A 88 -10.425 -7.342 2.665 1.00 0.00 C ATOM 777 CG GLN A 88 -10.747 -6.176 3.585 1.00 0.00 C ATOM 778 CD GLN A 88 -12.225 -5.837 3.602 1.00 0.00 C ATOM 779 OE1 GLN A 88 -12.604 -4.666 3.610 1.00 0.00 O ATOM 780 NE2 GLN A 88 -13.068 -6.863 3.611 1.00 0.00 N ATOM 0 H GLN A 88 -8.227 -8.319 4.047 1.00 0.00 H new ATOM 0 HA GLN A 88 -11.118 -8.951 3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -9.534 -7.101 2.085 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -11.242 -7.471 1.955 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.422 -6.416 4.597 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -10.181 -5.300 3.267 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -12.709 -7.818 3.604 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -14.074 -6.696 3.625 1.00 0.00 H new ATOM 789 N VAL A 89 -8.826 -9.489 1.577 1.00 0.00 N ATOM 790 CA VAL A 89 -8.385 -10.462 0.581 1.00 0.00 C ATOM 791 C VAL A 89 -6.880 -10.372 0.326 1.00 0.00 C ATOM 792 O VAL A 89 -6.384 -10.890 -0.674 1.00 0.00 O ATOM 793 CB VAL A 89 -9.126 -10.270 -0.756 1.00 0.00 C ATOM 794 CG1 VAL A 89 -8.868 -11.445 -1.686 1.00 0.00 C ATOM 795 CG2 VAL A 89 -10.619 -10.087 -0.521 1.00 0.00 C ATOM 0 H VAL A 89 -8.310 -8.609 1.567 1.00 0.00 H new ATOM 0 HA VAL A 89 -8.618 -11.445 0.989 1.00 0.00 H new ATOM 0 HB VAL A 89 -8.743 -9.368 -1.233 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -9.400 -11.290 -2.625 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -7.799 -11.525 -1.884 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -9.220 -12.364 -1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -11.124 -9.953 -1.478 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -11.019 -10.968 -0.020 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -10.784 -9.208 0.103 1.00 0.00 H new ATOM 805 N ASP A 90 -6.155 -9.717 1.232 1.00 0.00 N ATOM 806 CA ASP A 90 -4.706 -9.569 1.093 1.00 0.00 C ATOM 807 C ASP A 90 -4.334 -9.120 -0.319 1.00 0.00 C ATOM 808 O ASP A 90 -3.278 -9.482 -0.843 1.00 0.00 O ATOM 809 CB ASP A 90 -4.005 -10.890 1.427 1.00 0.00 C ATOM 810 CG ASP A 90 -3.153 -10.792 2.678 1.00 0.00 C ATOM 811 OD1 ASP A 90 -2.675 -9.679 2.984 1.00 0.00 O ATOM 812 OD2 ASP A 90 -2.966 -11.826 3.351 1.00 0.00 O ATOM 0 H ASP A 90 -6.545 -9.281 2.068 1.00 0.00 H new ATOM 0 HA ASP A 90 -4.375 -8.802 1.793 1.00 0.00 H new ATOM 0 HB2 ASP A 90 -4.753 -11.672 1.560 1.00 0.00 H new ATOM 0 HB3 ASP A 90 -3.379 -11.188 0.586 1.00 0.00 H new ATOM 817 N HIS A 91 -5.207 -8.319 -0.926 1.00 0.00 N ATOM 818 CA HIS A 91 -4.976 -7.814 -2.274 1.00 0.00 C ATOM 819 C HIS A 91 -3.627 -7.113 -2.362 1.00 0.00 C ATOM 820 O HIS A 91 -2.950 -7.172 -3.388 1.00 0.00 O ATOM 821 CB HIS A 91 -6.095 -6.854 -2.680 1.00 0.00 C ATOM 822 CG HIS A 91 -7.188 -7.508 -3.466 1.00 0.00 C ATOM 823 ND1 HIS A 91 -8.429 -6.931 -3.582 1.00 0.00 N ATOM 824 CD2 HIS A 91 -7.178 -8.680 -4.145 1.00 0.00 C ATOM 825 CE1 HIS A 91 -9.145 -7.758 -4.323 1.00 0.00 C ATOM 826 NE2 HIS A 91 -8.428 -8.833 -4.688 1.00 0.00 N ATOM 0 H HIS A 91 -6.081 -8.006 -0.504 1.00 0.00 H new ATOM 0 HA HIS A 91 -4.971 -8.661 -2.960 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -6.522 -6.406 -1.783 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -5.670 -6.042 -3.270 1.00 0.00 H new ATOM 0 HD1 HIS A 91 -8.735 -6.046 -3.179 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -6.346 -9.362 -4.240 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -10.175 -7.591 -4.600 1.00 0.00 H new ATOM 834 N SER A 92 -3.237 -6.457 -1.275 1.00 0.00 N ATOM 835 CA SER A 92 -1.961 -5.754 -1.231 1.00 0.00 C ATOM 836 C SER A 92 -0.809 -6.727 -1.459 1.00 0.00 C ATOM 837 O SER A 92 0.159 -6.412 -2.154 1.00 0.00 O ATOM 838 CB SER A 92 -1.790 -5.046 0.115 1.00 0.00 C ATOM 839 OG SER A 92 -3.038 -4.602 0.620 1.00 0.00 O ATOM 0 H SER A 92 -3.784 -6.397 -0.416 1.00 0.00 H new ATOM 0 HA SER A 92 -1.952 -5.008 -2.025 1.00 0.00 H new ATOM 0 HB2 SER A 92 -1.326 -5.725 0.830 1.00 0.00 H new ATOM 0 HB3 SER A 92 -1.118 -4.196 -0.001 1.00 0.00 H new ATOM 0 HG SER A 92 -3.014 -4.604 1.600 1.00 0.00 H new ATOM 845 N THR A 93 -0.925 -7.917 -0.876 1.00 0.00 N ATOM 846 CA THR A 93 0.103 -8.940 -1.020 1.00 0.00 C ATOM 847 C THR A 93 0.119 -9.485 -2.444 1.00 0.00 C ATOM 848 O THR A 93 1.173 -9.573 -3.075 1.00 0.00 O ATOM 849 CB THR A 93 -0.129 -10.077 -0.023 1.00 0.00 C ATOM 850 OG1 THR A 93 -0.948 -9.644 1.050 1.00 0.00 O ATOM 851 CG2 THR A 93 1.151 -10.624 0.568 1.00 0.00 C ATOM 0 H THR A 93 -1.720 -8.195 -0.300 1.00 0.00 H new ATOM 0 HA THR A 93 1.071 -8.484 -0.810 1.00 0.00 H new ATOM 0 HB THR A 93 -0.613 -10.869 -0.595 1.00 0.00 H new ATOM 0 HG1 THR A 93 -0.527 -8.879 1.494 1.00 0.00 H new ATOM 0 HG21 THR A 93 0.915 -11.427 1.266 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.784 -11.012 -0.230 1.00 0.00 H new ATOM 0 HG23 THR A 93 1.678 -9.828 1.095 1.00 0.00 H new ATOM 859 N ILE A 94 -1.058 -9.841 -2.950 1.00 0.00 N ATOM 860 CA ILE A 94 -1.168 -10.365 -4.307 1.00 0.00 C ATOM 861 C ILE A 94 -0.626 -9.355 -5.308 1.00 0.00 C ATOM 862 O ILE A 94 0.194 -9.689 -6.164 1.00 0.00 O ATOM 863 CB ILE A 94 -2.623 -10.709 -4.685 1.00 0.00 C ATOM 864 CG1 ILE A 94 -3.351 -11.359 -3.504 1.00 0.00 C ATOM 865 CG2 ILE A 94 -2.647 -11.624 -5.902 1.00 0.00 C ATOM 866 CD1 ILE A 94 -4.702 -11.943 -3.862 1.00 0.00 C ATOM 0 H ILE A 94 -1.942 -9.777 -2.446 1.00 0.00 H new ATOM 0 HA ILE A 94 -0.581 -11.283 -4.338 1.00 0.00 H new ATOM 0 HB ILE A 94 -3.144 -9.785 -4.935 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -2.722 -12.149 -3.092 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -3.484 -10.615 -2.718 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -3.680 -11.860 -6.159 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -2.169 -11.123 -6.744 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -2.110 -12.545 -5.675 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -5.154 -12.385 -2.974 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -5.349 -11.154 -4.245 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -4.576 -12.711 -4.625 1.00 0.00 H new ATOM 878 N HIS A 95 -1.081 -8.113 -5.181 1.00 0.00 N ATOM 879 CA HIS A 95 -0.631 -7.044 -6.063 1.00 0.00 C ATOM 880 C HIS A 95 0.882 -6.881 -5.960 1.00 0.00 C ATOM 881 O HIS A 95 1.562 -6.610 -6.950 1.00 0.00 O ATOM 882 CB HIS A 95 -1.328 -5.726 -5.704 1.00 0.00 C ATOM 883 CG HIS A 95 -0.756 -4.529 -6.404 1.00 0.00 C ATOM 884 ND1 HIS A 95 -1.428 -3.804 -7.362 1.00 0.00 N ATOM 885 CD2 HIS A 95 0.458 -3.936 -6.269 1.00 0.00 C ATOM 886 CE1 HIS A 95 -0.621 -2.814 -7.770 1.00 0.00 C ATOM 887 NE2 HIS A 95 0.536 -2.850 -7.137 1.00 0.00 N ATOM 0 H HIS A 95 -1.760 -7.823 -4.477 1.00 0.00 H new ATOM 0 HA HIS A 95 -0.890 -7.307 -7.089 1.00 0.00 H new ATOM 0 HB2 HIS A 95 -2.387 -5.807 -5.949 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -1.261 -5.572 -4.627 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -2.372 -3.987 -7.701 1.00 0.00 H new ATOM 0 HD2 HIS A 95 1.239 -4.256 -5.595 1.00 0.00 H new ATOM 0 HE1 HIS A 95 -0.884 -2.082 -8.519 1.00 0.00 H new ATOM 895 N SER A 96 1.398 -7.051 -4.747 1.00 0.00 N ATOM 896 CA SER A 96 2.827 -6.927 -4.499 1.00 0.00 C ATOM 897 C SER A 96 3.618 -7.961 -5.296 1.00 0.00 C ATOM 898 O SER A 96 4.673 -7.657 -5.846 1.00 0.00 O ATOM 899 CB SER A 96 3.119 -7.083 -3.004 1.00 0.00 C ATOM 900 OG SER A 96 4.506 -7.253 -2.766 1.00 0.00 O ATOM 0 H SER A 96 0.845 -7.275 -3.920 1.00 0.00 H new ATOM 0 HA SER A 96 3.140 -5.935 -4.825 1.00 0.00 H new ATOM 0 HB2 SER A 96 2.761 -6.204 -2.468 1.00 0.00 H new ATOM 0 HB3 SER A 96 2.573 -7.941 -2.612 1.00 0.00 H new ATOM 0 HG SER A 96 5.016 -6.703 -3.396 1.00 0.00 H new ATOM 906 N GLN A 97 3.116 -9.190 -5.348 1.00 0.00 N ATOM 907 CA GLN A 97 3.808 -10.252 -6.072 1.00 0.00 C ATOM 908 C GLN A 97 3.743 -10.045 -7.586 1.00 0.00 C ATOM 909 O GLN A 97 4.764 -10.110 -8.272 1.00 0.00 O ATOM 910 CB GLN A 97 3.205 -11.614 -5.715 1.00 0.00 C ATOM 911 CG GLN A 97 3.707 -12.176 -4.395 1.00 0.00 C ATOM 912 CD GLN A 97 3.172 -11.415 -3.199 1.00 0.00 C ATOM 913 OE1 GLN A 97 2.274 -11.883 -2.501 1.00 0.00 O ATOM 914 NE2 GLN A 97 3.724 -10.232 -2.960 1.00 0.00 N ATOM 0 H GLN A 97 2.243 -9.474 -4.904 1.00 0.00 H new ATOM 0 HA GLN A 97 4.855 -10.222 -5.772 1.00 0.00 H new ATOM 0 HB2 GLN A 97 2.120 -11.521 -5.671 1.00 0.00 H new ATOM 0 HB3 GLN A 97 3.432 -12.322 -6.512 1.00 0.00 H new ATOM 0 HG2 GLN A 97 3.415 -13.223 -4.315 1.00 0.00 H new ATOM 0 HG3 GLN A 97 4.797 -12.147 -4.382 1.00 0.00 H new ATOM 0 HE21 GLN A 97 4.467 -9.884 -3.566 1.00 0.00 H new ATOM 0 HE22 GLN A 97 3.406 -9.671 -2.170 1.00 0.00 H new ATOM 923 N GLU A 98 2.543 -9.800 -8.104 1.00 0.00 N ATOM 924 CA GLU A 98 2.358 -9.603 -9.540 1.00 0.00 C ATOM 925 C GLU A 98 3.254 -8.491 -10.080 1.00 0.00 C ATOM 926 O GLU A 98 3.921 -8.666 -11.100 1.00 0.00 O ATOM 927 CB GLU A 98 0.892 -9.294 -9.856 1.00 0.00 C ATOM 928 CG GLU A 98 0.372 -8.035 -9.184 1.00 0.00 C ATOM 929 CD GLU A 98 -1.090 -7.773 -9.492 1.00 0.00 C ATOM 930 OE1 GLU A 98 -1.788 -8.721 -9.908 1.00 0.00 O ATOM 931 OE2 GLU A 98 -1.535 -6.620 -9.316 1.00 0.00 O ATOM 0 H GLU A 98 1.687 -9.733 -7.554 1.00 0.00 H new ATOM 0 HA GLU A 98 2.643 -10.532 -10.034 1.00 0.00 H new ATOM 0 HB2 GLU A 98 0.776 -9.193 -10.935 1.00 0.00 H new ATOM 0 HB3 GLU A 98 0.277 -10.140 -9.547 1.00 0.00 H new ATOM 0 HG2 GLU A 98 0.503 -8.122 -8.105 1.00 0.00 H new ATOM 0 HG3 GLU A 98 0.967 -7.181 -9.509 1.00 0.00 H new ATOM 938 N THR A 99 3.263 -7.351 -9.403 1.00 0.00 N ATOM 939 CA THR A 99 4.079 -6.221 -9.835 1.00 0.00 C ATOM 940 C THR A 99 5.405 -6.164 -9.081 1.00 0.00 C ATOM 941 O THR A 99 6.141 -5.184 -9.188 1.00 0.00 O ATOM 942 CB THR A 99 3.317 -4.910 -9.636 1.00 0.00 C ATOM 943 OG1 THR A 99 2.898 -4.775 -8.290 1.00 0.00 O ATOM 944 CG2 THR A 99 2.091 -4.787 -10.514 1.00 0.00 C ATOM 0 H THR A 99 2.718 -7.183 -8.557 1.00 0.00 H new ATOM 0 HA THR A 99 4.296 -6.359 -10.894 1.00 0.00 H new ATOM 0 HB THR A 99 4.019 -4.124 -9.913 1.00 0.00 H new ATOM 0 HG1 THR A 99 2.160 -5.395 -8.113 1.00 0.00 H new ATOM 0 HG21 THR A 99 1.599 -3.834 -10.321 1.00 0.00 H new ATOM 0 HG22 THR A 99 2.387 -4.837 -11.562 1.00 0.00 H new ATOM 0 HG23 THR A 99 1.402 -5.602 -10.293 1.00 0.00 H new ATOM 952 N LYS A 100 5.711 -7.209 -8.318 1.00 0.00 N ATOM 953 CA LYS A 100 6.954 -7.249 -7.555 1.00 0.00 C ATOM 954 C LYS A 100 7.082 -6.029 -6.640 1.00 0.00 C ATOM 955 O LYS A 100 8.183 -5.668 -6.225 1.00 0.00 O ATOM 956 CB LYS A 100 8.154 -7.317 -8.501 1.00 0.00 C ATOM 957 CG LYS A 100 8.265 -8.635 -9.249 1.00 0.00 C ATOM 958 CD LYS A 100 9.261 -9.571 -8.584 1.00 0.00 C ATOM 959 CE LYS A 100 9.841 -10.565 -9.578 1.00 0.00 C ATOM 960 NZ LYS A 100 10.914 -9.955 -10.411 1.00 0.00 N ATOM 0 H LYS A 100 5.120 -8.034 -8.212 1.00 0.00 H new ATOM 0 HA LYS A 100 6.935 -8.143 -6.932 1.00 0.00 H new ATOM 0 HB2 LYS A 100 8.083 -6.504 -9.223 1.00 0.00 H new ATOM 0 HB3 LYS A 100 9.067 -7.156 -7.928 1.00 0.00 H new ATOM 0 HG2 LYS A 100 7.287 -9.114 -9.292 1.00 0.00 H new ATOM 0 HG3 LYS A 100 8.572 -8.446 -10.278 1.00 0.00 H new ATOM 0 HD2 LYS A 100 10.067 -8.989 -8.138 1.00 0.00 H new ATOM 0 HD3 LYS A 100 8.770 -10.110 -7.773 1.00 0.00 H new ATOM 0 HE2 LYS A 100 10.243 -11.424 -9.040 1.00 0.00 H new ATOM 0 HE3 LYS A 100 9.047 -10.937 -10.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 11.283 -10.665 -11.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 10.525 -9.151 -10.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 11.684 -9.623 -9.796 1.00 0.00 H new ATOM 974 N HIS A 101 5.948 -5.409 -6.318 1.00 0.00 N ATOM 975 CA HIS A 101 5.935 -4.243 -5.439 1.00 0.00 C ATOM 976 C HIS A 101 5.847 -4.687 -3.984 1.00 0.00 C ATOM 977 O HIS A 101 4.761 -4.957 -3.475 1.00 0.00 O ATOM 978 CB HIS A 101 4.749 -3.332 -5.775 1.00 0.00 C ATOM 979 CG HIS A 101 4.814 -2.732 -7.144 1.00 0.00 C ATOM 980 ND1 HIS A 101 3.758 -2.025 -7.669 1.00 0.00 N ATOM 981 CD2 HIS A 101 5.821 -2.760 -8.050 1.00 0.00 C ATOM 982 CE1 HIS A 101 4.144 -1.640 -8.873 1.00 0.00 C ATOM 983 NE2 HIS A 101 5.388 -2.061 -9.147 1.00 0.00 N ATOM 0 H HIS A 101 5.028 -5.695 -6.653 1.00 0.00 H new ATOM 0 HA HIS A 101 6.860 -3.686 -5.589 1.00 0.00 H new ATOM 0 HB2 HIS A 101 3.826 -3.905 -5.684 1.00 0.00 H new ATOM 0 HB3 HIS A 101 4.700 -2.529 -5.039 1.00 0.00 H new ATOM 0 HD1 HIS A 101 2.861 -1.836 -7.221 1.00 0.00 H new ATOM 0 HD2 HIS A 101 6.781 -3.241 -7.931 1.00 0.00 H new ATOM 0 HE1 HIS A 101 3.535 -1.060 -9.551 1.00 0.00 H new ATOM 991 N TYR A 102 6.996 -4.770 -3.321 1.00 0.00 N ATOM 992 CA TYR A 102 7.045 -5.198 -1.926 1.00 0.00 C ATOM 993 C TYR A 102 6.895 -4.020 -0.967 1.00 0.00 C ATOM 994 O TYR A 102 7.388 -4.064 0.160 1.00 0.00 O ATOM 995 CB TYR A 102 8.362 -5.918 -1.641 1.00 0.00 C ATOM 996 CG TYR A 102 8.758 -6.910 -2.710 1.00 0.00 C ATOM 997 CD1 TYR A 102 9.869 -6.688 -3.513 1.00 0.00 C ATOM 998 CD2 TYR A 102 8.020 -8.069 -2.915 1.00 0.00 C ATOM 999 CE1 TYR A 102 10.234 -7.593 -4.491 1.00 0.00 C ATOM 1000 CE2 TYR A 102 8.379 -8.978 -3.888 1.00 0.00 C ATOM 1001 CZ TYR A 102 9.486 -8.736 -4.675 1.00 0.00 C ATOM 1002 OH TYR A 102 9.845 -9.641 -5.647 1.00 0.00 O ATOM 0 H TYR A 102 7.905 -4.547 -3.726 1.00 0.00 H new ATOM 0 HA TYR A 102 6.209 -5.878 -1.765 1.00 0.00 H new ATOM 0 HB2 TYR A 102 9.155 -5.177 -1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 102 8.282 -6.439 -0.687 1.00 0.00 H new ATOM 0 HD1 TYR A 102 10.457 -5.793 -3.371 1.00 0.00 H new ATOM 0 HD2 TYR A 102 7.151 -8.261 -2.303 1.00 0.00 H new ATOM 0 HE1 TYR A 102 11.101 -7.406 -5.108 1.00 0.00 H new ATOM 0 HE2 TYR A 102 7.796 -9.875 -4.033 1.00 0.00 H new ATOM 0 HH TYR A 102 9.214 -10.391 -5.645 1.00 0.00 H new ATOM 1012 N LEU A 103 6.218 -2.967 -1.412 1.00 0.00 N ATOM 1013 CA LEU A 103 6.017 -1.790 -0.578 1.00 0.00 C ATOM 1014 C LEU A 103 4.544 -1.408 -0.515 1.00 0.00 C ATOM 1015 O LEU A 103 3.937 -1.055 -1.526 1.00 0.00 O ATOM 1016 CB LEU A 103 6.839 -0.617 -1.108 1.00 0.00 C ATOM 1017 CG LEU A 103 8.354 -0.793 -1.004 1.00 0.00 C ATOM 1018 CD1 LEU A 103 8.761 -1.060 0.436 1.00 0.00 C ATOM 1019 CD2 LEU A 103 8.824 -1.921 -1.911 1.00 0.00 C ATOM 0 H LEU A 103 5.801 -2.905 -2.341 1.00 0.00 H new ATOM 0 HA LEU A 103 6.351 -2.032 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 103 6.578 -0.452 -2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 103 6.554 0.283 -0.563 1.00 0.00 H new ATOM 0 HG LEU A 103 8.832 0.131 -1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 103 9.843 -1.183 0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 103 8.459 -0.220 1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 103 8.274 -1.969 0.789 1.00 0.00 H new ATOM 0 HD21 LEU A 103 9.905 -2.032 -1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 103 8.339 -2.851 -1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 103 8.565 -1.689 -2.944 1.00 0.00 H new ATOM 1031 N THR A 104 3.977 -1.479 0.683 1.00 0.00 N ATOM 1032 CA THR A 104 2.574 -1.139 0.887 1.00 0.00 C ATOM 1033 C THR A 104 2.405 -0.290 2.142 1.00 0.00 C ATOM 1034 O THR A 104 2.937 -0.620 3.200 1.00 0.00 O ATOM 1035 CB THR A 104 1.729 -2.410 0.997 1.00 0.00 C ATOM 1036 OG1 THR A 104 0.356 -2.089 1.128 1.00 0.00 O ATOM 1037 CG2 THR A 104 2.111 -3.283 2.172 1.00 0.00 C ATOM 0 H THR A 104 4.468 -1.769 1.529 1.00 0.00 H new ATOM 0 HA THR A 104 2.233 -0.562 0.027 1.00 0.00 H new ATOM 0 HB THR A 104 1.919 -2.964 0.078 1.00 0.00 H new ATOM 0 HG1 THR A 104 -0.121 -2.849 1.522 1.00 0.00 H new ATOM 0 HG21 THR A 104 1.473 -4.167 2.191 1.00 0.00 H new ATOM 0 HG22 THR A 104 3.153 -3.589 2.074 1.00 0.00 H new ATOM 0 HG23 THR A 104 1.983 -2.723 3.098 1.00 0.00 H new ATOM 1045 N VAL A 105 1.667 0.808 2.018 1.00 0.00 N ATOM 1046 CA VAL A 105 1.440 1.701 3.146 1.00 0.00 C ATOM 1047 C VAL A 105 -0.046 1.826 3.466 1.00 0.00 C ATOM 1048 O VAL A 105 -0.837 2.275 2.636 1.00 0.00 O ATOM 1049 CB VAL A 105 2.018 3.105 2.877 1.00 0.00 C ATOM 1050 CG1 VAL A 105 1.333 3.750 1.680 1.00 0.00 C ATOM 1051 CG2 VAL A 105 1.889 3.986 4.112 1.00 0.00 C ATOM 0 H VAL A 105 1.217 1.099 1.150 1.00 0.00 H new ATOM 0 HA VAL A 105 1.953 1.262 4.001 1.00 0.00 H new ATOM 0 HB VAL A 105 3.078 2.998 2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 105 1.756 4.740 1.508 1.00 0.00 H new ATOM 0 HG12 VAL A 105 1.487 3.131 0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.265 3.841 1.878 1.00 0.00 H new ATOM 0 HG21 VAL A 105 2.303 4.972 3.900 1.00 0.00 H new ATOM 0 HG22 VAL A 105 0.837 4.084 4.381 1.00 0.00 H new ATOM 0 HG23 VAL A 105 2.434 3.534 4.940 1.00 0.00 H new ATOM 1061 N ASN A 106 -0.415 1.432 4.681 1.00 0.00 N ATOM 1062 CA ASN A 106 -1.804 1.506 5.118 1.00 0.00 C ATOM 1063 C ASN A 106 -2.196 2.951 5.401 1.00 0.00 C ATOM 1064 O ASN A 106 -1.592 3.612 6.242 1.00 0.00 O ATOM 1065 CB ASN A 106 -2.021 0.649 6.368 1.00 0.00 C ATOM 1066 CG ASN A 106 -0.935 0.851 7.406 1.00 0.00 C ATOM 1067 OD1 ASN A 106 -0.964 1.813 8.173 1.00 0.00 O ATOM 1068 ND2 ASN A 106 0.033 -0.057 7.432 1.00 0.00 N ATOM 0 H ASN A 106 0.228 1.059 5.379 1.00 0.00 H new ATOM 0 HA ASN A 106 -2.435 1.121 4.317 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -2.989 0.891 6.807 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -2.055 -0.402 6.082 1.00 0.00 H new ATOM 0 HD21 ASN A 106 0.793 0.027 8.107 1.00 0.00 H new ATOM 0 HD22 ASN A 106 0.017 -0.839 6.777 1.00 0.00 H new ATOM 1075 N LEU A 107 -3.204 3.438 4.687 1.00 0.00 N ATOM 1076 CA LEU A 107 -3.667 4.810 4.860 1.00 0.00 C ATOM 1077 C LEU A 107 -4.418 4.988 6.180 1.00 0.00 C ATOM 1078 O LEU A 107 -4.673 6.112 6.610 1.00 0.00 O ATOM 1079 CB LEU A 107 -4.567 5.214 3.691 1.00 0.00 C ATOM 1080 CG LEU A 107 -4.095 4.725 2.317 1.00 0.00 C ATOM 1081 CD1 LEU A 107 -5.122 3.788 1.699 1.00 0.00 C ATOM 1082 CD2 LEU A 107 -3.822 5.904 1.395 1.00 0.00 C ATOM 0 H LEU A 107 -3.716 2.905 3.984 1.00 0.00 H new ATOM 0 HA LEU A 107 -2.789 5.456 4.883 1.00 0.00 H new ATOM 0 HB2 LEU A 107 -5.570 4.829 3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 107 -4.643 6.301 3.668 1.00 0.00 H new ATOM 0 HG LEU A 107 -3.165 4.172 2.451 1.00 0.00 H new ATOM 0 HD11 LEU A 107 -4.768 3.452 0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 107 -5.266 2.925 2.350 1.00 0.00 H new ATOM 0 HD13 LEU A 107 -6.069 4.314 1.580 1.00 0.00 H new ATOM 0 HD21 LEU A 107 -3.488 5.537 0.424 1.00 0.00 H new ATOM 0 HD22 LEU A 107 -4.735 6.486 1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 107 -3.047 6.535 1.831 1.00 0.00 H new ATOM 1094 N THR A 108 -4.778 3.875 6.811 1.00 0.00 N ATOM 1095 CA THR A 108 -5.508 3.914 8.074 1.00 0.00 C ATOM 1096 C THR A 108 -4.571 4.129 9.261 1.00 0.00 C ATOM 1097 O THR A 108 -4.961 4.721 10.268 1.00 0.00 O ATOM 1098 CB THR A 108 -6.308 2.622 8.257 1.00 0.00 C ATOM 1099 OG1 THR A 108 -5.927 1.654 7.294 1.00 0.00 O ATOM 1100 CG2 THR A 108 -7.802 2.827 8.134 1.00 0.00 C ATOM 0 H THR A 108 -4.577 2.935 6.469 1.00 0.00 H new ATOM 0 HA THR A 108 -6.193 4.761 8.038 1.00 0.00 H new ATOM 0 HB THR A 108 -6.083 2.281 9.268 1.00 0.00 H new ATOM 0 HG1 THR A 108 -6.701 1.423 6.739 1.00 0.00 H new ATOM 0 HG21 THR A 108 -8.313 1.874 8.274 1.00 0.00 H new ATOM 0 HG22 THR A 108 -8.136 3.533 8.895 1.00 0.00 H new ATOM 0 HG23 THR A 108 -8.035 3.222 7.145 1.00 0.00 H new ATOM 1108 N THR A 109 -3.338 3.645 9.143 1.00 0.00 N ATOM 1109 CA THR A 109 -2.357 3.788 10.217 1.00 0.00 C ATOM 1110 C THR A 109 -1.166 4.643 9.781 1.00 0.00 C ATOM 1111 O THR A 109 -0.323 5.007 10.602 1.00 0.00 O ATOM 1112 CB THR A 109 -1.869 2.411 10.679 1.00 0.00 C ATOM 1113 OG1 THR A 109 -2.664 1.381 10.120 1.00 0.00 O ATOM 1114 CG2 THR A 109 -1.892 2.243 12.183 1.00 0.00 C ATOM 0 H THR A 109 -2.994 3.152 8.319 1.00 0.00 H new ATOM 0 HA THR A 109 -2.849 4.294 11.047 1.00 0.00 H new ATOM 0 HB THR A 109 -0.837 2.341 10.336 1.00 0.00 H new ATOM 0 HG1 THR A 109 -2.480 1.311 9.160 1.00 0.00 H new ATOM 0 HG21 THR A 109 -1.535 1.247 12.443 1.00 0.00 H new ATOM 0 HG22 THR A 109 -1.247 2.992 12.643 1.00 0.00 H new ATOM 0 HG23 THR A 109 -2.911 2.370 12.548 1.00 0.00 H new ATOM 1122 N LEU A 110 -1.099 4.961 8.492 1.00 0.00 N ATOM 1123 CA LEU A 110 -0.009 5.771 7.958 1.00 0.00 C ATOM 1124 C LEU A 110 1.336 5.075 8.151 1.00 0.00 C ATOM 1125 O LEU A 110 2.367 5.730 8.304 1.00 0.00 O ATOM 1126 CB LEU A 110 0.011 7.144 8.632 1.00 0.00 C ATOM 1127 CG LEU A 110 -0.873 8.203 7.969 1.00 0.00 C ATOM 1128 CD1 LEU A 110 -0.735 9.537 8.685 1.00 0.00 C ATOM 1129 CD2 LEU A 110 -0.516 8.346 6.497 1.00 0.00 C ATOM 0 H LEU A 110 -1.787 4.670 7.797 1.00 0.00 H new ATOM 0 HA LEU A 110 -0.178 5.901 6.889 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -0.303 7.028 9.669 1.00 0.00 H new ATOM 0 HB3 LEU A 110 1.038 7.509 8.649 1.00 0.00 H new ATOM 0 HG LEU A 110 -1.912 7.881 8.042 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -1.371 10.278 8.200 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -1.038 9.424 9.726 1.00 0.00 H new ATOM 0 HD13 LEU A 110 0.303 9.867 8.643 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -1.153 9.103 6.040 1.00 0.00 H new ATOM 0 HD22 LEU A 110 0.528 8.646 6.403 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -0.666 7.392 5.992 1.00 0.00 H new ATOM 1141 N ARG A 111 1.318 3.746 8.141 1.00 0.00 N ATOM 1142 CA ARG A 111 2.538 2.962 8.315 1.00 0.00 C ATOM 1143 C ARG A 111 2.874 2.183 7.046 1.00 0.00 C ATOM 1144 O ARG A 111 1.987 1.654 6.377 1.00 0.00 O ATOM 1145 CB ARG A 111 2.386 2.002 9.496 1.00 0.00 C ATOM 1146 CG ARG A 111 2.194 2.705 10.829 1.00 0.00 C ATOM 1147 CD ARG A 111 2.574 1.806 11.994 1.00 0.00 C ATOM 1148 NE ARG A 111 3.191 2.555 13.086 1.00 0.00 N ATOM 1149 CZ ARG A 111 2.545 3.453 13.826 1.00 0.00 C ATOM 1150 NH1 ARG A 111 1.265 3.716 13.596 1.00 0.00 N ATOM 1151 NH2 ARG A 111 3.181 4.090 14.801 1.00 0.00 N ATOM 0 H ARG A 111 0.473 3.189 8.014 1.00 0.00 H new ATOM 0 HA ARG A 111 3.357 3.651 8.519 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.534 1.347 9.314 1.00 0.00 H new ATOM 0 HB3 ARG A 111 3.270 1.367 9.553 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.800 3.611 10.854 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.154 3.015 10.931 1.00 0.00 H new ATOM 0 HD2 ARG A 111 1.685 1.295 12.362 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.264 1.036 11.648 1.00 0.00 H new ATOM 0 HE ARG A 111 4.174 2.380 13.293 1.00 0.00 H new ATOM 0 HH11 ARG A 111 0.771 3.229 12.849 1.00 0.00 H new ATOM 0 HH12 ARG A 111 0.775 4.405 14.167 1.00 0.00 H new ATOM 0 HH21 ARG A 111 4.165 3.891 14.983 1.00 0.00 H new ATOM 0 HH22 ARG A 111 2.686 4.778 15.368 1.00 0.00 H new ATOM 1165 N VAL A 112 4.163 2.117 6.724 1.00 0.00 N ATOM 1166 CA VAL A 112 4.622 1.403 5.537 1.00 0.00 C ATOM 1167 C VAL A 112 5.098 -0.004 5.888 1.00 0.00 C ATOM 1168 O VAL A 112 5.581 -0.247 6.993 1.00 0.00 O ATOM 1169 CB VAL A 112 5.765 2.159 4.831 1.00 0.00 C ATOM 1170 CG1 VAL A 112 6.124 1.483 3.517 1.00 0.00 C ATOM 1171 CG2 VAL A 112 5.385 3.615 4.604 1.00 0.00 C ATOM 0 H VAL A 112 4.908 2.550 7.269 1.00 0.00 H new ATOM 0 HA VAL A 112 3.769 1.336 4.861 1.00 0.00 H new ATOM 0 HB VAL A 112 6.643 2.134 5.477 1.00 0.00 H new ATOM 0 HG11 VAL A 112 6.933 2.032 3.034 1.00 0.00 H new ATOM 0 HG12 VAL A 112 6.445 0.459 3.710 1.00 0.00 H new ATOM 0 HG13 VAL A 112 5.252 1.472 2.863 1.00 0.00 H new ATOM 0 HG21 VAL A 112 6.205 4.131 4.105 1.00 0.00 H new ATOM 0 HG22 VAL A 112 4.492 3.665 3.981 1.00 0.00 H new ATOM 0 HG23 VAL A 112 5.186 4.093 5.563 1.00 0.00 H new ATOM 1181 N TRP A 113 4.956 -0.925 4.941 1.00 0.00 N ATOM 1182 CA TRP A 113 5.369 -2.309 5.151 1.00 0.00 C ATOM 1183 C TRP A 113 6.224 -2.812 3.990 1.00 0.00 C ATOM 1184 O TRP A 113 5.963 -2.494 2.828 1.00 0.00 O ATOM 1185 CB TRP A 113 4.141 -3.207 5.324 1.00 0.00 C ATOM 1186 CG TRP A 113 4.482 -4.652 5.530 1.00 0.00 C ATOM 1187 CD1 TRP A 113 4.483 -5.637 4.585 1.00 0.00 C ATOM 1188 CD2 TRP A 113 4.871 -5.275 6.759 1.00 0.00 C ATOM 1189 NE1 TRP A 113 4.850 -6.834 5.151 1.00 0.00 N ATOM 1190 CE2 TRP A 113 5.092 -6.638 6.486 1.00 0.00 C ATOM 1191 CE3 TRP A 113 5.055 -4.812 8.066 1.00 0.00 C ATOM 1192 CZ2 TRP A 113 5.487 -7.541 7.469 1.00 0.00 C ATOM 1193 CZ3 TRP A 113 5.446 -5.709 9.041 1.00 0.00 C ATOM 1194 CH2 TRP A 113 5.659 -7.060 8.739 1.00 0.00 C ATOM 0 H TRP A 113 4.558 -0.739 4.020 1.00 0.00 H new ATOM 0 HA TRP A 113 5.971 -2.346 6.059 1.00 0.00 H new ATOM 0 HB2 TRP A 113 3.560 -2.854 6.176 1.00 0.00 H new ATOM 0 HB3 TRP A 113 3.505 -3.114 4.443 1.00 0.00 H new ATOM 0 HD1 TRP A 113 4.232 -5.496 3.544 1.00 0.00 H new ATOM 0 HE1 TRP A 113 4.929 -7.723 4.658 1.00 0.00 H new ATOM 0 HE3 TRP A 113 4.894 -3.772 8.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 113 5.652 -8.583 7.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 113 5.590 -5.363 10.054 1.00 0.00 H new ATOM 0 HH2 TRP A 113 5.965 -7.736 9.524 1.00 0.00 H new ATOM 1205 N CYS A 114 7.242 -3.603 4.317 1.00 0.00 N ATOM 1206 CA CYS A 114 8.142 -4.163 3.313 1.00 0.00 C ATOM 1207 C CYS A 114 8.066 -5.689 3.314 1.00 0.00 C ATOM 1208 O CYS A 114 8.470 -6.339 4.281 1.00 0.00 O ATOM 1209 CB CYS A 114 9.577 -3.711 3.584 1.00 0.00 C ATOM 1210 SG CYS A 114 10.724 -4.060 2.232 1.00 0.00 S ATOM 0 H CYS A 114 7.465 -3.872 5.275 1.00 0.00 H new ATOM 0 HA CYS A 114 7.833 -3.801 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 114 9.579 -2.639 3.781 1.00 0.00 H new ATOM 0 HB3 CYS A 114 9.937 -4.202 4.488 1.00 0.00 H new ATOM 0 HG CYS A 114 11.662 -3.160 2.216 1.00 0.00 H new ATOM 1215 N TYR A 115 7.537 -6.255 2.231 1.00 0.00 N ATOM 1216 CA TYR A 115 7.398 -7.704 2.110 1.00 0.00 C ATOM 1217 C TYR A 115 8.755 -8.390 1.967 1.00 0.00 C ATOM 1218 O TYR A 115 8.997 -9.437 2.568 1.00 0.00 O ATOM 1219 CB TYR A 115 6.514 -8.059 0.911 1.00 0.00 C ATOM 1220 CG TYR A 115 5.035 -7.869 1.168 1.00 0.00 C ATOM 1221 CD1 TYR A 115 4.317 -6.884 0.502 1.00 0.00 C ATOM 1222 CD2 TYR A 115 4.357 -8.678 2.071 1.00 0.00 C ATOM 1223 CE1 TYR A 115 2.965 -6.709 0.730 1.00 0.00 C ATOM 1224 CE2 TYR A 115 3.005 -8.509 2.304 1.00 0.00 C ATOM 1225 CZ TYR A 115 2.315 -7.524 1.632 1.00 0.00 C ATOM 1226 OH TYR A 115 0.968 -7.353 1.861 1.00 0.00 O ATOM 0 H TYR A 115 7.197 -5.731 1.424 1.00 0.00 H new ATOM 0 HA TYR A 115 6.929 -8.063 3.026 1.00 0.00 H new ATOM 0 HB2 TYR A 115 6.808 -7.445 0.060 1.00 0.00 H new ATOM 0 HB3 TYR A 115 6.695 -9.097 0.632 1.00 0.00 H new ATOM 0 HD1 TYR A 115 4.823 -6.244 -0.206 1.00 0.00 H new ATOM 0 HD2 TYR A 115 4.895 -9.451 2.599 1.00 0.00 H new ATOM 0 HE1 TYR A 115 2.421 -5.938 0.204 1.00 0.00 H new ATOM 0 HE2 TYR A 115 2.492 -9.146 3.009 1.00 0.00 H new ATOM 0 HH TYR A 115 0.539 -7.008 1.050 1.00 0.00 H new ATOM 1236 N ALA A 116 9.635 -7.800 1.164 1.00 0.00 N ATOM 1237 CA ALA A 116 10.962 -8.363 0.940 1.00 0.00 C ATOM 1238 C ALA A 116 11.737 -8.468 2.246 1.00 0.00 C ATOM 1239 O ALA A 116 12.246 -9.533 2.596 1.00 0.00 O ATOM 1240 CB ALA A 116 11.730 -7.519 -0.065 1.00 0.00 C ATOM 0 H ALA A 116 9.453 -6.933 0.658 1.00 0.00 H new ATOM 0 HA ALA A 116 10.842 -9.368 0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 116 12.718 -7.951 -0.223 1.00 0.00 H new ATOM 0 HB2 ALA A 116 11.189 -7.497 -1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.834 -6.503 0.317 1.00 0.00 H new ATOM 1246 N CYS A 117 11.814 -7.358 2.966 1.00 0.00 N ATOM 1247 CA CYS A 117 12.518 -7.318 4.240 1.00 0.00 C ATOM 1248 C CYS A 117 11.767 -8.132 5.287 1.00 0.00 C ATOM 1249 O CYS A 117 12.367 -8.692 6.204 1.00 0.00 O ATOM 1250 CB CYS A 117 12.677 -5.874 4.716 1.00 0.00 C ATOM 1251 SG CYS A 117 14.132 -5.035 4.047 1.00 0.00 S ATOM 0 H CYS A 117 11.396 -6.470 2.688 1.00 0.00 H new ATOM 0 HA CYS A 117 13.508 -7.753 4.100 1.00 0.00 H new ATOM 0 HB2 CYS A 117 11.786 -5.311 4.439 1.00 0.00 H new ATOM 0 HB3 CYS A 117 12.734 -5.865 5.804 1.00 0.00 H new ATOM 0 HG CYS A 117 13.763 -3.950 3.433 1.00 0.00 H new ATOM 1256 N SER A 118 10.444 -8.188 5.141 1.00 0.00 N ATOM 1257 CA SER A 118 9.593 -8.928 6.068 1.00 0.00 C ATOM 1258 C SER A 118 9.414 -8.154 7.370 1.00 0.00 C ATOM 1259 O SER A 118 9.642 -8.684 8.458 1.00 0.00 O ATOM 1260 CB SER A 118 10.177 -10.315 6.355 1.00 0.00 C ATOM 1261 OG SER A 118 10.743 -10.882 5.186 1.00 0.00 O ATOM 0 H SER A 118 9.937 -7.727 4.385 1.00 0.00 H new ATOM 0 HA SER A 118 8.617 -9.054 5.600 1.00 0.00 H new ATOM 0 HB2 SER A 118 10.938 -10.239 7.131 1.00 0.00 H new ATOM 0 HB3 SER A 118 9.395 -10.970 6.739 1.00 0.00 H new ATOM 0 HG SER A 118 11.110 -11.766 5.396 1.00 0.00 H new ATOM 1267 N LYS A 119 9.008 -6.894 7.250 1.00 0.00 N ATOM 1268 CA LYS A 119 8.802 -6.048 8.420 1.00 0.00 C ATOM 1269 C LYS A 119 8.254 -4.682 8.019 1.00 0.00 C ATOM 1270 O LYS A 119 8.079 -4.394 6.835 1.00 0.00 O ATOM 1271 CB LYS A 119 10.113 -5.878 9.189 1.00 0.00 C ATOM 1272 CG LYS A 119 11.284 -5.465 8.311 1.00 0.00 C ATOM 1273 CD LYS A 119 12.437 -6.450 8.413 1.00 0.00 C ATOM 1274 CE LYS A 119 13.020 -6.484 9.816 1.00 0.00 C ATOM 1275 NZ LYS A 119 13.653 -5.188 10.188 1.00 0.00 N ATOM 0 H LYS A 119 8.816 -6.438 6.358 1.00 0.00 H new ATOM 0 HA LYS A 119 8.070 -6.536 9.064 1.00 0.00 H new ATOM 0 HB2 LYS A 119 9.973 -5.130 9.969 1.00 0.00 H new ATOM 0 HB3 LYS A 119 10.357 -6.816 9.688 1.00 0.00 H new ATOM 0 HG2 LYS A 119 10.955 -5.396 7.274 1.00 0.00 H new ATOM 0 HG3 LYS A 119 11.626 -4.472 8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 119 12.091 -7.446 8.138 1.00 0.00 H new ATOM 0 HD3 LYS A 119 13.215 -6.175 7.701 1.00 0.00 H new ATOM 0 HE2 LYS A 119 12.232 -6.721 10.531 1.00 0.00 H new ATOM 0 HE3 LYS A 119 13.760 -7.281 9.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 14.211 -5.311 11.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 14.277 -4.873 9.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 12.914 -4.474 10.349 1.00 0.00 H new ATOM 1289 N GLU A 120 7.989 -3.844 9.015 1.00 0.00 N ATOM 1290 CA GLU A 120 7.463 -2.506 8.772 1.00 0.00 C ATOM 1291 C GLU A 120 8.596 -1.506 8.571 1.00 0.00 C ATOM 1292 O GLU A 120 9.662 -1.631 9.174 1.00 0.00 O ATOM 1293 CB GLU A 120 6.578 -2.065 9.941 1.00 0.00 C ATOM 1294 CG GLU A 120 5.336 -1.300 9.510 1.00 0.00 C ATOM 1295 CD GLU A 120 4.291 -1.223 10.605 1.00 0.00 C ATOM 1296 OE1 GLU A 120 3.140 -1.639 10.357 1.00 0.00 O ATOM 1297 OE2 GLU A 120 4.623 -0.747 11.711 1.00 0.00 O ATOM 0 H GLU A 120 8.130 -4.068 10.000 1.00 0.00 H new ATOM 0 HA GLU A 120 6.864 -2.536 7.862 1.00 0.00 H new ATOM 0 HB2 GLU A 120 6.274 -2.945 10.508 1.00 0.00 H new ATOM 0 HB3 GLU A 120 7.164 -1.439 10.614 1.00 0.00 H new ATOM 0 HG2 GLU A 120 5.620 -0.291 9.212 1.00 0.00 H new ATOM 0 HG3 GLU A 120 4.903 -1.781 8.633 1.00 0.00 H new ATOM 1304 N VAL A 121 8.361 -0.514 7.719 1.00 0.00 N ATOM 1305 CA VAL A 121 9.363 0.507 7.438 1.00 0.00 C ATOM 1306 C VAL A 121 8.747 1.902 7.454 1.00 0.00 C ATOM 1307 O VAL A 121 7.528 2.052 7.537 1.00 0.00 O ATOM 1308 CB VAL A 121 10.038 0.273 6.075 1.00 0.00 C ATOM 1309 CG1 VAL A 121 10.994 -0.910 6.147 1.00 0.00 C ATOM 1310 CG2 VAL A 121 8.993 0.056 4.992 1.00 0.00 C ATOM 0 H VAL A 121 7.485 -0.395 7.211 1.00 0.00 H new ATOM 0 HA VAL A 121 10.115 0.435 8.224 1.00 0.00 H new ATOM 0 HB VAL A 121 10.615 1.162 5.819 1.00 0.00 H new ATOM 0 HG11 VAL A 121 11.462 -1.060 5.174 1.00 0.00 H new ATOM 0 HG12 VAL A 121 11.764 -0.711 6.893 1.00 0.00 H new ATOM 0 HG13 VAL A 121 10.442 -1.807 6.426 1.00 0.00 H new ATOM 0 HG21 VAL A 121 9.489 -0.108 4.035 1.00 0.00 H new ATOM 0 HG22 VAL A 121 8.387 -0.815 5.240 1.00 0.00 H new ATOM 0 HG23 VAL A 121 8.353 0.935 4.923 1.00 0.00 H new ATOM 1320 N PHE A 122 9.597 2.920 7.372 1.00 0.00 N ATOM 1321 CA PHE A 122 9.138 4.304 7.376 1.00 0.00 C ATOM 1322 C PHE A 122 9.532 5.013 6.084 1.00 0.00 C ATOM 1323 O PHE A 122 10.665 4.890 5.618 1.00 0.00 O ATOM 1324 CB PHE A 122 9.717 5.052 8.579 1.00 0.00 C ATOM 1325 CG PHE A 122 11.209 4.930 8.699 1.00 0.00 C ATOM 1326 CD1 PHE A 122 11.782 3.800 9.258 1.00 0.00 C ATOM 1327 CD2 PHE A 122 12.039 5.946 8.253 1.00 0.00 C ATOM 1328 CE1 PHE A 122 13.155 3.685 9.371 1.00 0.00 C ATOM 1329 CE2 PHE A 122 13.412 5.837 8.362 1.00 0.00 C ATOM 1330 CZ PHE A 122 13.971 4.705 8.922 1.00 0.00 C ATOM 0 H PHE A 122 10.609 2.812 7.302 1.00 0.00 H new ATOM 0 HA PHE A 122 8.050 4.299 7.449 1.00 0.00 H new ATOM 0 HB2 PHE A 122 9.452 6.106 8.503 1.00 0.00 H new ATOM 0 HB3 PHE A 122 9.255 4.672 9.490 1.00 0.00 H new ATOM 0 HD1 PHE A 122 11.149 2.999 9.610 1.00 0.00 H new ATOM 0 HD2 PHE A 122 11.607 6.834 7.815 1.00 0.00 H new ATOM 0 HE1 PHE A 122 13.589 2.799 9.810 1.00 0.00 H new ATOM 0 HE2 PHE A 122 14.047 6.636 8.010 1.00 0.00 H new ATOM 0 HZ PHE A 122 15.044 4.618 9.009 1.00 0.00 H new