USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 426 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 43 SER OG : rot 98:sc= 0.96 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 1.06 USER MOD Set 2.1: A 8 GLN : amide:sc= -0.0477 X(o=0.49,f=0.45) USER MOD Set 2.2: A 30 SER OG : rot 180:sc= 0.534 USER MOD Set 3.1: A 1 GLY N :NH3+ 160:sc= 1.32 (180deg=0) USER MOD Set 3.2: A 3 HIS : no HE2:sc= 1.03 K(o=2.4,f=-4.5) USER MOD Single : A 2 SER OG : rot -43:sc= 0.741 USER MOD Single : A 4 MET CE :methyl 177:sc= 0 (180deg=-0.0174) USER MOD Single : A 10 HIS : no HE2:sc= 0.505 K(o=0.51,f=-3.7!) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 1.31 (180deg=0.973) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.0645 USER MOD Single : A 16 CYS SG : rot -152:sc= 0.509 USER MOD Single : A 17 CYS SG : rot -30:sc= 0.326 USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= -1.54 (180deg=-2.2) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 172:sc= 0.82 USER MOD Single : A 36 THR OG1 : rot 92:sc= 1.26 USER MOD Single : A 38 GLN : amide:sc= -0.103 K(o=-0.1,f=-1.1) USER MOD Single : A 39 GLN : amide:sc=-0.00541 X(o=-0.0054,f=-0.12) USER MOD Single : A 46 SER OG : rot 75:sc= 1.63 USER MOD Single : A 54 THR OG1 : rot 95:sc= 1.25 USER MOD Single : A 55 ASN : amide:sc= 1.2 K(o=1.2,f=-0.03) USER MOD Single : A 56 GLN : amide:sc= 1.19 K(o=1.2,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.577 15.210 -11.374 1.00 0.00 N ATOM 2 CA GLY A 1 13.153 15.400 -9.974 1.00 0.00 C ATOM 3 C GLY A 1 12.249 14.255 -9.537 1.00 0.00 C ATOM 4 O GLY A 1 11.935 13.395 -10.355 1.00 0.00 O ATOM 0 H1 GLY A 1 13.894 16.119 -11.767 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.359 14.526 -11.410 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.777 14.851 -11.933 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.028 15.450 -9.325 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.626 16.348 -9.872 1.00 0.00 H new ATOM 8 N SER A 2 11.819 14.250 -8.266 1.00 0.00 N ATOM 9 CA SER A 2 10.961 13.206 -7.692 1.00 0.00 C ATOM 10 C SER A 2 11.545 11.791 -7.878 1.00 0.00 C ATOM 11 O SER A 2 10.797 10.840 -8.122 1.00 0.00 O ATOM 12 CB SER A 2 9.529 13.358 -8.242 1.00 0.00 C ATOM 13 OG SER A 2 8.669 12.423 -7.632 1.00 0.00 O ATOM 0 H SER A 2 12.062 14.983 -7.599 1.00 0.00 H new ATOM 0 HA SER A 2 10.918 13.340 -6.611 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.167 14.369 -8.058 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.529 13.211 -9.322 1.00 0.00 H new ATOM 0 HG SER A 2 9.117 11.553 -7.578 1.00 0.00 H new ATOM 19 N HIS A 3 12.873 11.653 -7.768 1.00 0.00 N ATOM 20 CA HIS A 3 13.596 10.397 -7.939 1.00 0.00 C ATOM 21 C HIS A 3 13.321 9.459 -6.749 1.00 0.00 C ATOM 22 O HIS A 3 14.152 9.325 -5.852 1.00 0.00 O ATOM 23 CB HIS A 3 15.103 10.677 -8.113 1.00 0.00 C ATOM 24 CG HIS A 3 15.469 11.709 -9.156 1.00 0.00 C ATOM 25 ND1 HIS A 3 16.583 12.519 -9.109 1.00 0.00 N ATOM 26 CD2 HIS A 3 14.781 12.020 -10.299 1.00 0.00 C ATOM 27 CE1 HIS A 3 16.560 13.307 -10.196 1.00 0.00 C ATOM 28 NE2 HIS A 3 15.465 13.062 -10.937 1.00 0.00 N ATOM 0 H HIS A 3 13.487 12.438 -7.551 1.00 0.00 H new ATOM 0 HA HIS A 3 13.245 9.895 -8.840 1.00 0.00 H new ATOM 0 HB2 HIS A 3 15.505 11.001 -7.153 1.00 0.00 H new ATOM 0 HB3 HIS A 3 15.599 9.740 -8.367 1.00 0.00 H new ATOM 0 HD1 HIS A 3 17.296 12.520 -8.380 1.00 0.00 H new ATOM 0 HD2 HIS A 3 13.874 11.547 -10.646 1.00 0.00 H new ATOM 0 HE1 HIS A 3 17.317 14.037 -10.441 1.00 0.00 H new ATOM 36 N MET A 4 12.145 8.825 -6.733 1.00 0.00 N ATOM 37 CA MET A 4 11.726 7.899 -5.691 1.00 0.00 C ATOM 38 C MET A 4 11.006 6.712 -6.321 1.00 0.00 C ATOM 39 O MET A 4 9.910 6.859 -6.860 1.00 0.00 O ATOM 40 CB MET A 4 10.826 8.613 -4.668 1.00 0.00 C ATOM 41 CG MET A 4 10.324 7.647 -3.582 1.00 0.00 C ATOM 42 SD MET A 4 11.605 6.756 -2.656 1.00 0.00 S ATOM 43 CE MET A 4 12.465 8.118 -1.827 1.00 0.00 C ATOM 0 H MET A 4 11.445 8.948 -7.465 1.00 0.00 H new ATOM 0 HA MET A 4 12.605 7.532 -5.161 1.00 0.00 H new ATOM 0 HB2 MET A 4 11.380 9.428 -4.202 1.00 0.00 H new ATOM 0 HB3 MET A 4 9.974 9.059 -5.181 1.00 0.00 H new ATOM 0 HG2 MET A 4 9.718 8.212 -2.873 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.667 6.915 -4.051 1.00 0.00 H new ATOM 0 HE1 MET A 4 13.244 7.716 -1.180 1.00 0.00 H new ATOM 0 HE2 MET A 4 12.915 8.772 -2.574 1.00 0.00 H new ATOM 0 HE3 MET A 4 11.754 8.687 -1.228 1.00 0.00 H new ATOM 53 N ALA A 5 11.615 5.533 -6.207 1.00 0.00 N ATOM 54 CA ALA A 5 10.968 4.242 -6.328 1.00 0.00 C ATOM 55 C ALA A 5 11.741 3.311 -5.397 1.00 0.00 C ATOM 56 O ALA A 5 12.968 3.400 -5.336 1.00 0.00 O ATOM 57 CB ALA A 5 11.022 3.748 -7.779 1.00 0.00 C ATOM 0 H ALA A 5 12.615 5.456 -6.020 1.00 0.00 H new ATOM 0 HA ALA A 5 9.913 4.286 -6.058 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.532 2.777 -7.851 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.511 4.462 -8.426 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.062 3.654 -8.093 1.00 0.00 H new ATOM 63 N GLU A 6 11.039 2.428 -4.685 1.00 0.00 N ATOM 64 CA GLU A 6 11.646 1.431 -3.810 1.00 0.00 C ATOM 65 C GLU A 6 11.028 0.060 -4.107 1.00 0.00 C ATOM 66 O GLU A 6 9.887 -0.009 -4.576 1.00 0.00 O ATOM 67 CB GLU A 6 11.387 1.781 -2.332 1.00 0.00 C ATOM 68 CG GLU A 6 12.024 3.096 -1.869 1.00 0.00 C ATOM 69 CD GLU A 6 11.748 3.408 -0.387 1.00 0.00 C ATOM 70 OE1 GLU A 6 10.606 3.176 0.081 1.00 0.00 O ATOM 71 OE2 GLU A 6 12.686 3.898 0.278 1.00 0.00 O ATOM 0 H GLU A 6 10.020 2.387 -4.702 1.00 0.00 H new ATOM 0 HA GLU A 6 12.721 1.413 -3.990 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.311 1.836 -2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.764 0.970 -1.708 1.00 0.00 H new ATOM 0 HG2 GLU A 6 13.101 3.048 -2.030 1.00 0.00 H new ATOM 0 HG3 GLU A 6 11.646 3.913 -2.483 1.00 0.00 H new ATOM 78 N PRO A 7 11.733 -1.041 -3.791 1.00 0.00 N ATOM 79 CA PRO A 7 11.091 -2.331 -3.606 1.00 0.00 C ATOM 80 C PRO A 7 10.280 -2.263 -2.301 1.00 0.00 C ATOM 81 O PRO A 7 10.482 -1.373 -1.473 1.00 0.00 O ATOM 82 CB PRO A 7 12.250 -3.328 -3.563 1.00 0.00 C ATOM 83 CG PRO A 7 13.367 -2.533 -2.885 1.00 0.00 C ATOM 84 CD PRO A 7 13.121 -1.094 -3.347 1.00 0.00 C ATOM 0 HA PRO A 7 10.390 -2.623 -4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 7 11.991 -4.223 -2.997 1.00 0.00 H new ATOM 0 HB3 PRO A 7 12.537 -3.655 -4.562 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.317 -2.619 -1.800 1.00 0.00 H new ATOM 0 HG3 PRO A 7 14.352 -2.888 -3.188 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.297 -0.389 -2.535 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.799 -0.824 -4.156 1.00 0.00 H new ATOM 92 N GLN A 8 9.363 -3.213 -2.108 1.00 0.00 N ATOM 93 CA GLN A 8 8.374 -3.301 -1.064 1.00 0.00 C ATOM 94 C GLN A 8 7.440 -2.089 -1.025 1.00 0.00 C ATOM 95 O GLN A 8 6.240 -2.301 -1.190 1.00 0.00 O ATOM 96 CB GLN A 8 9.044 -3.668 0.261 1.00 0.00 C ATOM 97 CG GLN A 8 9.515 -5.132 0.346 1.00 0.00 C ATOM 98 CD GLN A 8 10.641 -5.445 -0.640 1.00 0.00 C ATOM 99 OE1 GLN A 8 11.737 -4.909 -0.542 1.00 0.00 O ATOM 100 NE2 GLN A 8 10.392 -6.282 -1.640 1.00 0.00 N ATOM 0 H GLN A 8 9.299 -4.007 -2.745 1.00 0.00 H new ATOM 0 HA GLN A 8 7.688 -4.118 -1.287 1.00 0.00 H new ATOM 0 HB2 GLN A 8 9.901 -3.013 0.416 1.00 0.00 H new ATOM 0 HB3 GLN A 8 8.345 -3.475 1.075 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.856 -5.342 1.360 1.00 0.00 H new ATOM 0 HG3 GLN A 8 8.671 -5.793 0.150 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.477 -6.726 -1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.116 -6.481 -2.331 1.00 0.00 H new ATOM 109 N ARG A 9 7.913 -0.852 -0.797 1.00 0.00 N ATOM 110 CA ARG A 9 7.058 0.327 -0.793 1.00 0.00 C ATOM 111 C ARG A 9 6.306 0.447 -2.098 1.00 0.00 C ATOM 112 O ARG A 9 6.880 0.742 -3.149 1.00 0.00 O ATOM 113 CB ARG A 9 7.800 1.622 -0.482 1.00 0.00 C ATOM 114 CG ARG A 9 6.841 2.734 -0.200 1.00 0.00 C ATOM 115 CD ARG A 9 7.471 4.101 0.062 1.00 0.00 C ATOM 116 NE ARG A 9 7.440 4.481 1.487 1.00 0.00 N ATOM 117 CZ ARG A 9 7.997 3.774 2.480 1.00 0.00 C ATOM 118 NH1 ARG A 9 9.068 3.013 2.275 1.00 0.00 N ATOM 119 NH2 ARG A 9 7.410 3.800 3.675 1.00 0.00 N ATOM 0 H ARG A 9 8.896 -0.651 -0.612 1.00 0.00 H new ATOM 0 HA ARG A 9 6.349 0.180 0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.453 1.474 0.378 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.437 1.891 -1.324 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.159 2.825 -1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.239 2.459 0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.504 4.092 -0.285 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.945 4.856 -0.522 1.00 0.00 H new ATOM 0 HE ARG A 9 6.959 5.346 1.735 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.484 2.958 1.345 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.473 2.484 3.047 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.561 4.348 3.814 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.810 3.272 4.451 1.00 0.00 H new ATOM 133 N HIS A 10 5.006 0.223 -2.005 1.00 0.00 N ATOM 134 CA HIS A 10 4.106 0.214 -3.152 1.00 0.00 C ATOM 135 C HIS A 10 2.804 0.915 -2.760 1.00 0.00 C ATOM 136 O HIS A 10 2.535 1.125 -1.578 1.00 0.00 O ATOM 137 CB HIS A 10 3.864 -1.228 -3.643 1.00 0.00 C ATOM 138 CG HIS A 10 5.068 -2.042 -4.095 1.00 0.00 C ATOM 139 ND1 HIS A 10 6.343 -1.604 -4.397 1.00 0.00 N ATOM 140 CD2 HIS A 10 5.080 -3.404 -4.223 1.00 0.00 C ATOM 141 CE1 HIS A 10 7.096 -2.685 -4.675 1.00 0.00 C ATOM 142 NE2 HIS A 10 6.364 -3.806 -4.607 1.00 0.00 N ATOM 0 H HIS A 10 4.537 0.039 -1.118 1.00 0.00 H new ATOM 0 HA HIS A 10 4.555 0.755 -3.985 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.373 -1.776 -2.839 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.160 -1.184 -4.474 1.00 0.00 H new ATOM 0 HD1 HIS A 10 6.658 -0.634 -4.408 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.238 -4.060 -4.056 1.00 0.00 H new ATOM 0 HE1 HIS A 10 8.147 -2.653 -4.920 1.00 0.00 H new ATOM 150 N LYS A 11 1.983 1.283 -3.748 1.00 0.00 N ATOM 151 CA LYS A 11 0.734 2.013 -3.535 1.00 0.00 C ATOM 152 C LYS A 11 -0.363 1.343 -4.345 1.00 0.00 C ATOM 153 O LYS A 11 -0.270 1.288 -5.569 1.00 0.00 O ATOM 154 CB LYS A 11 0.868 3.504 -3.889 1.00 0.00 C ATOM 155 CG LYS A 11 1.681 4.300 -2.848 1.00 0.00 C ATOM 156 CD LYS A 11 3.038 4.804 -3.357 1.00 0.00 C ATOM 157 CE LYS A 11 2.927 5.914 -4.415 1.00 0.00 C ATOM 158 NZ LYS A 11 2.320 7.155 -3.883 1.00 0.00 N ATOM 0 H LYS A 11 2.171 1.079 -4.729 1.00 0.00 H new ATOM 0 HA LYS A 11 0.479 1.979 -2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.345 3.599 -4.864 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.126 3.942 -3.977 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.090 5.154 -2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.845 3.670 -1.974 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.618 5.176 -2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.592 3.966 -3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.920 6.139 -4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.330 5.553 -5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.423 7.919 -4.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.310 6.994 -3.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.800 7.426 -3.001 1.00 0.00 H new ATOM 172 N ILE A 12 -1.379 0.818 -3.658 1.00 0.00 N ATOM 173 CA ILE A 12 -2.469 0.061 -4.256 1.00 0.00 C ATOM 174 C ILE A 12 -3.743 0.882 -4.045 1.00 0.00 C ATOM 175 O ILE A 12 -4.289 0.950 -2.951 1.00 0.00 O ATOM 176 CB ILE A 12 -2.530 -1.369 -3.673 1.00 0.00 C ATOM 177 CG1 ILE A 12 -1.193 -2.135 -3.816 1.00 0.00 C ATOM 178 CG2 ILE A 12 -3.656 -2.155 -4.363 1.00 0.00 C ATOM 179 CD1 ILE A 12 -1.072 -3.243 -2.768 1.00 0.00 C ATOM 0 H ILE A 12 -1.464 0.912 -2.646 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.327 -0.091 -5.326 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.728 -1.275 -2.605 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.124 -2.567 -4.814 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.360 -1.440 -3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -3.700 -3.164 -3.953 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.608 -1.652 -4.193 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.460 -2.207 -5.434 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.122 -3.762 -2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.116 -2.806 -1.770 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.892 -3.951 -2.891 1.00 0.00 H new ATOM 191 N LEU A 13 -4.167 1.584 -5.089 1.00 0.00 N ATOM 192 CA LEU A 13 -5.335 2.448 -5.136 1.00 0.00 C ATOM 193 C LEU A 13 -6.618 1.604 -5.130 1.00 0.00 C ATOM 194 O LEU A 13 -7.153 1.269 -6.187 1.00 0.00 O ATOM 195 CB LEU A 13 -5.235 3.359 -6.373 1.00 0.00 C ATOM 196 CG LEU A 13 -6.089 4.635 -6.239 1.00 0.00 C ATOM 197 CD1 LEU A 13 -5.332 5.676 -5.414 1.00 0.00 C ATOM 198 CD2 LEU A 13 -6.393 5.212 -7.626 1.00 0.00 C ATOM 0 H LEU A 13 -3.671 1.562 -5.980 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.373 3.084 -4.252 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.193 3.638 -6.531 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.553 2.804 -7.255 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.025 4.382 -5.741 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.938 6.577 -5.321 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.125 5.274 -4.422 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.393 5.920 -5.910 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.997 6.113 -7.521 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.459 5.458 -8.130 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.940 4.475 -8.215 1.00 0.00 H new ATOM 210 N CYS A 14 -7.098 1.246 -3.939 1.00 0.00 N ATOM 211 CA CYS A 14 -8.409 0.634 -3.751 1.00 0.00 C ATOM 212 C CYS A 14 -9.460 1.735 -3.525 1.00 0.00 C ATOM 213 O CYS A 14 -9.168 2.930 -3.645 1.00 0.00 O ATOM 214 CB CYS A 14 -8.331 -0.374 -2.591 1.00 0.00 C ATOM 215 SG CYS A 14 -7.273 -1.765 -3.077 1.00 0.00 S ATOM 0 H CYS A 14 -6.580 1.375 -3.070 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.715 0.082 -4.639 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.930 0.109 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.329 -0.732 -2.337 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.029 -2.508 -2.039 1.00 0.00 H new ATOM 221 N VAL A 15 -10.688 1.342 -3.165 1.00 0.00 N ATOM 222 CA VAL A 15 -11.726 2.268 -2.727 1.00 0.00 C ATOM 223 C VAL A 15 -12.382 1.768 -1.438 1.00 0.00 C ATOM 224 O VAL A 15 -12.428 0.560 -1.167 1.00 0.00 O ATOM 225 CB VAL A 15 -12.774 2.529 -3.835 1.00 0.00 C ATOM 226 CG1 VAL A 15 -12.184 3.359 -4.983 1.00 0.00 C ATOM 227 CG2 VAL A 15 -13.396 1.238 -4.394 1.00 0.00 C ATOM 0 H VAL A 15 -10.986 0.366 -3.171 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.250 3.226 -2.517 1.00 0.00 H new ATOM 0 HB VAL A 15 -13.572 3.096 -3.355 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -12.948 3.523 -5.743 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -11.842 4.320 -4.599 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -11.343 2.824 -5.424 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -14.122 1.489 -5.167 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -12.613 0.612 -4.822 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -13.894 0.696 -3.590 1.00 0.00 H new ATOM 237 N CYS A 16 -12.925 2.716 -0.665 1.00 0.00 N ATOM 238 CA CYS A 16 -13.901 2.470 0.386 1.00 0.00 C ATOM 239 C CYS A 16 -15.197 2.009 -0.279 1.00 0.00 C ATOM 240 O CYS A 16 -15.908 2.823 -0.864 1.00 0.00 O ATOM 241 CB CYS A 16 -14.161 3.761 1.165 1.00 0.00 C ATOM 242 SG CYS A 16 -15.286 3.476 2.552 1.00 0.00 S ATOM 0 H CYS A 16 -12.686 3.703 -0.762 1.00 0.00 H new ATOM 0 HA CYS A 16 -13.531 1.712 1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -13.217 4.161 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -14.585 4.512 0.498 1.00 0.00 H new ATOM 0 HG CYS A 16 -15.945 4.567 2.808 1.00 0.00 H new ATOM 247 N CYS A 17 -15.520 0.721 -0.178 1.00 0.00 N ATOM 248 CA CYS A 17 -16.636 0.085 -0.876 1.00 0.00 C ATOM 249 C CYS A 17 -18.028 0.658 -0.522 1.00 0.00 C ATOM 250 O CYS A 17 -19.011 0.235 -1.128 1.00 0.00 O ATOM 251 CB CYS A 17 -16.510 -1.428 -0.627 1.00 0.00 C ATOM 252 SG CYS A 17 -17.747 -2.422 -1.508 1.00 0.00 S ATOM 0 H CYS A 17 -14.997 0.072 0.409 1.00 0.00 H new ATOM 0 HA CYS A 17 -16.569 0.303 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -15.514 -1.754 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -16.599 -1.619 0.442 1.00 0.00 H new ATOM 0 HG CYS A 17 -18.834 -1.726 -1.660 1.00 0.00 H new ATOM 258 N LYS A 18 -18.151 1.618 0.411 1.00 0.00 N ATOM 259 CA LYS A 18 -19.420 2.248 0.748 1.00 0.00 C ATOM 260 C LYS A 18 -19.516 3.743 0.438 1.00 0.00 C ATOM 261 O LYS A 18 -20.637 4.238 0.355 1.00 0.00 O ATOM 262 CB LYS A 18 -19.789 1.940 2.194 1.00 0.00 C ATOM 263 CG LYS A 18 -18.734 2.193 3.278 1.00 0.00 C ATOM 264 CD LYS A 18 -19.389 2.290 4.669 1.00 0.00 C ATOM 265 CE LYS A 18 -20.461 1.216 4.932 1.00 0.00 C ATOM 266 NZ LYS A 18 -21.081 1.363 6.263 1.00 0.00 N ATOM 0 H LYS A 18 -17.362 1.974 0.951 1.00 0.00 H new ATOM 0 HA LYS A 18 -20.156 1.803 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -20.672 2.527 2.445 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -20.078 0.890 2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -18.000 1.387 3.272 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -18.196 3.115 3.060 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -18.614 2.209 5.431 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -19.842 3.275 4.778 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -21.232 1.279 4.165 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -20.010 0.227 4.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -21.454 0.444 6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -20.369 1.697 6.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -21.859 2.052 6.210 1.00 0.00 H new ATOM 280 N CYS A 19 -18.405 4.456 0.219 1.00 0.00 N ATOM 281 CA CYS A 19 -18.433 5.826 -0.274 1.00 0.00 C ATOM 282 C CYS A 19 -17.698 5.989 -1.610 1.00 0.00 C ATOM 283 O CYS A 19 -17.587 7.110 -2.100 1.00 0.00 O ATOM 284 CB CYS A 19 -17.875 6.744 0.809 1.00 0.00 C ATOM 285 SG CYS A 19 -16.129 6.542 1.235 1.00 0.00 S ATOM 0 H CYS A 19 -17.465 4.094 0.380 1.00 0.00 H new ATOM 0 HA CYS A 19 -19.465 6.104 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -18.029 7.775 0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -18.464 6.597 1.714 1.00 0.00 H new ATOM 290 N ASP A 20 -17.179 4.889 -2.175 1.00 0.00 N ATOM 291 CA ASP A 20 -16.299 4.819 -3.344 1.00 0.00 C ATOM 292 C ASP A 20 -15.047 5.699 -3.194 1.00 0.00 C ATOM 293 O ASP A 20 -14.407 6.083 -4.172 1.00 0.00 O ATOM 294 CB ASP A 20 -17.106 5.067 -4.625 1.00 0.00 C ATOM 295 CG ASP A 20 -16.346 4.648 -5.888 1.00 0.00 C ATOM 296 OD1 ASP A 20 -15.750 3.547 -5.855 1.00 0.00 O ATOM 297 OD2 ASP A 20 -16.426 5.397 -6.887 1.00 0.00 O ATOM 0 H ASP A 20 -17.379 3.962 -1.799 1.00 0.00 H new ATOM 0 HA ASP A 20 -15.895 3.809 -3.422 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -18.045 4.517 -4.571 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -17.360 6.125 -4.692 1.00 0.00 H new ATOM 302 N GLY A 21 -14.681 6.039 -1.950 1.00 0.00 N ATOM 303 CA GLY A 21 -13.604 6.977 -1.701 1.00 0.00 C ATOM 304 C GLY A 21 -12.275 6.339 -2.040 1.00 0.00 C ATOM 305 O GLY A 21 -11.947 5.249 -1.570 1.00 0.00 O ATOM 0 H GLY A 21 -15.122 5.672 -1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -13.748 7.877 -2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -13.613 7.285 -0.655 1.00 0.00 H new ATOM 309 N ARG A 22 -11.532 7.090 -2.840 1.00 0.00 N ATOM 310 CA ARG A 22 -10.203 6.827 -3.382 1.00 0.00 C ATOM 311 C ARG A 22 -9.254 6.541 -2.228 1.00 0.00 C ATOM 312 O ARG A 22 -8.981 7.454 -1.447 1.00 0.00 O ATOM 313 CB ARG A 22 -9.805 8.074 -4.191 1.00 0.00 C ATOM 314 CG ARG A 22 -8.424 8.083 -4.865 1.00 0.00 C ATOM 315 CD ARG A 22 -7.299 8.497 -3.904 1.00 0.00 C ATOM 316 NE ARG A 22 -6.111 8.999 -4.617 1.00 0.00 N ATOM 317 CZ ARG A 22 -4.883 9.071 -4.084 1.00 0.00 C ATOM 318 NH1 ARG A 22 -4.689 9.031 -2.770 1.00 0.00 N ATOM 319 NH2 ARG A 22 -3.802 9.142 -4.853 1.00 0.00 N ATOM 0 H ARG A 22 -11.880 7.994 -3.160 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.172 5.957 -4.037 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.556 8.224 -4.966 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.858 8.935 -3.525 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.211 7.090 -5.261 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.442 8.768 -5.713 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.667 9.269 -3.228 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.017 7.643 -3.289 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.231 9.313 -5.580 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.486 8.943 -2.139 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.743 9.088 -2.392 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.898 9.142 -5.869 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.876 9.196 -4.428 1.00 0.00 H new ATOM 333 N ILE A 23 -8.749 5.307 -2.116 1.00 0.00 N ATOM 334 CA ILE A 23 -7.967 4.896 -0.961 1.00 0.00 C ATOM 335 C ILE A 23 -6.624 4.315 -1.436 1.00 0.00 C ATOM 336 O ILE A 23 -6.539 3.248 -2.039 1.00 0.00 O ATOM 337 CB ILE A 23 -8.849 4.036 -0.008 1.00 0.00 C ATOM 338 CG1 ILE A 23 -8.753 4.602 1.422 1.00 0.00 C ATOM 339 CG2 ILE A 23 -8.545 2.537 -0.041 1.00 0.00 C ATOM 340 CD1 ILE A 23 -9.718 3.954 2.413 1.00 0.00 C ATOM 0 H ILE A 23 -8.873 4.578 -2.819 1.00 0.00 H new ATOM 0 HA ILE A 23 -7.669 5.731 -0.327 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.873 4.111 -0.373 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.734 4.472 1.785 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.946 5.674 1.391 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.206 2.016 0.652 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.704 2.156 -1.050 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.508 2.370 0.251 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.589 4.407 3.396 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.743 4.106 2.075 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.512 2.886 2.476 1.00 0.00 H new ATOM 352 N GLU A 24 -5.554 5.084 -1.240 1.00 0.00 N ATOM 353 CA GLU A 24 -4.213 4.755 -1.701 1.00 0.00 C ATOM 354 C GLU A 24 -3.515 3.910 -0.642 1.00 0.00 C ATOM 355 O GLU A 24 -2.945 4.445 0.313 1.00 0.00 O ATOM 356 CB GLU A 24 -3.498 6.069 -2.011 1.00 0.00 C ATOM 357 CG GLU A 24 -2.065 5.914 -2.539 1.00 0.00 C ATOM 358 CD GLU A 24 -1.444 7.237 -3.018 1.00 0.00 C ATOM 359 OE1 GLU A 24 -2.122 8.296 -2.963 1.00 0.00 O ATOM 360 OE2 GLU A 24 -0.288 7.180 -3.491 1.00 0.00 O ATOM 0 H GLU A 24 -5.600 5.974 -0.744 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.218 4.156 -2.612 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.084 6.620 -2.747 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.473 6.675 -1.105 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.440 5.491 -1.753 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.065 5.201 -3.364 1.00 0.00 H new ATOM 367 N LEU A 25 -3.590 2.583 -0.794 1.00 0.00 N ATOM 368 CA LEU A 25 -2.989 1.656 0.153 1.00 0.00 C ATOM 369 C LEU A 25 -1.478 1.686 -0.049 1.00 0.00 C ATOM 370 O LEU A 25 -0.936 0.915 -0.843 1.00 0.00 O ATOM 371 CB LEU A 25 -3.549 0.228 0.027 1.00 0.00 C ATOM 372 CG LEU A 25 -5.081 0.112 0.047 1.00 0.00 C ATOM 373 CD1 LEU A 25 -5.486 -1.367 -0.009 1.00 0.00 C ATOM 374 CD2 LEU A 25 -5.650 0.743 1.322 1.00 0.00 C ATOM 0 H LEU A 25 -4.067 2.130 -1.574 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.240 1.973 1.165 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.182 -0.206 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.146 -0.374 0.841 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.481 0.639 -0.819 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.573 -1.447 0.005 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.101 -1.815 -0.925 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.072 -1.890 0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.736 0.652 1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.245 0.230 2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.374 1.797 1.361 1.00 0.00 H new ATOM 386 N THR A 26 -0.809 2.617 0.630 1.00 0.00 N ATOM 387 CA THR A 26 0.641 2.657 0.704 1.00 0.00 C ATOM 388 C THR A 26 1.072 1.496 1.597 1.00 0.00 C ATOM 389 O THR A 26 0.930 1.561 2.818 1.00 0.00 O ATOM 390 CB THR A 26 1.133 4.028 1.193 1.00 0.00 C ATOM 391 OG1 THR A 26 0.588 5.039 0.364 1.00 0.00 O ATOM 392 CG2 THR A 26 2.662 4.137 1.137 1.00 0.00 C ATOM 0 H THR A 26 -1.267 3.368 1.146 1.00 0.00 H new ATOM 0 HA THR A 26 1.097 2.537 -0.279 1.00 0.00 H new ATOM 0 HB THR A 26 0.812 4.146 2.228 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.897 5.917 0.672 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.970 5.121 1.491 1.00 0.00 H new ATOM 0 HG22 THR A 26 3.105 3.369 1.771 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.999 3.999 0.110 1.00 0.00 H new ATOM 400 N VAL A 27 1.539 0.416 0.972 1.00 0.00 N ATOM 401 CA VAL A 27 2.056 -0.773 1.632 1.00 0.00 C ATOM 402 C VAL A 27 3.576 -0.798 1.464 1.00 0.00 C ATOM 403 O VAL A 27 4.134 -0.039 0.673 1.00 0.00 O ATOM 404 CB VAL A 27 1.379 -2.047 1.070 1.00 0.00 C ATOM 405 CG1 VAL A 27 -0.135 -2.044 1.333 1.00 0.00 C ATOM 406 CG2 VAL A 27 1.633 -2.263 -0.432 1.00 0.00 C ATOM 0 H VAL A 27 1.567 0.347 -0.045 1.00 0.00 H new ATOM 0 HA VAL A 27 1.825 -0.748 2.697 1.00 0.00 H new ATOM 0 HB VAL A 27 1.843 -2.876 1.605 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.577 -2.953 0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.318 -2.002 2.407 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.586 -1.175 0.854 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.130 -3.173 -0.759 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.245 -1.413 -0.993 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.704 -2.357 -0.610 1.00 0.00 H new ATOM 416 N GLU A 28 4.246 -1.707 2.168 1.00 0.00 N ATOM 417 CA GLU A 28 5.645 -2.038 1.950 1.00 0.00 C ATOM 418 C GLU A 28 5.718 -3.563 1.957 1.00 0.00 C ATOM 419 O GLU A 28 5.962 -4.175 2.994 1.00 0.00 O ATOM 420 CB GLU A 28 6.549 -1.374 2.995 1.00 0.00 C ATOM 421 CG GLU A 28 6.585 0.157 2.965 1.00 0.00 C ATOM 422 CD GLU A 28 7.621 0.749 3.924 1.00 0.00 C ATOM 423 OE1 GLU A 28 8.827 0.715 3.592 1.00 0.00 O ATOM 424 OE2 GLU A 28 7.213 1.447 4.880 1.00 0.00 O ATOM 0 H GLU A 28 3.818 -2.244 2.922 1.00 0.00 H new ATOM 0 HA GLU A 28 6.014 -1.654 0.999 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.223 -1.692 3.985 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.565 -1.746 2.859 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.805 0.490 1.951 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.598 0.543 3.221 1.00 0.00 H new ATOM 431 N SER A 29 5.431 -4.181 0.807 1.00 0.00 N ATOM 432 CA SER A 29 5.473 -5.624 0.634 1.00 0.00 C ATOM 433 C SER A 29 5.711 -5.954 -0.837 1.00 0.00 C ATOM 434 O SER A 29 5.431 -5.140 -1.714 1.00 0.00 O ATOM 435 CB SER A 29 4.157 -6.239 1.106 1.00 0.00 C ATOM 436 OG SER A 29 4.357 -7.597 1.414 1.00 0.00 O ATOM 0 H SER A 29 5.160 -3.679 -0.038 1.00 0.00 H new ATOM 0 HA SER A 29 6.288 -6.038 1.228 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.789 -5.707 1.983 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.398 -6.139 0.330 1.00 0.00 H new ATOM 0 HG SER A 29 3.553 -7.957 1.843 1.00 0.00 H new ATOM 442 N SER A 30 6.242 -7.146 -1.100 1.00 0.00 N ATOM 443 CA SER A 30 6.676 -7.564 -2.429 1.00 0.00 C ATOM 444 C SER A 30 5.490 -7.844 -3.360 1.00 0.00 C ATOM 445 O SER A 30 4.354 -8.015 -2.914 1.00 0.00 O ATOM 446 CB SER A 30 7.545 -8.816 -2.281 1.00 0.00 C ATOM 447 OG SER A 30 8.678 -8.514 -1.489 1.00 0.00 O ATOM 0 H SER A 30 6.385 -7.859 -0.384 1.00 0.00 H new ATOM 0 HA SER A 30 7.247 -6.754 -2.883 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.969 -9.619 -1.820 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.859 -9.172 -3.262 1.00 0.00 H new ATOM 0 HG SER A 30 9.233 -9.316 -1.393 1.00 0.00 H new ATOM 453 N ALA A 31 5.778 -7.954 -4.664 1.00 0.00 N ATOM 454 CA ALA A 31 4.792 -8.068 -5.734 1.00 0.00 C ATOM 455 C ALA A 31 3.775 -9.196 -5.518 1.00 0.00 C ATOM 456 O ALA A 31 2.598 -9.007 -5.806 1.00 0.00 O ATOM 457 CB ALA A 31 5.520 -8.254 -7.070 1.00 0.00 C ATOM 0 H ALA A 31 6.738 -7.966 -5.009 1.00 0.00 H new ATOM 0 HA ALA A 31 4.213 -7.144 -5.737 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.789 -8.340 -7.874 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.164 -7.395 -7.256 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.125 -9.160 -7.032 1.00 0.00 H new ATOM 463 N GLU A 32 4.204 -10.358 -5.018 1.00 0.00 N ATOM 464 CA GLU A 32 3.344 -11.523 -4.805 1.00 0.00 C ATOM 465 C GLU A 32 2.298 -11.254 -3.715 1.00 0.00 C ATOM 466 O GLU A 32 1.123 -11.611 -3.857 1.00 0.00 O ATOM 467 CB GLU A 32 4.222 -12.718 -4.407 1.00 0.00 C ATOM 468 CG GLU A 32 5.156 -13.156 -5.544 1.00 0.00 C ATOM 469 CD GLU A 32 6.178 -14.179 -5.050 1.00 0.00 C ATOM 470 OE1 GLU A 32 7.183 -13.726 -4.457 1.00 0.00 O ATOM 471 OE2 GLU A 32 5.939 -15.386 -5.270 1.00 0.00 O ATOM 0 H GLU A 32 5.174 -10.517 -4.746 1.00 0.00 H new ATOM 0 HA GLU A 32 2.808 -11.739 -5.729 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.816 -12.454 -3.532 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.585 -13.555 -4.120 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.569 -13.586 -6.356 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.673 -12.287 -5.950 1.00 0.00 H new ATOM 478 N ASP A 33 2.721 -10.605 -2.629 1.00 0.00 N ATOM 479 CA ASP A 33 1.855 -10.220 -1.533 1.00 0.00 C ATOM 480 C ASP A 33 0.982 -9.036 -1.944 1.00 0.00 C ATOM 481 O ASP A 33 -0.220 -9.073 -1.710 1.00 0.00 O ATOM 482 CB ASP A 33 2.690 -9.910 -0.294 1.00 0.00 C ATOM 483 CG ASP A 33 1.812 -9.529 0.899 1.00 0.00 C ATOM 484 OD1 ASP A 33 0.814 -10.238 1.148 1.00 0.00 O ATOM 485 OD2 ASP A 33 2.185 -8.531 1.561 1.00 0.00 O ATOM 0 H ASP A 33 3.694 -10.331 -2.492 1.00 0.00 H new ATOM 0 HA ASP A 33 1.190 -11.047 -1.285 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.296 -10.779 -0.037 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.379 -9.094 -0.514 1.00 0.00 H new ATOM 490 N LEU A 34 1.539 -8.044 -2.657 1.00 0.00 N ATOM 491 CA LEU A 34 0.759 -6.994 -3.322 1.00 0.00 C ATOM 492 C LEU A 34 -0.361 -7.611 -4.163 1.00 0.00 C ATOM 493 O LEU A 34 -1.512 -7.206 -4.038 1.00 0.00 O ATOM 494 CB LEU A 34 1.679 -6.071 -4.148 1.00 0.00 C ATOM 495 CG LEU A 34 0.942 -5.119 -5.127 1.00 0.00 C ATOM 496 CD1 LEU A 34 1.664 -3.770 -5.226 1.00 0.00 C ATOM 497 CD2 LEU A 34 0.844 -5.675 -6.558 1.00 0.00 C ATOM 0 H LEU A 34 2.546 -7.950 -2.787 1.00 0.00 H new ATOM 0 HA LEU A 34 0.284 -6.370 -2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.277 -5.471 -3.462 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.372 -6.689 -4.718 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.061 -5.011 -4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.128 -3.120 -5.918 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.698 -3.302 -4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.680 -3.927 -5.588 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.318 -4.960 -7.191 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.846 -5.841 -6.953 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.299 -6.619 -6.545 1.00 0.00 H new ATOM 509 N ARG A 35 -0.041 -8.588 -5.015 1.00 0.00 N ATOM 510 CA ARG A 35 -0.987 -9.237 -5.921 1.00 0.00 C ATOM 511 C ARG A 35 -2.047 -9.995 -5.136 1.00 0.00 C ATOM 512 O ARG A 35 -3.225 -9.949 -5.472 1.00 0.00 O ATOM 513 CB ARG A 35 -0.186 -10.190 -6.816 1.00 0.00 C ATOM 514 CG ARG A 35 -0.985 -10.816 -7.961 1.00 0.00 C ATOM 515 CD ARG A 35 -0.027 -11.557 -8.904 1.00 0.00 C ATOM 516 NE ARG A 35 -0.730 -12.158 -10.053 1.00 0.00 N ATOM 517 CZ ARG A 35 -1.210 -13.408 -10.138 1.00 0.00 C ATOM 518 NH1 ARG A 35 -1.152 -14.239 -9.097 1.00 0.00 N ATOM 519 NH2 ARG A 35 -1.763 -13.822 -11.279 1.00 0.00 N ATOM 0 H ARG A 35 0.906 -8.957 -5.095 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.506 -8.495 -6.527 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.660 -9.647 -7.236 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.224 -10.989 -6.198 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.730 -11.506 -7.565 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.526 -10.043 -8.507 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.732 -10.864 -9.267 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.494 -12.338 -8.350 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.865 -11.561 -10.869 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.738 -13.928 -8.218 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.522 -15.186 -9.179 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.818 -13.190 -12.078 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.131 -14.771 -11.353 1.00 0.00 H new ATOM 533 N THR A 36 -1.627 -10.686 -4.086 1.00 0.00 N ATOM 534 CA THR A 36 -2.533 -11.401 -3.198 1.00 0.00 C ATOM 535 C THR A 36 -3.485 -10.423 -2.493 1.00 0.00 C ATOM 536 O THR A 36 -4.708 -10.593 -2.546 1.00 0.00 O ATOM 537 CB THR A 36 -1.711 -12.214 -2.187 1.00 0.00 C ATOM 538 OG1 THR A 36 -0.802 -13.062 -2.869 1.00 0.00 O ATOM 539 CG2 THR A 36 -2.619 -13.066 -1.291 1.00 0.00 C ATOM 0 H THR A 36 -0.644 -10.767 -3.825 1.00 0.00 H new ATOM 0 HA THR A 36 -3.149 -12.087 -3.780 1.00 0.00 H new ATOM 0 HB THR A 36 -1.163 -11.510 -1.561 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.055 -12.600 -2.981 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.009 -13.630 -0.586 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.301 -12.417 -0.742 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.193 -13.757 -1.908 1.00 0.00 H new ATOM 547 N LEU A 37 -2.933 -9.399 -1.828 1.00 0.00 N ATOM 548 CA LEU A 37 -3.705 -8.467 -1.018 1.00 0.00 C ATOM 549 C LEU A 37 -4.604 -7.591 -1.901 1.00 0.00 C ATOM 550 O LEU A 37 -5.725 -7.275 -1.506 1.00 0.00 O ATOM 551 CB LEU A 37 -2.812 -7.723 -0.006 1.00 0.00 C ATOM 552 CG LEU A 37 -2.016 -6.499 -0.502 1.00 0.00 C ATOM 553 CD1 LEU A 37 -2.849 -5.214 -0.407 1.00 0.00 C ATOM 554 CD2 LEU A 37 -0.749 -6.308 0.343 1.00 0.00 C ATOM 0 H LEU A 37 -1.933 -9.199 -1.842 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.402 -9.017 -0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.444 -7.397 0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.100 -8.441 0.401 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.755 -6.687 -1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.258 -4.370 -0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.745 -5.315 -1.019 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.136 -5.042 0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.198 -5.440 -0.019 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.027 -6.152 1.385 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.121 -7.196 0.264 1.00 0.00 H new ATOM 566 N GLN A 38 -4.179 -7.296 -3.138 1.00 0.00 N ATOM 567 CA GLN A 38 -5.006 -6.774 -4.202 1.00 0.00 C ATOM 568 C GLN A 38 -6.189 -7.704 -4.378 1.00 0.00 C ATOM 569 O GLN A 38 -7.322 -7.285 -4.223 1.00 0.00 O ATOM 570 CB GLN A 38 -4.121 -6.695 -5.466 1.00 0.00 C ATOM 571 CG GLN A 38 -4.807 -6.542 -6.831 1.00 0.00 C ATOM 572 CD GLN A 38 -5.321 -5.128 -7.013 1.00 0.00 C ATOM 573 OE1 GLN A 38 -6.510 -4.879 -7.143 1.00 0.00 O ATOM 574 NE2 GLN A 38 -4.397 -4.179 -7.002 1.00 0.00 N ATOM 0 H GLN A 38 -3.208 -7.425 -3.422 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.398 -5.780 -3.989 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -3.439 -5.854 -5.341 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -3.511 -7.598 -5.501 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.103 -6.784 -7.627 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -5.633 -7.248 -6.910 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.414 -4.426 -6.891 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.669 -3.201 -7.104 1.00 0.00 H new ATOM 583 N GLN A 39 -5.930 -8.969 -4.691 1.00 0.00 N ATOM 584 CA GLN A 39 -6.942 -9.906 -5.118 1.00 0.00 C ATOM 585 C GLN A 39 -8.016 -10.093 -4.061 1.00 0.00 C ATOM 586 O GLN A 39 -9.174 -10.140 -4.447 1.00 0.00 O ATOM 587 CB GLN A 39 -6.290 -11.189 -5.612 1.00 0.00 C ATOM 588 CG GLN A 39 -5.763 -10.783 -6.994 1.00 0.00 C ATOM 589 CD GLN A 39 -4.870 -11.776 -7.688 1.00 0.00 C ATOM 590 OE1 GLN A 39 -4.813 -12.967 -7.411 1.00 0.00 O ATOM 591 NE2 GLN A 39 -4.175 -11.247 -8.675 1.00 0.00 N ATOM 0 H GLN A 39 -4.993 -9.371 -4.652 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.483 -9.499 -5.973 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -5.487 -11.516 -4.952 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.005 -12.009 -5.675 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -6.618 -10.582 -7.640 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.216 -9.846 -6.889 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.250 -10.249 -8.874 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.562 -11.835 -9.240 1.00 0.00 H new ATOM 600 N LEU A 40 -7.695 -10.073 -2.762 1.00 0.00 N ATOM 601 CA LEU A 40 -8.749 -9.989 -1.746 1.00 0.00 C ATOM 602 C LEU A 40 -9.484 -8.648 -1.725 1.00 0.00 C ATOM 603 O LEU A 40 -10.718 -8.621 -1.695 1.00 0.00 O ATOM 604 CB LEU A 40 -8.279 -10.361 -0.343 1.00 0.00 C ATOM 605 CG LEU A 40 -6.907 -9.871 0.134 1.00 0.00 C ATOM 606 CD1 LEU A 40 -7.023 -8.617 1.007 1.00 0.00 C ATOM 607 CD2 LEU A 40 -6.219 -10.982 0.927 1.00 0.00 C ATOM 0 H LEU A 40 -6.743 -10.113 -2.397 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.467 -10.746 -2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -9.024 -9.992 0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.283 -11.449 -0.272 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.318 -9.613 -0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.029 -8.302 1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.492 -7.817 0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.631 -8.839 1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.243 -10.636 1.267 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.831 -11.246 1.789 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.092 -11.858 0.291 1.00 0.00 H new ATOM 619 N PHE A 41 -8.741 -7.539 -1.753 1.00 0.00 N ATOM 620 CA PHE A 41 -9.328 -6.194 -1.872 1.00 0.00 C ATOM 621 C PHE A 41 -10.001 -5.945 -3.239 1.00 0.00 C ATOM 622 O PHE A 41 -10.566 -4.874 -3.454 1.00 0.00 O ATOM 623 CB PHE A 41 -8.294 -5.093 -1.557 1.00 0.00 C ATOM 624 CG PHE A 41 -7.895 -4.944 -0.094 1.00 0.00 C ATOM 625 CD1 PHE A 41 -8.877 -4.801 0.905 1.00 0.00 C ATOM 626 CD2 PHE A 41 -6.537 -4.882 0.271 1.00 0.00 C ATOM 627 CE1 PHE A 41 -8.509 -4.647 2.253 1.00 0.00 C ATOM 628 CE2 PHE A 41 -6.166 -4.737 1.620 1.00 0.00 C ATOM 629 CZ PHE A 41 -7.152 -4.632 2.613 1.00 0.00 C ATOM 0 H PHE A 41 -7.723 -7.543 -1.695 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.118 -6.146 -1.123 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -7.394 -5.291 -2.139 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.693 -4.139 -1.902 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -9.922 -4.810 0.633 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -5.774 -4.946 -0.491 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -9.270 -4.540 3.012 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -5.121 -4.706 1.892 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.868 -4.540 3.651 1.00 0.00 H new ATOM 639 N LEU A 42 -9.961 -6.918 -4.156 1.00 0.00 N ATOM 640 CA LEU A 42 -10.492 -6.851 -5.506 1.00 0.00 C ATOM 641 C LEU A 42 -11.637 -7.854 -5.626 1.00 0.00 C ATOM 642 O LEU A 42 -12.563 -7.635 -6.403 1.00 0.00 O ATOM 643 CB LEU A 42 -9.310 -7.117 -6.443 1.00 0.00 C ATOM 644 CG LEU A 42 -9.521 -7.158 -7.956 1.00 0.00 C ATOM 645 CD1 LEU A 42 -9.954 -8.547 -8.445 1.00 0.00 C ATOM 646 CD2 LEU A 42 -10.411 -6.032 -8.479 1.00 0.00 C ATOM 0 H LEU A 42 -9.531 -7.821 -3.956 1.00 0.00 H new ATOM 0 HA LEU A 42 -10.920 -5.884 -5.770 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -8.560 -6.352 -6.242 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.876 -8.073 -6.151 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.543 -6.968 -8.399 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.091 -8.526 -9.526 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.186 -9.278 -8.191 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -10.892 -8.825 -7.965 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -10.517 -6.124 -9.560 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -11.393 -6.098 -8.011 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.959 -5.070 -8.239 1.00 0.00 H new ATOM 658 N SER A 43 -11.605 -8.936 -4.837 1.00 0.00 N ATOM 659 CA SER A 43 -12.613 -9.971 -4.884 1.00 0.00 C ATOM 660 C SER A 43 -13.886 -9.531 -4.176 1.00 0.00 C ATOM 661 O SER A 43 -14.988 -9.666 -4.703 1.00 0.00 O ATOM 662 CB SER A 43 -12.035 -11.239 -4.248 1.00 0.00 C ATOM 663 OG SER A 43 -11.699 -11.148 -2.875 1.00 0.00 O ATOM 0 H SER A 43 -10.871 -9.107 -4.150 1.00 0.00 H new ATOM 0 HA SER A 43 -12.883 -10.172 -5.921 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.758 -12.045 -4.372 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.141 -11.524 -4.802 1.00 0.00 H new ATOM 0 HG SER A 43 -12.425 -11.524 -2.335 1.00 0.00 H new ATOM 669 N THR A 44 -13.706 -9.080 -2.935 1.00 0.00 N ATOM 670 CA THR A 44 -14.734 -9.015 -1.924 1.00 0.00 C ATOM 671 C THR A 44 -14.434 -7.990 -0.833 1.00 0.00 C ATOM 672 O THR A 44 -15.356 -7.338 -0.344 1.00 0.00 O ATOM 673 CB THR A 44 -14.913 -10.404 -1.270 1.00 0.00 C ATOM 674 OG1 THR A 44 -13.674 -11.093 -1.148 1.00 0.00 O ATOM 675 CG2 THR A 44 -15.860 -11.312 -2.053 1.00 0.00 C ATOM 0 H THR A 44 -12.803 -8.740 -2.605 1.00 0.00 H new ATOM 0 HA THR A 44 -15.648 -8.701 -2.428 1.00 0.00 H new ATOM 0 HB THR A 44 -15.337 -10.196 -0.288 1.00 0.00 H new ATOM 0 HG1 THR A 44 -13.825 -11.966 -0.730 1.00 0.00 H new ATOM 0 HG21 THR A 44 -15.946 -12.273 -1.545 1.00 0.00 H new ATOM 0 HG22 THR A 44 -16.843 -10.845 -2.115 1.00 0.00 H new ATOM 0 HG23 THR A 44 -15.468 -11.467 -3.058 1.00 0.00 H new ATOM 683 N LEU A 45 -13.175 -7.890 -0.401 1.00 0.00 N ATOM 684 CA LEU A 45 -12.792 -7.051 0.726 1.00 0.00 C ATOM 685 C LEU A 45 -12.659 -5.588 0.277 1.00 0.00 C ATOM 686 O LEU A 45 -12.504 -5.296 -0.905 1.00 0.00 O ATOM 687 CB LEU A 45 -11.490 -7.616 1.334 1.00 0.00 C ATOM 688 CG LEU A 45 -11.304 -7.340 2.838 1.00 0.00 C ATOM 689 CD1 LEU A 45 -12.320 -8.114 3.691 1.00 0.00 C ATOM 690 CD2 LEU A 45 -9.899 -7.769 3.276 1.00 0.00 C ATOM 0 H LEU A 45 -12.395 -8.391 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 45 -13.559 -7.063 1.500 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.468 -8.694 1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.642 -7.195 0.794 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.453 -6.271 2.988 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.155 -7.891 4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -13.331 -7.817 3.412 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.197 -9.184 3.522 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -9.774 -7.571 4.341 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -9.768 -8.835 3.087 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -9.155 -7.207 2.712 1.00 0.00 H new ATOM 702 N SER A 46 -12.656 -4.660 1.234 1.00 0.00 N ATOM 703 CA SER A 46 -12.304 -3.256 1.057 1.00 0.00 C ATOM 704 C SER A 46 -11.599 -2.822 2.329 1.00 0.00 C ATOM 705 O SER A 46 -11.585 -3.555 3.321 1.00 0.00 O ATOM 706 CB SER A 46 -13.563 -2.422 0.825 1.00 0.00 C ATOM 707 OG SER A 46 -13.346 -1.014 0.727 1.00 0.00 O ATOM 0 H SER A 46 -12.911 -4.879 2.197 1.00 0.00 H new ATOM 0 HA SER A 46 -11.659 -3.115 0.190 1.00 0.00 H new ATOM 0 HB2 SER A 46 -14.044 -2.765 -0.091 1.00 0.00 H new ATOM 0 HB3 SER A 46 -14.261 -2.611 1.641 1.00 0.00 H new ATOM 0 HG SER A 46 -12.952 -0.804 -0.145 1.00 0.00 H new ATOM 713 N PHE A 47 -11.023 -1.624 2.287 1.00 0.00 N ATOM 714 CA PHE A 47 -10.252 -1.110 3.400 1.00 0.00 C ATOM 715 C PHE A 47 -11.113 -0.301 4.370 1.00 0.00 C ATOM 716 O PHE A 47 -10.833 -0.310 5.563 1.00 0.00 O ATOM 717 CB PHE A 47 -9.071 -0.288 2.875 1.00 0.00 C ATOM 718 CG PHE A 47 -7.904 -0.237 3.840 1.00 0.00 C ATOM 719 CD1 PHE A 47 -7.839 0.758 4.833 1.00 0.00 C ATOM 720 CD2 PHE A 47 -6.882 -1.202 3.751 1.00 0.00 C ATOM 721 CE1 PHE A 47 -6.751 0.793 5.725 1.00 0.00 C ATOM 722 CE2 PHE A 47 -5.794 -1.166 4.641 1.00 0.00 C ATOM 723 CZ PHE A 47 -5.728 -0.166 5.627 1.00 0.00 C ATOM 0 H PHE A 47 -11.080 -0.993 1.487 1.00 0.00 H new ATOM 0 HA PHE A 47 -9.866 -1.957 3.968 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -8.734 -0.712 1.929 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -9.407 0.728 2.667 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -8.624 1.495 4.911 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -6.934 -1.973 2.996 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -6.702 1.558 6.486 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -5.010 -1.905 4.567 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.891 -0.135 6.309 1.00 0.00 H new ATOM 733 N VAL A 48 -12.169 0.348 3.854 1.00 0.00 N ATOM 734 CA VAL A 48 -13.083 1.253 4.555 1.00 0.00 C ATOM 735 C VAL A 48 -12.338 2.436 5.202 1.00 0.00 C ATOM 736 O VAL A 48 -11.679 2.299 6.231 1.00 0.00 O ATOM 737 CB VAL A 48 -14.011 0.481 5.522 1.00 0.00 C ATOM 738 CG1 VAL A 48 -15.083 1.413 6.110 1.00 0.00 C ATOM 739 CG2 VAL A 48 -14.734 -0.673 4.802 1.00 0.00 C ATOM 0 H VAL A 48 -12.420 0.245 2.871 1.00 0.00 H new ATOM 0 HA VAL A 48 -13.744 1.708 3.817 1.00 0.00 H new ATOM 0 HB VAL A 48 -13.378 0.083 6.315 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -15.724 0.849 6.787 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -14.601 2.223 6.658 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -15.685 1.830 5.303 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -15.378 -1.196 5.509 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -15.338 -0.272 3.988 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -13.998 -1.369 4.399 1.00 0.00 H new ATOM 749 N CYS A 49 -12.442 3.627 4.593 1.00 0.00 N ATOM 750 CA CYS A 49 -11.827 4.840 5.132 1.00 0.00 C ATOM 751 C CYS A 49 -12.295 5.111 6.571 1.00 0.00 C ATOM 752 O CYS A 49 -13.439 4.793 6.902 1.00 0.00 O ATOM 753 CB CYS A 49 -12.139 6.026 4.207 1.00 0.00 C ATOM 754 SG CYS A 49 -13.899 6.366 3.945 1.00 0.00 S ATOM 0 H CYS A 49 -12.951 3.772 3.721 1.00 0.00 H new ATOM 0 HA CYS A 49 -10.747 4.701 5.172 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -11.671 6.920 4.620 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -11.674 5.842 3.239 1.00 0.00 H new ATOM 759 N PRO A 50 -11.472 5.744 7.431 1.00 0.00 N ATOM 760 CA PRO A 50 -11.789 5.890 8.850 1.00 0.00 C ATOM 761 C PRO A 50 -13.033 6.751 9.102 1.00 0.00 C ATOM 762 O PRO A 50 -13.729 6.545 10.100 1.00 0.00 O ATOM 763 CB PRO A 50 -10.533 6.468 9.509 1.00 0.00 C ATOM 764 CG PRO A 50 -9.782 7.129 8.354 1.00 0.00 C ATOM 765 CD PRO A 50 -10.134 6.246 7.158 1.00 0.00 C ATOM 0 HA PRO A 50 -12.049 4.924 9.283 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -10.786 7.190 10.286 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -9.935 5.688 9.980 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.103 8.159 8.202 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.707 7.153 8.534 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -10.110 6.815 6.229 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -9.422 5.428 7.050 1.00 0.00 H new ATOM 773 N TRP A 51 -13.365 7.662 8.179 1.00 0.00 N ATOM 774 CA TRP A 51 -14.634 8.373 8.208 1.00 0.00 C ATOM 775 C TRP A 51 -15.794 7.376 8.118 1.00 0.00 C ATOM 776 O TRP A 51 -16.692 7.416 8.957 1.00 0.00 O ATOM 777 CB TRP A 51 -14.693 9.417 7.088 1.00 0.00 C ATOM 778 CG TRP A 51 -15.974 10.196 7.064 1.00 0.00 C ATOM 779 CD1 TRP A 51 -16.259 11.270 7.835 1.00 0.00 C ATOM 780 CD2 TRP A 51 -17.184 9.927 6.293 1.00 0.00 C ATOM 781 NE1 TRP A 51 -17.563 11.668 7.610 1.00 0.00 N ATOM 782 CE2 TRP A 51 -18.188 10.860 6.684 1.00 0.00 C ATOM 783 CE3 TRP A 51 -17.542 8.972 5.319 1.00 0.00 C ATOM 784 CZ2 TRP A 51 -19.489 10.829 6.158 1.00 0.00 C ATOM 785 CZ3 TRP A 51 -18.841 8.934 4.778 1.00 0.00 C ATOM 786 CH2 TRP A 51 -19.816 9.855 5.200 1.00 0.00 C ATOM 0 H TRP A 51 -12.761 7.921 7.399 1.00 0.00 H new ATOM 0 HA TRP A 51 -14.724 8.908 9.153 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -13.858 10.109 7.202 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -14.563 8.917 6.128 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -15.573 11.744 8.521 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -18.008 12.461 8.072 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -16.806 8.257 4.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -20.229 11.544 6.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -19.090 8.192 4.034 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -20.814 9.814 4.789 1.00 0.00 H new ATOM 797 N CYS A 52 -15.762 6.452 7.151 1.00 0.00 N ATOM 798 CA CYS A 52 -16.751 5.388 7.049 1.00 0.00 C ATOM 799 C CYS A 52 -16.640 4.395 8.208 1.00 0.00 C ATOM 800 O CYS A 52 -17.666 3.908 8.660 1.00 0.00 O ATOM 801 CB CYS A 52 -16.618 4.659 5.713 1.00 0.00 C ATOM 802 SG CYS A 52 -17.315 5.559 4.311 1.00 0.00 S ATOM 0 H CYS A 52 -15.049 6.426 6.422 1.00 0.00 H new ATOM 0 HA CYS A 52 -17.736 5.852 7.104 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -15.563 4.467 5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -17.110 3.689 5.790 1.00 0.00 H new ATOM 807 N ALA A 53 -15.443 4.111 8.733 1.00 0.00 N ATOM 808 CA ALA A 53 -15.308 3.260 9.916 1.00 0.00 C ATOM 809 C ALA A 53 -15.947 3.904 11.160 1.00 0.00 C ATOM 810 O ALA A 53 -16.344 3.194 12.085 1.00 0.00 O ATOM 811 CB ALA A 53 -13.835 2.934 10.175 1.00 0.00 C ATOM 0 H ALA A 53 -14.559 4.457 8.359 1.00 0.00 H new ATOM 0 HA ALA A 53 -15.845 2.332 9.717 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -13.752 2.300 11.058 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -13.421 2.411 9.313 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -13.281 3.858 10.339 1.00 0.00 H new ATOM 817 N THR A 54 -16.061 5.237 11.173 1.00 0.00 N ATOM 818 CA THR A 54 -16.703 6.009 12.231 1.00 0.00 C ATOM 819 C THR A 54 -18.220 6.118 11.993 1.00 0.00 C ATOM 820 O THR A 54 -18.998 5.822 12.895 1.00 0.00 O ATOM 821 CB THR A 54 -16.035 7.396 12.321 1.00 0.00 C ATOM 822 OG1 THR A 54 -14.627 7.270 12.402 1.00 0.00 O ATOM 823 CG2 THR A 54 -16.503 8.182 13.549 1.00 0.00 C ATOM 0 H THR A 54 -15.696 5.822 10.421 1.00 0.00 H new ATOM 0 HA THR A 54 -16.573 5.497 13.185 1.00 0.00 H new ATOM 0 HB THR A 54 -16.324 7.932 11.417 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.239 7.358 11.507 1.00 0.00 H new ATOM 0 HG21 THR A 54 -16.006 9.152 13.571 1.00 0.00 H new ATOM 0 HG22 THR A 54 -17.582 8.328 13.498 1.00 0.00 H new ATOM 0 HG23 THR A 54 -16.254 7.626 14.453 1.00 0.00 H new ATOM 831 N ASN A 55 -18.644 6.562 10.801 1.00 0.00 N ATOM 832 CA ASN A 55 -20.047 6.888 10.485 1.00 0.00 C ATOM 833 C ASN A 55 -20.862 5.652 10.088 1.00 0.00 C ATOM 834 O ASN A 55 -22.087 5.670 10.172 1.00 0.00 O ATOM 835 CB ASN A 55 -20.116 7.939 9.363 1.00 0.00 C ATOM 836 CG ASN A 55 -19.595 9.291 9.828 1.00 0.00 C ATOM 837 OD1 ASN A 55 -20.353 10.181 10.190 1.00 0.00 O ATOM 838 ND2 ASN A 55 -18.283 9.461 9.854 1.00 0.00 N ATOM 0 H ASN A 55 -18.012 6.708 10.014 1.00 0.00 H new ATOM 0 HA ASN A 55 -20.488 7.293 11.396 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -19.532 7.598 8.508 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -21.147 8.043 9.024 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -17.890 10.344 10.179 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -17.665 8.709 9.549 1.00 0.00 H new ATOM 845 N GLN A 56 -20.154 4.586 9.717 1.00 0.00 N ATOM 846 CA GLN A 56 -20.593 3.229 9.443 1.00 0.00 C ATOM 847 C GLN A 56 -21.754 3.150 8.457 1.00 0.00 C ATOM 848 O GLN A 56 -22.584 2.225 8.569 1.00 0.00 O ATOM 849 CB GLN A 56 -20.745 2.481 10.775 1.00 0.00 C ATOM 850 CG GLN A 56 -19.359 2.297 11.418 1.00 0.00 C ATOM 851 CD GLN A 56 -19.364 1.626 12.790 1.00 0.00 C ATOM 852 OE1 GLN A 56 -20.311 0.964 13.198 1.00 0.00 O ATOM 853 NE2 GLN A 56 -18.266 1.776 13.518 1.00 0.00 N ATOM 0 H GLN A 56 -19.145 4.668 9.588 1.00 0.00 H new ATOM 0 HA GLN A 56 -19.830 2.688 8.883 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -21.398 3.039 11.446 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -21.213 1.511 10.609 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -18.739 1.706 10.744 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -18.886 3.275 11.511 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -17.489 2.331 13.160 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -18.199 1.336 14.436 1.00 0.00 H new TER 862 GLN A 56 HETATM 863 ZN ZN A 57 -15.467 4.784 2.854 1.00 0.00 ZN