USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 471 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 50 SER OG : rot 26:sc= 0.6 USER MOD Set 1.2: A 54 TYR OH : rot 180:sc= 1.33 USER MOD Set 2.1: A 26 LYS NZ :NH3+ 140:sc=-0.00626 (180deg=-0.435) USER MOD Set 2.2: A 58 THR OG1 : rot -6:sc= 0.447 USER MOD Set 3.1: A 6 THR OG1 : rot -155:sc= 0.582 USER MOD Set 3.2: B 76 HIS :FLIP no HD1:sc= -1.81! F(o=-1.7,f=-1.2!) USER MOD Set 4.1: A 4 HIS : no HD1:sc= -0.495 K(o=-4.7,f=-8.5!) USER MOD Set 4.2: A 66 ASN :FLIP amide:sc= -4.21! C(o=-11!,f=-4.7!) USER MOD Set 5.1: A 1 ILE N :NH3+ -124:sc= -0.157 (180deg=-1.01) USER MOD Set 5.2: A 21 ASN : amide:sc= -0.296 K(o=-0.45,f=-6.6!) USER MOD Single : A 5 THR OG1 : rot -40:sc= 0.264 USER MOD Single : A 8 THR OG1 : rot -49:sc= 0.51 USER MOD Single : A 9 SER OG : rot -118:sc= 0.538 USER MOD Single : A 12 SER OG : rot -85:sc= 0.262 USER MOD Single : A 15 THR OG1 : rot 49:sc= 0.0774 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -113:sc= -0.0811 (180deg=-1.72!) USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.0312 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -149:sc= 0.0799 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= -0.372 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 153:sc= 0.695 (180deg=0.326) USER MOD Single : A 68 HIS : no HD1:sc= -3.12! C(o=-3.1!,f=-11!) USER MOD Single : B 79 TYR OH : rot -9:sc= -0.278 USER MOD Single : B 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.264 12.400 -4.279 1.00 0.00 N ATOM 2 CA ILE A 1 -2.077 11.383 -5.348 1.00 0.00 C ATOM 3 C ILE A 1 -3.086 10.211 -5.314 1.00 0.00 C ATOM 4 O ILE A 1 -3.301 9.580 -4.277 1.00 0.00 O ATOM 5 CB ILE A 1 -0.590 10.945 -5.375 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.221 10.161 -6.640 1.00 0.00 C ATOM 7 CG2 ILE A 1 -0.148 10.159 -4.135 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.299 11.022 -7.900 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.383 13.339 -4.710 1.00 0.00 H new ATOM 0 H2 ILE A 1 -3.110 12.166 -3.721 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.430 12.408 -3.657 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.316 11.853 -6.302 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.043 11.888 -5.376 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.789 9.763 -6.537 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.891 9.307 -6.744 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.904 9.889 -4.231 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.285 10.775 -3.246 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.748 9.253 -4.045 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.029 10.421 -8.768 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.315 11.399 -8.021 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.391 11.861 -7.810 1.00 0.00 H new ATOM 22 N VAL A 2 -3.653 9.917 -6.487 1.00 0.00 N ATOM 23 CA VAL A 2 -4.807 9.001 -6.642 1.00 0.00 C ATOM 24 C VAL A 2 -4.347 7.533 -6.666 1.00 0.00 C ATOM 25 O VAL A 2 -4.158 6.937 -7.721 1.00 0.00 O ATOM 26 CB VAL A 2 -5.648 9.393 -7.883 1.00 0.00 C ATOM 27 CG1 VAL A 2 -6.863 8.484 -8.095 1.00 0.00 C ATOM 28 CG2 VAL A 2 -6.163 10.832 -7.789 1.00 0.00 C ATOM 0 H VAL A 2 -3.327 10.308 -7.371 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.459 9.102 -5.774 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.965 9.284 -8.726 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.411 8.810 -8.979 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.528 7.456 -8.234 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.515 8.539 -7.223 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.748 11.068 -8.678 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.790 10.937 -6.904 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.318 11.517 -7.718 1.00 0.00 H new ATOM 38 N CYS A 3 -4.200 6.978 -5.463 1.00 0.00 N ATOM 39 CA CYS A 3 -3.676 5.627 -5.186 1.00 0.00 C ATOM 40 C CYS A 3 -3.912 5.301 -3.713 1.00 0.00 C ATOM 41 O CYS A 3 -5.001 5.542 -3.195 1.00 0.00 O ATOM 42 CB CYS A 3 -2.224 5.462 -5.669 1.00 0.00 C ATOM 43 SG CYS A 3 -1.126 6.907 -5.545 1.00 0.00 S ATOM 0 H CYS A 3 -4.453 7.476 -4.610 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.219 4.881 -5.766 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.772 4.647 -5.103 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.251 5.149 -6.713 1.00 0.00 H new ATOM 48 N HIS A 4 -2.863 4.964 -2.982 1.00 0.00 N ATOM 49 CA HIS A 4 -3.008 4.387 -1.638 1.00 0.00 C ATOM 50 C HIS A 4 -3.212 5.433 -0.529 1.00 0.00 C ATOM 51 O HIS A 4 -2.264 5.892 0.114 1.00 0.00 O ATOM 52 CB HIS A 4 -1.854 3.413 -1.406 1.00 0.00 C ATOM 53 CG HIS A 4 -2.025 2.187 -2.307 1.00 0.00 C ATOM 54 ND1 HIS A 4 -2.851 1.181 -2.052 1.00 0.00 N ATOM 55 CD2 HIS A 4 -1.609 2.052 -3.572 1.00 0.00 C ATOM 56 CE1 HIS A 4 -2.987 0.455 -3.156 1.00 0.00 C ATOM 57 NE2 HIS A 4 -2.227 1.005 -4.082 1.00 0.00 N ATOM 0 H HIS A 4 -1.897 5.077 -3.289 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.940 3.825 -1.584 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.904 3.903 -1.618 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.828 3.107 -0.360 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.897 2.685 -4.082 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.605 -0.423 -3.273 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.132 0.673 -5.042 1.00 0.00 H new ATOM 65 N THR A 5 -4.446 5.925 -0.475 1.00 0.00 N ATOM 66 CA THR A 5 -4.923 6.726 0.666 1.00 0.00 C ATOM 67 C THR A 5 -5.584 5.801 1.717 1.00 0.00 C ATOM 68 O THR A 5 -5.705 6.162 2.885 1.00 0.00 O ATOM 69 CB THR A 5 -5.734 8.003 0.432 1.00 0.00 C ATOM 70 OG1 THR A 5 -5.579 8.781 1.615 1.00 0.00 O ATOM 71 CG2 THR A 5 -7.222 7.801 0.154 1.00 0.00 C ATOM 0 H THR A 5 -5.142 5.787 -1.207 1.00 0.00 H new ATOM 0 HA THR A 5 -3.998 7.174 1.029 1.00 0.00 H new ATOM 0 HB THR A 5 -5.355 8.478 -0.473 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.620 8.195 2.400 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.699 8.770 0.004 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.345 7.193 -0.742 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.685 7.296 1.002 1.00 0.00 H new ATOM 79 N THR A 6 -6.277 4.820 1.133 1.00 0.00 N ATOM 80 CA THR A 6 -6.754 3.538 1.730 1.00 0.00 C ATOM 81 C THR A 6 -7.631 3.614 2.993 1.00 0.00 C ATOM 82 O THR A 6 -8.835 3.402 2.886 1.00 0.00 O ATOM 83 CB THR A 6 -5.580 2.571 1.852 1.00 0.00 C ATOM 84 OG1 THR A 6 -4.434 3.257 2.372 1.00 0.00 O ATOM 85 CG2 THR A 6 -5.288 1.849 0.527 1.00 0.00 C ATOM 0 H THR A 6 -6.548 4.893 0.152 1.00 0.00 H new ATOM 0 HA THR A 6 -7.488 3.150 1.023 1.00 0.00 H new ATOM 0 HB THR A 6 -5.849 1.786 2.559 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.618 2.796 2.084 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.445 1.171 0.660 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.166 1.280 0.221 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.045 2.583 -0.241 1.00 0.00 H new ATOM 93 N ALA A 7 -6.990 3.861 4.132 1.00 0.00 N ATOM 94 CA ALA A 7 -7.550 3.938 5.499 1.00 0.00 C ATOM 95 C ALA A 7 -9.070 3.723 5.675 1.00 0.00 C ATOM 96 O ALA A 7 -9.504 2.591 5.860 1.00 0.00 O ATOM 97 CB ALA A 7 -7.065 5.238 6.153 1.00 0.00 C ATOM 0 H ALA A 7 -5.984 4.027 4.135 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.163 3.058 6.013 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.469 5.310 7.163 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.976 5.239 6.197 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.405 6.090 5.564 1.00 0.00 H new ATOM 103 N THR A 8 -9.859 4.766 5.414 1.00 0.00 N ATOM 104 CA THR A 8 -11.304 4.831 5.710 1.00 0.00 C ATOM 105 C THR A 8 -12.234 4.080 4.713 1.00 0.00 C ATOM 106 O THR A 8 -13.369 4.457 4.469 1.00 0.00 O ATOM 107 CB THR A 8 -11.677 6.326 5.879 1.00 0.00 C ATOM 108 OG1 THR A 8 -13.003 6.449 6.379 1.00 0.00 O ATOM 109 CG2 THR A 8 -11.470 7.156 4.611 1.00 0.00 C ATOM 0 H THR A 8 -9.507 5.618 4.978 1.00 0.00 H new ATOM 0 HA THR A 8 -11.481 4.279 6.633 1.00 0.00 H new ATOM 0 HB THR A 8 -10.984 6.744 6.610 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.607 5.892 5.845 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.751 8.191 4.804 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.422 7.114 4.316 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.089 6.755 3.809 1.00 0.00 H new ATOM 117 N SER A 9 -11.709 2.928 4.263 1.00 0.00 N ATOM 118 CA SER A 9 -12.298 1.990 3.291 1.00 0.00 C ATOM 119 C SER A 9 -11.473 0.692 3.217 1.00 0.00 C ATOM 120 O SER A 9 -10.307 0.689 3.633 1.00 0.00 O ATOM 121 CB SER A 9 -12.294 2.657 1.908 1.00 0.00 C ATOM 122 OG SER A 9 -12.988 1.819 0.986 1.00 0.00 O ATOM 0 H SER A 9 -10.799 2.605 4.591 1.00 0.00 H new ATOM 0 HA SER A 9 -13.313 1.743 3.604 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.772 3.635 1.961 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.270 2.820 1.572 1.00 0.00 H new ATOM 0 HG SER A 9 -12.377 1.541 0.272 1.00 0.00 H new ATOM 128 N PRO A 10 -12.084 -0.434 2.809 1.00 0.00 N ATOM 129 CA PRO A 10 -11.351 -1.595 2.274 1.00 0.00 C ATOM 130 C PRO A 10 -10.755 -1.242 0.901 1.00 0.00 C ATOM 131 O PRO A 10 -11.301 -1.548 -0.165 1.00 0.00 O ATOM 132 CB PRO A 10 -12.358 -2.750 2.246 1.00 0.00 C ATOM 133 CG PRO A 10 -13.714 -2.056 2.248 1.00 0.00 C ATOM 134 CD PRO A 10 -13.488 -0.787 3.085 1.00 0.00 C ATOM 0 HA PRO A 10 -10.497 -1.889 2.884 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.229 -3.371 1.360 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.242 -3.402 3.112 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.038 -1.813 1.236 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.485 -2.690 2.686 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -14.168 0.013 2.791 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.653 -0.972 4.146 1.00 0.00 H new ATOM 142 N ILE A 11 -9.644 -0.528 1.005 1.00 0.00 N ATOM 143 CA ILE A 11 -8.898 0.167 -0.076 1.00 0.00 C ATOM 144 C ILE A 11 -9.754 1.311 -0.667 1.00 0.00 C ATOM 145 O ILE A 11 -10.919 1.141 -1.029 1.00 0.00 O ATOM 146 CB ILE A 11 -8.346 -0.728 -1.207 1.00 0.00 C ATOM 147 CG1 ILE A 11 -7.695 -2.004 -0.657 1.00 0.00 C ATOM 148 CG2 ILE A 11 -7.309 0.075 -2.014 1.00 0.00 C ATOM 149 CD1 ILE A 11 -7.532 -3.130 -1.682 1.00 0.00 C ATOM 0 H ILE A 11 -9.192 -0.399 1.910 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.008 0.559 0.417 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.177 -1.031 -1.844 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.714 -1.751 -0.255 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.295 -2.372 0.175 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.912 -0.547 -2.816 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.785 0.958 -2.441 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.496 0.383 -1.357 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.064 -3.991 -1.205 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.511 -3.416 -2.067 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.905 -2.785 -2.504 1.00 0.00 H new ATOM 161 N SER A 12 -9.246 2.513 -0.451 1.00 0.00 N ATOM 162 CA SER A 12 -9.632 3.677 -1.264 1.00 0.00 C ATOM 163 C SER A 12 -8.426 4.115 -2.105 1.00 0.00 C ATOM 164 O SER A 12 -7.418 4.612 -1.613 1.00 0.00 O ATOM 165 CB SER A 12 -10.193 4.809 -0.403 1.00 0.00 C ATOM 166 OG SER A 12 -9.218 5.256 0.536 1.00 0.00 O ATOM 0 H SER A 12 -8.564 2.718 0.279 1.00 0.00 H new ATOM 0 HA SER A 12 -10.442 3.398 -1.938 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.500 5.639 -1.039 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.083 4.465 0.124 1.00 0.00 H new ATOM 0 HG SER A 12 -9.249 4.689 1.335 1.00 0.00 H new ATOM 172 N ALA A 13 -8.496 3.688 -3.363 1.00 0.00 N ATOM 173 CA ALA A 13 -7.479 3.990 -4.383 1.00 0.00 C ATOM 174 C ALA A 13 -7.593 5.438 -4.924 1.00 0.00 C ATOM 175 O ALA A 13 -7.502 5.713 -6.122 1.00 0.00 O ATOM 176 CB ALA A 13 -7.544 2.919 -5.479 1.00 0.00 C ATOM 0 H ALA A 13 -9.265 3.117 -3.713 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.489 3.952 -3.928 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.794 3.132 -6.241 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.349 1.939 -5.042 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.535 2.923 -5.933 1.00 0.00 H new ATOM 182 N VAL A 14 -7.621 6.361 -3.976 1.00 0.00 N ATOM 183 CA VAL A 14 -7.903 7.793 -4.217 1.00 0.00 C ATOM 184 C VAL A 14 -6.815 8.742 -3.690 1.00 0.00 C ATOM 185 O VAL A 14 -5.727 8.318 -3.312 1.00 0.00 O ATOM 186 CB VAL A 14 -9.315 8.189 -3.719 1.00 0.00 C ATOM 187 CG1 VAL A 14 -10.384 7.601 -4.633 1.00 0.00 C ATOM 188 CG2 VAL A 14 -9.631 7.858 -2.256 1.00 0.00 C ATOM 0 H VAL A 14 -7.447 6.146 -2.994 1.00 0.00 H new ATOM 0 HA VAL A 14 -7.886 7.917 -5.300 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.320 9.278 -3.761 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -11.371 7.888 -4.270 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -10.245 7.980 -5.646 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -10.301 6.514 -4.638 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.645 8.181 -2.021 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.547 6.783 -2.100 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -8.926 8.375 -1.605 1.00 0.00 H new ATOM 198 N THR A 15 -7.145 10.032 -3.711 1.00 0.00 N ATOM 199 CA THR A 15 -6.258 11.163 -3.361 1.00 0.00 C ATOM 200 C THR A 15 -5.662 11.113 -1.955 1.00 0.00 C ATOM 201 O THR A 15 -6.386 11.195 -0.969 1.00 0.00 O ATOM 202 CB THR A 15 -7.033 12.485 -3.499 1.00 0.00 C ATOM 203 OG1 THR A 15 -8.345 12.299 -2.951 1.00 0.00 O ATOM 204 CG2 THR A 15 -7.089 12.984 -4.939 1.00 0.00 C ATOM 0 H THR A 15 -8.078 10.342 -3.983 1.00 0.00 H new ATOM 0 HA THR A 15 -5.422 11.090 -4.057 1.00 0.00 H new ATOM 0 HB THR A 15 -6.507 13.262 -2.944 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.275 11.876 -2.070 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.647 13.919 -4.978 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.076 13.150 -5.306 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.584 12.240 -5.563 1.00 0.00 H new ATOM 212 N CYS A 16 -4.356 10.860 -1.937 1.00 0.00 N ATOM 213 CA CYS A 16 -3.518 11.009 -0.735 1.00 0.00 C ATOM 214 C CYS A 16 -3.397 12.463 -0.272 1.00 0.00 C ATOM 215 O CYS A 16 -3.336 13.362 -1.108 1.00 0.00 O ATOM 216 CB CYS A 16 -2.104 10.491 -1.003 1.00 0.00 C ATOM 217 SG CYS A 16 -2.003 8.680 -1.231 1.00 0.00 S ATOM 0 H CYS A 16 -3.840 10.543 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.011 10.430 0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.712 10.981 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.460 10.778 -0.172 1.00 0.00 H new ATOM 222 N PRO A 17 -3.341 12.694 1.059 1.00 0.00 N ATOM 223 CA PRO A 17 -3.085 14.027 1.640 1.00 0.00 C ATOM 224 C PRO A 17 -1.781 14.644 1.101 1.00 0.00 C ATOM 225 O PRO A 17 -0.816 13.910 0.879 1.00 0.00 O ATOM 226 CB PRO A 17 -2.977 13.755 3.144 1.00 0.00 C ATOM 227 CG PRO A 17 -3.927 12.583 3.353 1.00 0.00 C ATOM 228 CD PRO A 17 -3.709 11.729 2.107 1.00 0.00 C ATOM 0 HA PRO A 17 -3.868 14.743 1.389 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.957 13.504 3.436 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.273 14.623 3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.693 12.033 4.264 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.962 12.914 3.438 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.921 10.993 2.263 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.611 11.178 1.840 1.00 0.00 H new ATOM 236 N PRO A 18 -1.779 15.962 0.833 1.00 0.00 N ATOM 237 CA PRO A 18 -0.599 16.702 0.341 1.00 0.00 C ATOM 238 C PRO A 18 0.561 16.719 1.354 1.00 0.00 C ATOM 239 O PRO A 18 0.417 17.215 2.471 1.00 0.00 O ATOM 240 CB PRO A 18 -1.096 18.108 0.045 1.00 0.00 C ATOM 241 CG PRO A 18 -2.579 17.903 -0.264 1.00 0.00 C ATOM 242 CD PRO A 18 -2.993 16.805 0.714 1.00 0.00 C ATOM 0 HA PRO A 18 -0.185 16.219 -0.544 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -0.951 18.773 0.897 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.567 18.551 -0.799 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.152 18.817 -0.109 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.736 17.600 -1.299 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.289 17.219 1.678 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.842 16.234 0.338 1.00 0.00 H new ATOM 250 N GLY A 19 1.592 15.973 0.993 1.00 0.00 N ATOM 251 CA GLY A 19 2.914 15.933 1.659 1.00 0.00 C ATOM 252 C GLY A 19 3.819 14.885 1.003 1.00 0.00 C ATOM 253 O GLY A 19 3.826 13.735 1.441 1.00 0.00 O ATOM 0 H GLY A 19 1.543 15.344 0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.385 16.914 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.787 15.701 2.716 1.00 0.00 H new ATOM 257 N GLU A 20 4.631 15.336 0.040 1.00 0.00 N ATOM 258 CA GLU A 20 5.467 14.519 -0.894 1.00 0.00 C ATOM 259 C GLU A 20 5.037 13.055 -1.060 1.00 0.00 C ATOM 260 O GLU A 20 5.830 12.112 -1.184 1.00 0.00 O ATOM 261 CB GLU A 20 6.932 14.771 -0.477 1.00 0.00 C ATOM 262 CG GLU A 20 7.999 14.274 -1.459 1.00 0.00 C ATOM 263 CD GLU A 20 7.851 14.864 -2.866 1.00 0.00 C ATOM 264 OE1 GLU A 20 8.224 16.043 -3.036 1.00 0.00 O ATOM 265 OE2 GLU A 20 7.296 14.151 -3.732 1.00 0.00 O ATOM 0 H GLU A 20 4.740 16.336 -0.131 1.00 0.00 H new ATOM 0 HA GLU A 20 5.323 14.840 -1.926 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.070 15.842 -0.332 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.103 14.294 0.488 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.986 14.524 -1.070 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.947 13.187 -1.521 1.00 0.00 H new ATOM 272 N ASN A 21 3.758 12.968 -1.388 1.00 0.00 N ATOM 273 CA ASN A 21 2.979 11.718 -1.415 1.00 0.00 C ATOM 274 C ASN A 21 3.229 10.759 -2.588 1.00 0.00 C ATOM 275 O ASN A 21 2.916 11.027 -3.747 1.00 0.00 O ATOM 276 CB ASN A 21 1.475 12.007 -1.226 1.00 0.00 C ATOM 277 CG ASN A 21 1.014 13.321 -1.863 1.00 0.00 C ATOM 278 OD1 ASN A 21 1.075 14.373 -1.255 1.00 0.00 O ATOM 279 ND2 ASN A 21 0.845 13.358 -3.163 1.00 0.00 N ATOM 0 H ASN A 21 3.207 13.784 -1.653 1.00 0.00 H new ATOM 0 HA ASN A 21 3.365 11.156 -0.564 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.900 11.185 -1.653 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.250 12.032 -0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.768 14.255 -3.642 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.791 12.490 -3.695 1.00 0.00 H new ATOM 286 N LEU A 22 4.056 9.779 -2.239 1.00 0.00 N ATOM 287 CA LEU A 22 4.097 8.471 -2.928 1.00 0.00 C ATOM 288 C LEU A 22 3.248 7.424 -2.228 1.00 0.00 C ATOM 289 O LEU A 22 3.065 7.390 -1.007 1.00 0.00 O ATOM 290 CB LEU A 22 5.530 8.026 -3.225 1.00 0.00 C ATOM 291 CG LEU A 22 6.514 7.973 -2.044 1.00 0.00 C ATOM 292 CD1 LEU A 22 6.254 6.798 -1.096 1.00 0.00 C ATOM 293 CD2 LEU A 22 7.914 7.817 -2.627 1.00 0.00 C ATOM 0 H LEU A 22 4.722 9.858 -1.471 1.00 0.00 H new ATOM 0 HA LEU A 22 3.630 8.599 -3.905 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.488 7.033 -3.673 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.942 8.699 -3.977 1.00 0.00 H new ATOM 0 HG LEU A 22 6.395 8.887 -1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.982 6.817 -0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.248 6.879 -0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.347 5.861 -1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.643 7.775 -1.817 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.965 6.897 -3.209 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.136 8.667 -3.272 1.00 0.00 H new ATOM 305 N CYS A 23 2.749 6.579 -3.106 1.00 0.00 N ATOM 306 CA CYS A 23 1.915 5.405 -2.810 1.00 0.00 C ATOM 307 C CYS A 23 2.838 4.201 -2.944 1.00 0.00 C ATOM 308 O CYS A 23 3.512 4.038 -3.957 1.00 0.00 O ATOM 309 CB CYS A 23 0.800 5.357 -3.858 1.00 0.00 C ATOM 310 SG CYS A 23 -0.410 6.700 -3.665 1.00 0.00 S ATOM 0 H CYS A 23 2.917 6.689 -4.106 1.00 0.00 H new ATOM 0 HA CYS A 23 1.462 5.429 -1.819 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.241 5.412 -4.853 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.285 4.399 -3.790 1.00 0.00 H new ATOM 315 N TYR A 24 2.897 3.408 -1.893 1.00 0.00 N ATOM 316 CA TYR A 24 3.959 2.397 -1.780 1.00 0.00 C ATOM 317 C TYR A 24 3.539 0.931 -1.556 1.00 0.00 C ATOM 318 O TYR A 24 4.136 0.228 -0.747 1.00 0.00 O ATOM 319 CB TYR A 24 5.081 2.910 -0.847 1.00 0.00 C ATOM 320 CG TYR A 24 4.779 3.215 0.627 1.00 0.00 C ATOM 321 CD1 TYR A 24 3.638 3.937 1.025 1.00 0.00 C ATOM 322 CD2 TYR A 24 5.664 2.652 1.575 1.00 0.00 C ATOM 323 CE1 TYR A 24 3.312 4.017 2.395 1.00 0.00 C ATOM 324 CE2 TYR A 24 5.347 2.745 2.951 1.00 0.00 C ATOM 325 CZ TYR A 24 4.153 3.380 3.335 1.00 0.00 C ATOM 326 OH TYR A 24 3.650 3.131 4.567 1.00 0.00 O ATOM 0 H TYR A 24 2.241 3.433 -1.112 1.00 0.00 H new ATOM 0 HA TYR A 24 4.363 2.295 -2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.881 2.170 -0.867 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.479 3.822 -1.291 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.018 4.425 0.288 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.569 2.158 1.254 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.434 4.556 2.720 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.013 2.334 3.695 1.00 0.00 H new ATOM 0 HH TYR A 24 4.331 2.689 5.115 1.00 0.00 H new ATOM 336 N ARG A 25 2.791 0.404 -2.535 1.00 0.00 N ATOM 337 CA ARG A 25 2.140 -0.927 -2.452 1.00 0.00 C ATOM 338 C ARG A 25 3.128 -2.089 -2.648 1.00 0.00 C ATOM 339 O ARG A 25 4.137 -1.917 -3.326 1.00 0.00 O ATOM 340 CB ARG A 25 0.948 -1.008 -3.419 1.00 0.00 C ATOM 341 CG ARG A 25 0.015 -2.228 -3.319 1.00 0.00 C ATOM 342 CD ARG A 25 0.516 -3.499 -4.007 1.00 0.00 C ATOM 343 NE ARG A 25 0.564 -3.420 -5.479 1.00 0.00 N ATOM 344 CZ ARG A 25 1.574 -3.043 -6.268 1.00 0.00 C ATOM 345 NH1 ARG A 25 2.781 -2.741 -5.814 1.00 0.00 N ATOM 346 NH2 ARG A 25 1.421 -3.109 -7.576 1.00 0.00 N ATOM 0 H ARG A 25 2.614 0.886 -3.416 1.00 0.00 H new ATOM 0 HA ARG A 25 1.758 -1.038 -1.437 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.343 -0.113 -3.278 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.340 -0.970 -4.435 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.154 -2.449 -2.265 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.951 -1.961 -3.747 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.515 -3.728 -3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.129 -4.330 -3.721 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.293 -3.691 -5.962 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.977 -2.790 -4.814 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.515 -2.459 -6.464 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.542 -3.444 -7.970 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.182 -2.825 -8.193 1.00 0.00 H new ATOM 360 N LYS A 26 2.951 -3.058 -1.755 1.00 0.00 N ATOM 361 CA LYS A 26 3.326 -4.496 -1.916 1.00 0.00 C ATOM 362 C LYS A 26 3.003 -5.389 -0.705 1.00 0.00 C ATOM 363 O LYS A 26 2.093 -5.093 0.082 1.00 0.00 O ATOM 364 CB LYS A 26 4.650 -4.771 -2.625 1.00 0.00 C ATOM 365 CG LYS A 26 4.395 -5.246 -4.056 1.00 0.00 C ATOM 366 CD LYS A 26 5.713 -5.602 -4.752 1.00 0.00 C ATOM 367 CE LYS A 26 5.457 -6.078 -6.183 1.00 0.00 C ATOM 368 NZ LYS A 26 5.009 -4.951 -7.000 1.00 0.00 N ATOM 0 H LYS A 26 2.523 -2.873 -0.848 1.00 0.00 H new ATOM 0 HA LYS A 26 2.618 -4.847 -2.666 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.259 -3.867 -2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.213 -5.527 -2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.738 -6.116 -4.044 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.881 -4.466 -4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.370 -4.732 -4.765 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.228 -6.382 -4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.367 -6.506 -6.603 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.703 -6.865 -6.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.449 -5.007 -7.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.974 -4.984 -7.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.285 -4.059 -6.542 1.00 0.00 H new ATOM 382 N MET A 27 3.670 -6.545 -0.700 1.00 0.00 N ATOM 383 CA MET A 27 3.414 -7.720 0.171 1.00 0.00 C ATOM 384 C MET A 27 4.670 -8.045 0.996 1.00 0.00 C ATOM 385 O MET A 27 5.783 -8.013 0.484 1.00 0.00 O ATOM 386 CB MET A 27 3.091 -8.947 -0.677 1.00 0.00 C ATOM 387 CG MET A 27 1.785 -8.917 -1.491 1.00 0.00 C ATOM 388 SD MET A 27 1.753 -7.770 -2.914 1.00 0.00 S ATOM 389 CE MET A 27 0.189 -8.200 -3.632 1.00 0.00 C ATOM 0 H MET A 27 4.451 -6.707 -1.336 1.00 0.00 H new ATOM 0 HA MET A 27 2.575 -7.478 0.824 1.00 0.00 H new ATOM 0 HB2 MET A 27 3.917 -9.105 -1.370 1.00 0.00 H new ATOM 0 HB3 MET A 27 3.058 -9.814 -0.017 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.585 -9.924 -1.857 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.968 -8.654 -0.819 1.00 0.00 H new ATOM 0 HE1 MET A 27 0.351 -8.668 -4.603 1.00 0.00 H new ATOM 0 HE2 MET A 27 -0.333 -8.897 -2.976 1.00 0.00 H new ATOM 0 HE3 MET A 27 -0.413 -7.300 -3.758 1.00 0.00 H new ATOM 399 N TRP A 28 4.470 -8.356 2.280 1.00 0.00 N ATOM 400 CA TRP A 28 5.563 -8.765 3.193 1.00 0.00 C ATOM 401 C TRP A 28 5.055 -9.651 4.362 1.00 0.00 C ATOM 402 O TRP A 28 4.043 -10.337 4.227 1.00 0.00 O ATOM 403 CB TRP A 28 6.330 -7.508 3.624 1.00 0.00 C ATOM 404 CG TRP A 28 5.569 -6.527 4.531 1.00 0.00 C ATOM 405 CD1 TRP A 28 5.642 -6.539 5.860 1.00 0.00 C ATOM 406 CD2 TRP A 28 4.511 -5.694 4.176 1.00 0.00 C ATOM 407 NE1 TRP A 28 4.654 -5.814 6.369 1.00 0.00 N ATOM 408 CE2 TRP A 28 3.915 -5.305 5.390 1.00 0.00 C ATOM 409 CE3 TRP A 28 3.985 -5.237 2.956 1.00 0.00 C ATOM 410 CZ2 TRP A 28 2.743 -4.526 5.417 1.00 0.00 C ATOM 411 CZ3 TRP A 28 2.827 -4.445 2.968 1.00 0.00 C ATOM 412 CH2 TRP A 28 2.198 -4.095 4.183 1.00 0.00 C ATOM 0 H TRP A 28 3.552 -8.334 2.723 1.00 0.00 H new ATOM 0 HA TRP A 28 6.265 -9.417 2.674 1.00 0.00 H new ATOM 0 HB2 TRP A 28 7.237 -7.821 4.142 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.643 -6.973 2.727 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.392 -7.060 6.437 1.00 0.00 H new ATOM 0 HE1 TRP A 28 4.487 -5.669 7.365 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.465 -5.492 2.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 2.272 -4.264 6.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 2.410 -4.098 2.034 1.00 0.00 H new ATOM 0 HH2 TRP A 28 1.299 -3.497 4.171 1.00 0.00 H new ATOM 423 N CYS A 29 5.831 -9.742 5.439 1.00 0.00 N ATOM 424 CA CYS A 29 5.456 -10.497 6.648 1.00 0.00 C ATOM 425 C CYS A 29 5.322 -9.602 7.889 1.00 0.00 C ATOM 426 O CYS A 29 6.193 -8.780 8.174 1.00 0.00 O ATOM 427 CB CYS A 29 6.479 -11.599 6.949 1.00 0.00 C ATOM 428 SG CYS A 29 6.633 -12.873 5.645 1.00 0.00 S ATOM 0 H CYS A 29 6.745 -9.294 5.505 1.00 0.00 H new ATOM 0 HA CYS A 29 4.482 -10.936 6.433 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.454 -11.138 7.105 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.203 -12.087 7.884 1.00 0.00 H new ATOM 0 HG CYS A 29 7.523 -13.752 6.000 1.00 0.00 H new ATOM 560 N VAL A 39 1.280 -10.379 3.845 1.00 0.00 N ATOM 561 CA VAL A 39 0.691 -9.217 4.535 1.00 0.00 C ATOM 562 C VAL A 39 0.783 -8.029 3.565 1.00 0.00 C ATOM 563 O VAL A 39 1.881 -7.553 3.276 1.00 0.00 O ATOM 564 CB VAL A 39 1.422 -8.945 5.865 1.00 0.00 C ATOM 565 CG1 VAL A 39 0.898 -7.688 6.566 1.00 0.00 C ATOM 566 CG2 VAL A 39 1.260 -10.126 6.830 1.00 0.00 C ATOM 0 HA VAL A 39 -0.351 -9.397 4.799 1.00 0.00 H new ATOM 0 HB VAL A 39 2.472 -8.802 5.610 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.443 -7.537 7.498 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.041 -6.823 5.918 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.164 -7.808 6.782 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.785 -9.910 7.761 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.202 -10.283 7.038 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.679 -11.025 6.378 1.00 0.00 H new ATOM 576 N VAL A 40 -0.337 -7.841 2.899 1.00 0.00 N ATOM 577 CA VAL A 40 -0.502 -6.774 1.899 1.00 0.00 C ATOM 578 C VAL A 40 -1.492 -5.683 2.314 1.00 0.00 C ATOM 579 O VAL A 40 -2.511 -5.904 2.978 1.00 0.00 O ATOM 580 CB VAL A 40 -0.822 -7.365 0.509 1.00 0.00 C ATOM 581 CG1 VAL A 40 -2.087 -8.239 0.472 1.00 0.00 C ATOM 582 CG2 VAL A 40 -0.793 -6.317 -0.608 1.00 0.00 C ATOM 0 H VAL A 40 -1.168 -8.418 3.027 1.00 0.00 H new ATOM 0 HA VAL A 40 0.458 -6.263 1.834 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.000 -8.052 0.306 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.240 -8.615 -0.540 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.969 -9.079 1.157 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.949 -7.644 0.772 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.026 -6.794 -1.560 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.531 -5.543 -0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.199 -5.868 -0.660 1.00 0.00 H new ATOM 592 N GLU A 41 -1.036 -4.489 1.973 1.00 0.00 N ATOM 593 CA GLU A 41 -1.804 -3.232 1.942 1.00 0.00 C ATOM 594 C GLU A 41 -0.951 -2.224 1.149 1.00 0.00 C ATOM 595 O GLU A 41 -0.121 -2.635 0.323 1.00 0.00 O ATOM 596 CB GLU A 41 -2.174 -2.726 3.350 1.00 0.00 C ATOM 597 CG GLU A 41 -1.016 -2.331 4.274 1.00 0.00 C ATOM 598 CD GLU A 41 -1.486 -1.414 5.408 1.00 0.00 C ATOM 599 OE1 GLU A 41 -1.759 -0.229 5.100 1.00 0.00 O ATOM 600 OE2 GLU A 41 -1.480 -1.892 6.567 1.00 0.00 O ATOM 0 H GLU A 41 -0.065 -4.351 1.692 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.769 -3.382 1.457 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.828 -1.861 3.238 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.755 -3.503 3.847 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.564 -3.229 4.695 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.243 -1.827 3.694 1.00 0.00 H new ATOM 607 N LEU A 42 -1.350 -0.950 1.223 1.00 0.00 N ATOM 608 CA LEU A 42 -0.439 0.201 1.447 1.00 0.00 C ATOM 609 C LEU A 42 -1.110 1.571 1.481 1.00 0.00 C ATOM 610 O LEU A 42 -2.323 1.679 1.354 1.00 0.00 O ATOM 611 CB LEU A 42 0.888 0.167 0.689 1.00 0.00 C ATOM 612 CG LEU A 42 1.863 -0.479 1.676 1.00 0.00 C ATOM 613 CD1 LEU A 42 2.665 -1.610 1.051 1.00 0.00 C ATOM 614 CD2 LEU A 42 2.810 0.586 2.175 1.00 0.00 C ATOM 0 H LEU A 42 -2.328 -0.675 1.129 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.133 0.035 2.480 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.808 -0.413 -0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.212 1.169 0.406 1.00 0.00 H new ATOM 0 HG LEU A 42 1.282 -0.910 2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.340 -2.032 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.986 -2.385 0.697 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.245 -1.225 0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.514 0.145 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.357 1.010 1.333 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.243 1.373 2.672 1.00 0.00 H new ATOM 626 N GLY A 43 -0.327 2.515 2.007 1.00 0.00 N ATOM 627 CA GLY A 43 -0.747 3.910 2.179 1.00 0.00 C ATOM 628 C GLY A 43 0.113 4.899 1.396 1.00 0.00 C ATOM 629 O GLY A 43 0.700 4.575 0.362 1.00 0.00 O ATOM 0 H GLY A 43 0.624 2.333 2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.785 4.012 1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.710 4.166 3.238 1.00 0.00 H new ATOM 633 N CYS A 44 0.291 6.037 2.062 1.00 0.00 N ATOM 634 CA CYS A 44 0.971 7.204 1.492 1.00 0.00 C ATOM 635 C CYS A 44 1.947 7.846 2.478 1.00 0.00 C ATOM 636 O CYS A 44 1.562 8.283 3.561 1.00 0.00 O ATOM 637 CB CYS A 44 -0.064 8.220 1.006 1.00 0.00 C ATOM 638 SG CYS A 44 -0.041 8.353 -0.813 1.00 0.00 S ATOM 0 H CYS A 44 -0.033 6.179 3.018 1.00 0.00 H new ATOM 0 HA CYS A 44 1.565 6.863 0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.058 7.921 1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.142 9.195 1.449 1.00 0.00 H new ATOM 643 N ALA A 45 3.202 7.824 2.067 1.00 0.00 N ATOM 644 CA ALA A 45 4.318 8.398 2.830 1.00 0.00 C ATOM 645 C ALA A 45 5.042 9.451 1.975 1.00 0.00 C ATOM 646 O ALA A 45 5.145 9.323 0.757 1.00 0.00 O ATOM 647 CB ALA A 45 5.288 7.286 3.248 1.00 0.00 C ATOM 0 H ALA A 45 3.488 7.403 1.183 1.00 0.00 H new ATOM 0 HA ALA A 45 3.934 8.880 3.729 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.114 7.717 3.814 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.763 6.560 3.869 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.677 6.790 2.359 1.00 0.00 H new ATOM 653 N ALA A 46 5.506 10.494 2.661 1.00 0.00 N ATOM 654 CA ALA A 46 6.299 11.591 2.062 1.00 0.00 C ATOM 655 C ALA A 46 7.662 11.219 1.447 1.00 0.00 C ATOM 656 O ALA A 46 8.388 12.095 0.979 1.00 0.00 O ATOM 657 CB ALA A 46 6.470 12.672 3.138 1.00 0.00 C ATOM 0 H ALA A 46 5.345 10.612 3.661 1.00 0.00 H new ATOM 0 HA ALA A 46 5.734 11.932 1.195 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.051 13.500 2.733 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.490 13.034 3.449 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.990 12.250 3.998 1.00 0.00 H new ATOM 663 N THR A 47 7.962 9.916 1.403 1.00 0.00 N ATOM 664 CA THR A 47 9.227 9.306 0.919 1.00 0.00 C ATOM 665 C THR A 47 9.122 7.766 1.015 1.00 0.00 C ATOM 666 O THR A 47 8.196 7.240 1.629 1.00 0.00 O ATOM 667 CB THR A 47 10.466 9.844 1.662 1.00 0.00 C ATOM 668 OG1 THR A 47 11.654 9.342 1.020 1.00 0.00 O ATOM 669 CG2 THR A 47 10.491 9.540 3.166 1.00 0.00 C ATOM 0 H THR A 47 7.297 9.210 1.720 1.00 0.00 H new ATOM 0 HA THR A 47 9.366 9.589 -0.124 1.00 0.00 H new ATOM 0 HB THR A 47 10.421 10.931 1.598 1.00 0.00 H new ATOM 0 HG1 THR A 47 12.446 9.682 1.486 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.398 9.955 3.606 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.618 9.987 3.642 1.00 0.00 H new ATOM 0 HG23 THR A 47 10.475 8.461 3.319 1.00 0.00 H new ATOM 677 N CYS A 48 10.118 7.079 0.469 1.00 0.00 N ATOM 678 CA CYS A 48 10.205 5.610 0.430 1.00 0.00 C ATOM 679 C CYS A 48 11.216 5.120 1.487 1.00 0.00 C ATOM 680 O CYS A 48 12.417 5.331 1.330 1.00 0.00 O ATOM 681 CB CYS A 48 10.574 5.205 -1.000 1.00 0.00 C ATOM 682 SG CYS A 48 10.143 3.475 -1.413 1.00 0.00 S ATOM 0 H CYS A 48 10.915 7.535 0.026 1.00 0.00 H new ATOM 0 HA CYS A 48 9.255 5.138 0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.069 5.872 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.645 5.347 -1.143 1.00 0.00 H new ATOM 687 N PRO A 49 10.725 4.563 2.614 1.00 0.00 N ATOM 688 CA PRO A 49 11.527 4.296 3.827 1.00 0.00 C ATOM 689 C PRO A 49 12.622 3.229 3.683 1.00 0.00 C ATOM 690 O PRO A 49 12.416 2.028 3.879 1.00 0.00 O ATOM 691 CB PRO A 49 10.497 3.969 4.911 1.00 0.00 C ATOM 692 CG PRO A 49 9.331 3.363 4.133 1.00 0.00 C ATOM 693 CD PRO A 49 9.320 4.134 2.812 1.00 0.00 C ATOM 0 HA PRO A 49 12.130 5.170 4.074 1.00 0.00 H new ATOM 0 HB2 PRO A 49 10.896 3.268 5.644 1.00 0.00 H new ATOM 0 HB3 PRO A 49 10.193 4.862 5.457 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.474 2.295 3.969 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.390 3.480 4.670 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.978 3.505 1.990 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.647 4.991 2.859 1.00 0.00 H new ATOM 701 N SER A 50 13.784 3.709 3.269 1.00 0.00 N ATOM 702 CA SER A 50 15.040 2.937 3.231 1.00 0.00 C ATOM 703 C SER A 50 15.582 2.718 4.658 1.00 0.00 C ATOM 704 O SER A 50 15.289 3.494 5.563 1.00 0.00 O ATOM 705 CB SER A 50 16.054 3.687 2.367 1.00 0.00 C ATOM 706 OG SER A 50 17.277 2.948 2.243 1.00 0.00 O ATOM 0 H SER A 50 13.895 4.668 2.940 1.00 0.00 H new ATOM 0 HA SER A 50 14.856 1.955 2.796 1.00 0.00 H new ATOM 0 HB2 SER A 50 15.632 3.865 1.378 1.00 0.00 H new ATOM 0 HB3 SER A 50 16.259 4.663 2.807 1.00 0.00 H new ATOM 0 HG SER A 50 17.094 1.992 2.355 1.00 0.00 H new ATOM 712 N LYS A 51 16.337 1.620 4.805 1.00 0.00 N ATOM 713 CA LYS A 51 16.860 1.036 6.058 1.00 0.00 C ATOM 714 C LYS A 51 15.896 0.103 6.812 1.00 0.00 C ATOM 715 O LYS A 51 16.297 -0.612 7.739 1.00 0.00 O ATOM 716 CB LYS A 51 17.485 2.067 7.029 1.00 0.00 C ATOM 717 CG LYS A 51 18.643 2.849 6.394 1.00 0.00 C ATOM 718 CD LYS A 51 18.834 4.168 7.158 1.00 0.00 C ATOM 719 CE LYS A 51 19.915 5.039 6.528 1.00 0.00 C ATOM 720 NZ LYS A 51 19.944 6.339 7.221 1.00 0.00 N ATOM 0 H LYS A 51 16.622 1.073 3.993 1.00 0.00 H new ATOM 0 HA LYS A 51 17.663 0.402 5.683 1.00 0.00 H new ATOM 0 HB2 LYS A 51 16.715 2.766 7.356 1.00 0.00 H new ATOM 0 HB3 LYS A 51 17.845 1.551 7.919 1.00 0.00 H new ATOM 0 HG2 LYS A 51 19.559 2.259 6.427 1.00 0.00 H new ATOM 0 HG3 LYS A 51 18.431 3.050 5.344 1.00 0.00 H new ATOM 0 HD2 LYS A 51 17.892 4.716 7.177 1.00 0.00 H new ATOM 0 HD3 LYS A 51 19.099 3.953 8.193 1.00 0.00 H new ATOM 0 HE2 LYS A 51 20.886 4.549 6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 51 19.713 5.182 5.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 20.679 6.941 6.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 19.018 6.804 7.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 20.155 6.191 8.228 1.00 0.00 H new ATOM 734 N LYS A 52 14.671 0.021 6.302 1.00 0.00 N ATOM 735 CA LYS A 52 13.665 -0.950 6.768 1.00 0.00 C ATOM 736 C LYS A 52 14.064 -2.396 6.361 1.00 0.00 C ATOM 737 O LYS A 52 14.804 -2.542 5.383 1.00 0.00 O ATOM 738 CB LYS A 52 12.261 -0.568 6.270 1.00 0.00 C ATOM 739 CG LYS A 52 11.871 -1.029 4.856 1.00 0.00 C ATOM 740 CD LYS A 52 10.437 -0.602 4.532 1.00 0.00 C ATOM 741 CE LYS A 52 9.940 -1.204 3.217 1.00 0.00 C ATOM 742 NZ LYS A 52 9.499 -2.592 3.414 1.00 0.00 N ATOM 0 H LYS A 52 14.339 0.625 5.550 1.00 0.00 H new ATOM 0 HA LYS A 52 13.633 -0.922 7.857 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.531 -0.973 6.971 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.172 0.518 6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.558 -0.603 4.125 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.960 -2.113 4.783 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.776 -0.908 5.343 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.387 0.485 4.474 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.115 -0.607 2.827 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.736 -1.172 2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.665 -3.136 2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.035 -3.019 4.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.484 -2.605 3.642 1.00 0.00 H new ATOM 756 N PRO A 53 13.638 -3.433 7.090 1.00 0.00 N ATOM 757 CA PRO A 53 13.843 -4.848 6.694 1.00 0.00 C ATOM 758 C PRO A 53 13.294 -5.069 5.281 1.00 0.00 C ATOM 759 O PRO A 53 12.094 -4.922 5.040 1.00 0.00 O ATOM 760 CB PRO A 53 13.068 -5.664 7.734 1.00 0.00 C ATOM 761 CG PRO A 53 13.164 -4.793 8.989 1.00 0.00 C ATOM 762 CD PRO A 53 13.049 -3.367 8.446 1.00 0.00 C ATOM 0 HA PRO A 53 14.893 -5.138 6.670 1.00 0.00 H new ATOM 0 HB2 PRO A 53 12.033 -5.826 7.432 1.00 0.00 H new ATOM 0 HB3 PRO A 53 13.512 -6.647 7.889 1.00 0.00 H new ATOM 0 HG2 PRO A 53 12.365 -5.019 9.696 1.00 0.00 H new ATOM 0 HG3 PRO A 53 14.107 -4.948 9.513 1.00 0.00 H new ATOM 0 HD2 PRO A 53 12.010 -3.039 8.411 1.00 0.00 H new ATOM 0 HD3 PRO A 53 13.586 -2.658 9.077 1.00 0.00 H new ATOM 770 N TYR A 54 14.239 -5.213 4.346 1.00 0.00 N ATOM 771 CA TYR A 54 13.966 -5.171 2.895 1.00 0.00 C ATOM 772 C TYR A 54 13.106 -6.312 2.344 1.00 0.00 C ATOM 773 O TYR A 54 13.555 -7.412 2.047 1.00 0.00 O ATOM 774 CB TYR A 54 15.278 -4.979 2.124 1.00 0.00 C ATOM 775 CG TYR A 54 15.905 -3.600 2.357 1.00 0.00 C ATOM 776 CD1 TYR A 54 15.153 -2.442 2.041 1.00 0.00 C ATOM 777 CD2 TYR A 54 17.243 -3.515 2.806 1.00 0.00 C ATOM 778 CE1 TYR A 54 15.751 -1.168 2.173 1.00 0.00 C ATOM 779 CE2 TYR A 54 17.843 -2.244 2.928 1.00 0.00 C ATOM 780 CZ TYR A 54 17.090 -1.096 2.616 1.00 0.00 C ATOM 781 OH TYR A 54 17.641 0.138 2.714 1.00 0.00 O ATOM 0 H TYR A 54 15.223 -5.363 4.570 1.00 0.00 H new ATOM 0 HA TYR A 54 13.326 -4.304 2.735 1.00 0.00 H new ATOM 0 HB2 TYR A 54 15.987 -5.751 2.423 1.00 0.00 H new ATOM 0 HB3 TYR A 54 15.091 -5.113 1.059 1.00 0.00 H new ATOM 0 HD1 TYR A 54 14.131 -2.532 1.702 1.00 0.00 H new ATOM 0 HD2 TYR A 54 17.797 -4.409 3.052 1.00 0.00 H new ATOM 0 HE1 TYR A 54 15.197 -0.271 1.940 1.00 0.00 H new ATOM 0 HE2 TYR A 54 18.868 -2.153 3.257 1.00 0.00 H new ATOM 0 HH TYR A 54 18.565 0.059 3.030 1.00 0.00 H new ATOM 791 N GLU A 55 11.808 -6.002 2.413 1.00 0.00 N ATOM 792 CA GLU A 55 10.679 -6.842 1.975 1.00 0.00 C ATOM 793 C GLU A 55 9.899 -6.043 0.918 1.00 0.00 C ATOM 794 O GLU A 55 9.748 -4.826 1.067 1.00 0.00 O ATOM 795 CB GLU A 55 9.799 -7.096 3.205 1.00 0.00 C ATOM 796 CG GLU A 55 10.501 -7.915 4.292 1.00 0.00 C ATOM 797 CD GLU A 55 9.645 -7.980 5.564 1.00 0.00 C ATOM 798 OE1 GLU A 55 8.699 -8.796 5.585 1.00 0.00 O ATOM 799 OE2 GLU A 55 9.976 -7.217 6.506 1.00 0.00 O ATOM 0 H GLU A 55 11.495 -5.110 2.796 1.00 0.00 H new ATOM 0 HA GLU A 55 11.003 -7.793 1.551 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.488 -6.139 3.624 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.894 -7.618 2.894 1.00 0.00 H new ATOM 0 HG2 GLU A 55 10.694 -8.924 3.926 1.00 0.00 H new ATOM 0 HG3 GLU A 55 11.469 -7.469 4.522 1.00 0.00 H new ATOM 806 N GLU A 56 9.293 -6.739 -0.053 1.00 0.00 N ATOM 807 CA GLU A 56 8.811 -6.086 -1.285 1.00 0.00 C ATOM 808 C GLU A 56 7.689 -5.058 -1.062 1.00 0.00 C ATOM 809 O GLU A 56 6.649 -5.376 -0.480 1.00 0.00 O ATOM 810 CB GLU A 56 8.439 -7.070 -2.402 1.00 0.00 C ATOM 811 CG GLU A 56 7.411 -8.134 -2.009 1.00 0.00 C ATOM 812 CD GLU A 56 6.697 -8.756 -3.205 1.00 0.00 C ATOM 813 OE1 GLU A 56 7.375 -9.482 -3.972 1.00 0.00 O ATOM 814 OE2 GLU A 56 5.462 -8.551 -3.291 1.00 0.00 O ATOM 0 H GLU A 56 9.124 -7.744 -0.014 1.00 0.00 H new ATOM 0 HA GLU A 56 9.682 -5.525 -1.625 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.050 -6.505 -3.249 1.00 0.00 H new ATOM 0 HB3 GLU A 56 9.346 -7.570 -2.742 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.911 -8.921 -1.444 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.671 -7.686 -1.346 1.00 0.00 H new ATOM 821 N VAL A 57 8.103 -3.812 -1.267 1.00 0.00 N ATOM 822 CA VAL A 57 7.255 -2.608 -1.321 1.00 0.00 C ATOM 823 C VAL A 57 7.782 -1.750 -2.496 1.00 0.00 C ATOM 824 O VAL A 57 8.988 -1.576 -2.637 1.00 0.00 O ATOM 825 CB VAL A 57 7.330 -1.893 0.054 1.00 0.00 C ATOM 826 CG1 VAL A 57 6.993 -0.395 0.029 1.00 0.00 C ATOM 827 CG2 VAL A 57 6.459 -2.597 1.097 1.00 0.00 C ATOM 0 H VAL A 57 9.089 -3.594 -1.408 1.00 0.00 H new ATOM 0 HA VAL A 57 6.202 -2.825 -1.500 1.00 0.00 H new ATOM 0 HB VAL A 57 8.382 -1.962 0.332 1.00 0.00 H new ATOM 0 HG11 VAL A 57 7.074 0.013 1.037 1.00 0.00 H new ATOM 0 HG12 VAL A 57 7.690 0.124 -0.629 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.976 -0.257 -0.338 1.00 0.00 H new ATOM 0 HG21 VAL A 57 6.534 -2.071 2.049 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.421 -2.598 0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.800 -3.625 1.222 1.00 0.00 H new ATOM 837 N THR A 58 6.874 -1.361 -3.371 1.00 0.00 N ATOM 838 CA THR A 58 7.178 -0.518 -4.553 1.00 0.00 C ATOM 839 C THR A 58 6.422 0.810 -4.514 1.00 0.00 C ATOM 840 O THR A 58 5.199 0.871 -4.600 1.00 0.00 O ATOM 841 CB THR A 58 6.910 -1.255 -5.882 1.00 0.00 C ATOM 842 OG1 THR A 58 5.584 -1.771 -5.920 1.00 0.00 O ATOM 843 CG2 THR A 58 7.938 -2.363 -6.118 1.00 0.00 C ATOM 0 H THR A 58 5.889 -1.615 -3.296 1.00 0.00 H new ATOM 0 HA THR A 58 8.245 -0.301 -4.506 1.00 0.00 H new ATOM 0 HB THR A 58 7.012 -0.531 -6.690 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.152 -1.628 -5.052 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.723 -2.864 -7.062 1.00 0.00 H new ATOM 0 HG22 THR A 58 8.937 -1.930 -6.157 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.887 -3.086 -5.304 1.00 0.00 H new ATOM 851 N CYS A 59 7.249 1.852 -4.421 1.00 0.00 N ATOM 852 CA CYS A 59 6.835 3.254 -4.228 1.00 0.00 C ATOM 853 C CYS A 59 6.772 4.088 -5.519 1.00 0.00 C ATOM 854 O CYS A 59 7.781 4.323 -6.180 1.00 0.00 O ATOM 855 CB CYS A 59 7.736 3.898 -3.156 1.00 0.00 C ATOM 856 SG CYS A 59 9.539 3.640 -3.356 1.00 0.00 S ATOM 0 H CYS A 59 8.262 1.746 -4.479 1.00 0.00 H new ATOM 0 HA CYS A 59 5.801 3.242 -3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.542 4.971 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.440 3.510 -2.181 1.00 0.00 H new ATOM 861 N CYS A 60 5.550 4.474 -5.847 1.00 0.00 N ATOM 862 CA CYS A 60 5.207 5.202 -7.091 1.00 0.00 C ATOM 863 C CYS A 60 4.365 6.452 -6.822 1.00 0.00 C ATOM 864 O CYS A 60 3.629 6.539 -5.828 1.00 0.00 O ATOM 865 CB CYS A 60 4.455 4.241 -8.012 1.00 0.00 C ATOM 866 SG CYS A 60 4.639 4.691 -9.780 1.00 0.00 S ATOM 0 H CYS A 60 4.740 4.294 -5.253 1.00 0.00 H new ATOM 0 HA CYS A 60 6.128 5.547 -7.560 1.00 0.00 H new ATOM 0 HB2 CYS A 60 4.824 3.227 -7.856 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.398 4.239 -7.747 1.00 0.00 H new ATOM 871 N SER A 61 4.586 7.456 -7.668 1.00 0.00 N ATOM 872 CA SER A 61 3.814 8.726 -7.617 1.00 0.00 C ATOM 873 C SER A 61 2.960 9.064 -8.859 1.00 0.00 C ATOM 874 O SER A 61 2.513 10.194 -9.015 1.00 0.00 O ATOM 875 CB SER A 61 4.753 9.894 -7.319 1.00 0.00 C ATOM 876 OG SER A 61 5.256 9.750 -5.986 1.00 0.00 O ATOM 0 H SER A 61 5.292 7.428 -8.404 1.00 0.00 H new ATOM 0 HA SER A 61 3.092 8.565 -6.817 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.576 9.909 -8.034 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.223 10.841 -7.423 1.00 0.00 H new ATOM 0 HG SER A 61 5.862 10.493 -5.783 1.00 0.00 H new ATOM 882 N THR A 62 2.682 8.082 -9.707 1.00 0.00 N ATOM 883 CA THR A 62 1.773 8.278 -10.862 1.00 0.00 C ATOM 884 C THR A 62 0.518 7.411 -10.724 1.00 0.00 C ATOM 885 O THR A 62 0.485 6.275 -11.180 1.00 0.00 O ATOM 886 CB THR A 62 2.477 7.990 -12.192 1.00 0.00 C ATOM 887 OG1 THR A 62 3.172 6.750 -12.091 1.00 0.00 O ATOM 888 CG2 THR A 62 3.394 9.142 -12.618 1.00 0.00 C ATOM 0 H THR A 62 3.064 7.140 -9.629 1.00 0.00 H new ATOM 0 HA THR A 62 1.474 9.326 -10.863 1.00 0.00 H new ATOM 0 HB THR A 62 1.729 7.907 -12.981 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.624 6.558 -12.939 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.872 8.895 -13.566 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.805 10.052 -12.735 1.00 0.00 H new ATOM 0 HG23 THR A 62 4.158 9.300 -11.856 1.00 0.00 H new ATOM 896 N ASP A 63 -0.493 7.989 -10.077 1.00 0.00 N ATOM 897 CA ASP A 63 -1.756 7.285 -9.735 1.00 0.00 C ATOM 898 C ASP A 63 -1.511 5.884 -9.116 1.00 0.00 C ATOM 899 O ASP A 63 -0.450 5.672 -8.526 1.00 0.00 O ATOM 900 CB ASP A 63 -2.731 7.289 -10.927 1.00 0.00 C ATOM 901 CG ASP A 63 -2.146 6.741 -12.238 1.00 0.00 C ATOM 902 OD1 ASP A 63 -2.169 5.500 -12.393 1.00 0.00 O ATOM 903 OD2 ASP A 63 -1.670 7.581 -13.028 1.00 0.00 O ATOM 0 H ASP A 63 -0.472 8.961 -9.769 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.248 7.846 -8.940 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.609 6.700 -10.663 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.072 8.310 -11.096 1.00 0.00 H new ATOM 908 N LYS A 64 -2.507 4.996 -9.127 1.00 0.00 N ATOM 909 CA LYS A 64 -2.310 3.563 -8.811 1.00 0.00 C ATOM 910 C LYS A 64 -1.480 2.747 -9.823 1.00 0.00 C ATOM 911 O LYS A 64 -1.849 1.687 -10.310 1.00 0.00 O ATOM 912 CB LYS A 64 -3.607 2.838 -8.399 1.00 0.00 C ATOM 913 CG LYS A 64 -4.796 3.082 -9.343 1.00 0.00 C ATOM 914 CD LYS A 64 -5.670 4.198 -8.778 1.00 0.00 C ATOM 915 CE LYS A 64 -6.836 4.548 -9.698 1.00 0.00 C ATOM 916 NZ LYS A 64 -8.030 4.674 -8.860 1.00 0.00 N ATOM 0 H LYS A 64 -3.472 5.239 -9.353 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.671 3.609 -7.929 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.411 1.767 -8.350 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -3.884 3.157 -7.394 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.437 3.353 -10.336 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.380 2.168 -9.454 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.057 3.895 -7.805 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.060 5.086 -8.616 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -6.640 5.479 -10.230 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -6.976 3.774 -10.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -8.705 5.323 -9.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.473 3.740 -8.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -7.762 5.048 -7.927 1.00 0.00 H new ATOM 930 N CYS A 65 -0.262 3.262 -9.979 1.00 0.00 N ATOM 931 CA CYS A 65 0.903 2.608 -10.601 1.00 0.00 C ATOM 932 C CYS A 65 1.258 1.326 -9.819 1.00 0.00 C ATOM 933 O CYS A 65 1.620 0.306 -10.396 1.00 0.00 O ATOM 934 CB CYS A 65 2.000 3.657 -10.535 1.00 0.00 C ATOM 935 SG CYS A 65 3.742 3.123 -10.712 1.00 0.00 S ATOM 0 H CYS A 65 -0.042 4.204 -9.657 1.00 0.00 H new ATOM 0 HA CYS A 65 0.732 2.287 -11.629 1.00 0.00 H new ATOM 0 HB2 CYS A 65 1.800 4.393 -11.313 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.908 4.171 -9.578 1.00 0.00 H new ATOM 940 N ASN A 66 1.155 1.447 -8.487 1.00 0.00 N ATOM 941 CA ASN A 66 1.192 0.335 -7.531 1.00 0.00 C ATOM 942 C ASN A 66 -0.253 0.069 -7.057 1.00 0.00 C ATOM 943 O ASN A 66 -0.781 0.927 -6.347 1.00 0.00 O ATOM 944 CB ASN A 66 2.132 0.706 -6.366 1.00 0.00 C ATOM 945 CG ASN A 66 1.801 2.009 -5.599 1.00 0.00 C ATOM 946 OD1 ASN A 66 1.395 1.933 -4.339 1.00 0.00 O flip ATOM 947 ND2 ASN A 66 1.743 3.089 -6.169 1.00 0.00 N flip ATOM 0 H ASN A 66 1.040 2.353 -8.033 1.00 0.00 H new ATOM 0 HA ASN A 66 1.580 -0.577 -7.984 1.00 0.00 H new ATOM 0 HB2 ASN A 66 2.133 -0.118 -5.653 1.00 0.00 H new ATOM 0 HB3 ASN A 66 3.145 0.789 -6.759 1.00 0.00 H new ATOM 0 HD21 ASN A 66 2.050 3.171 -7.138 1.00 0.00 H new ATOM 0 HD22 ASN A 66 1.388 3.908 -5.675 1.00 0.00 H new ATOM 954 N PRO A 67 -0.995 -0.883 -7.639 1.00 0.00 N ATOM 955 CA PRO A 67 -2.342 -1.179 -7.103 1.00 0.00 C ATOM 956 C PRO A 67 -2.445 -2.542 -6.401 1.00 0.00 C ATOM 957 O PRO A 67 -1.909 -3.537 -6.863 1.00 0.00 O ATOM 958 CB PRO A 67 -3.234 -1.126 -8.336 1.00 0.00 C ATOM 959 CG PRO A 67 -2.348 -1.669 -9.460 1.00 0.00 C ATOM 960 CD PRO A 67 -0.929 -1.247 -9.069 1.00 0.00 C ATOM 0 HA PRO A 67 -2.622 -0.469 -6.325 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.130 -1.733 -8.206 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.565 -0.109 -8.545 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.431 -2.753 -9.542 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -2.634 -1.253 -10.426 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.221 -2.059 -9.233 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.592 -0.404 -9.672 1.00 0.00 H new ATOM 968 N HIS A 68 -3.160 -2.555 -5.273 1.00 0.00 N ATOM 969 CA HIS A 68 -3.501 -3.827 -4.582 1.00 0.00 C ATOM 970 C HIS A 68 -4.634 -4.529 -5.346 1.00 0.00 C ATOM 971 O HIS A 68 -5.692 -3.916 -5.549 1.00 0.00 O ATOM 972 CB HIS A 68 -3.876 -3.567 -3.111 1.00 0.00 C ATOM 973 CG HIS A 68 -4.164 -4.861 -2.326 1.00 0.00 C ATOM 974 ND1 HIS A 68 -4.602 -6.005 -2.853 1.00 0.00 N ATOM 975 CD2 HIS A 68 -3.967 -5.097 -1.022 1.00 0.00 C ATOM 976 CE1 HIS A 68 -4.631 -6.947 -1.927 1.00 0.00 C ATOM 977 NE2 HIS A 68 -4.285 -6.367 -0.792 1.00 0.00 N ATOM 0 H HIS A 68 -3.516 -1.717 -4.814 1.00 0.00 H new ATOM 0 HA HIS A 68 -2.631 -4.484 -4.574 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -3.064 -3.027 -2.625 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.755 -2.923 -3.074 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -3.614 -4.385 -0.291 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -4.887 -7.986 -2.070 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -4.265 -6.823 0.120 1.00 0.00 H new ATOM 985 N PRO A 69 -4.424 -5.773 -5.827 1.00 0.00 N ATOM 986 CA PRO A 69 -5.478 -6.553 -6.489 1.00 0.00 C ATOM 987 C PRO A 69 -6.425 -7.186 -5.456 1.00 0.00 C ATOM 988 O PRO A 69 -6.377 -8.371 -5.140 1.00 0.00 O ATOM 989 CB PRO A 69 -4.693 -7.572 -7.321 1.00 0.00 C ATOM 990 CG PRO A 69 -3.433 -7.843 -6.497 1.00 0.00 C ATOM 991 CD PRO A 69 -3.138 -6.511 -5.799 1.00 0.00 C ATOM 0 HA PRO A 69 -6.144 -5.961 -7.117 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -5.269 -8.484 -7.479 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -4.446 -7.176 -8.306 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -3.596 -8.643 -5.774 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -2.602 -8.151 -7.132 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -2.795 -6.668 -4.776 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -2.354 -5.959 -6.317 1.00 0.00 H new ATOM 1108 N HIS B 76 -4.459 3.530 8.358 1.00 0.00 N ATOM 1109 CA HIS B 76 -4.041 2.757 7.163 1.00 0.00 C ATOM 1110 C HIS B 76 -3.797 1.291 7.545 1.00 0.00 C ATOM 1111 O HIS B 76 -2.833 0.960 8.238 1.00 0.00 O ATOM 1112 CB HIS B 76 -2.809 3.397 6.525 1.00 0.00 C ATOM 1113 CG HIS B 76 -3.118 4.738 5.845 1.00 0.00 C ATOM 1114 ND1 HIS B 76 -2.801 5.046 4.591 1.00 0.00 N flip ATOM 1115 CD2 HIS B 76 -3.605 5.845 6.409 1.00 0.00 C flip ATOM 1116 CE1 HIS B 76 -3.087 6.328 4.382 1.00 0.00 C flip ATOM 1117 NE2 HIS B 76 -3.590 6.822 5.509 1.00 0.00 N flip ATOM 0 HA HIS B 76 -4.838 2.775 6.420 1.00 0.00 H new ATOM 0 HB2 HIS B 76 -2.048 3.550 7.290 1.00 0.00 H new ATOM 0 HB3 HIS B 76 -2.389 2.711 5.790 1.00 0.00 H new ATOM 0 HD2 HIS B 76 -3.953 5.932 7.428 1.00 0.00 H new ATOM 0 HE1 HIS B 76 -2.937 6.871 3.461 1.00 0.00 H new ATOM 0 HE2 HIS B 76 -3.908 7.780 5.656 1.00 0.00 H new ATOM 1125 N TRP B 77 -4.779 0.469 7.199 1.00 0.00 N ATOM 1126 CA TRP B 77 -4.883 -0.924 7.672 1.00 0.00 C ATOM 1127 C TRP B 77 -4.598 -1.995 6.608 1.00 0.00 C ATOM 1128 O TRP B 77 -4.497 -1.721 5.412 1.00 0.00 O ATOM 1129 CB TRP B 77 -6.242 -1.158 8.355 1.00 0.00 C ATOM 1130 CG TRP B 77 -7.463 -1.052 7.433 1.00 0.00 C ATOM 1131 CD1 TRP B 77 -8.035 0.083 7.067 1.00 0.00 C ATOM 1132 CD2 TRP B 77 -8.367 -2.074 7.154 1.00 0.00 C ATOM 1133 NE1 TRP B 77 -9.267 -0.141 6.608 1.00 0.00 N ATOM 1134 CE2 TRP B 77 -9.521 -1.446 6.643 1.00 0.00 C ATOM 1135 CE3 TRP B 77 -8.329 -3.475 7.288 1.00 0.00 C ATOM 1136 CZ2 TRP B 77 -10.655 -2.196 6.264 1.00 0.00 C ATOM 1137 CZ3 TRP B 77 -9.454 -4.235 6.914 1.00 0.00 C ATOM 1138 CH2 TRP B 77 -10.608 -3.594 6.409 1.00 0.00 C ATOM 0 H TRP B 77 -5.538 0.744 6.576 1.00 0.00 H new ATOM 0 HA TRP B 77 -4.081 -1.046 8.400 1.00 0.00 H new ATOM 0 HB2 TRP B 77 -6.236 -2.148 8.811 1.00 0.00 H new ATOM 0 HB3 TRP B 77 -6.353 -0.436 9.164 1.00 0.00 H new ATOM 0 HD1 TRP B 77 -7.569 1.055 7.131 1.00 0.00 H new ATOM 0 HE1 TRP B 77 -9.914 0.577 6.281 1.00 0.00 H new ATOM 0 HE3 TRP B 77 -7.446 -3.962 7.674 1.00 0.00 H new ATOM 0 HZ2 TRP B 77 -11.536 -1.709 5.873 1.00 0.00 H new ATOM 0 HZ3 TRP B 77 -9.435 -5.310 7.013 1.00 0.00 H new ATOM 0 HH2 TRP B 77 -11.467 -4.187 6.130 1.00 0.00 H new ATOM 1149 N VAL B 78 -4.371 -3.204 7.107 1.00 0.00 N ATOM 1150 CA VAL B 78 -4.034 -4.391 6.279 1.00 0.00 C ATOM 1151 C VAL B 78 -5.200 -5.006 5.505 1.00 0.00 C ATOM 1152 O VAL B 78 -6.091 -5.638 6.061 1.00 0.00 O ATOM 1153 CB VAL B 78 -3.247 -5.476 7.043 1.00 0.00 C ATOM 1154 CG1 VAL B 78 -1.760 -5.170 7.021 1.00 0.00 C ATOM 1155 CG2 VAL B 78 -3.756 -5.741 8.469 1.00 0.00 C ATOM 0 H VAL B 78 -4.412 -3.406 8.106 1.00 0.00 H new ATOM 0 HA VAL B 78 -3.371 -3.967 5.524 1.00 0.00 H new ATOM 0 HB VAL B 78 -3.423 -6.410 6.510 1.00 0.00 H new ATOM 0 HG11 VAL B 78 -1.221 -5.946 7.565 1.00 0.00 H new ATOM 0 HG12 VAL B 78 -1.410 -5.140 5.989 1.00 0.00 H new ATOM 0 HG13 VAL B 78 -1.580 -4.204 7.493 1.00 0.00 H new ATOM 0 HG21 VAL B 78 -3.148 -6.517 8.934 1.00 0.00 H new ATOM 0 HG22 VAL B 78 -3.687 -4.825 9.056 1.00 0.00 H new ATOM 0 HG23 VAL B 78 -4.795 -6.069 8.429 1.00 0.00 H new ATOM 1165 N TYR B 79 -5.012 -5.024 4.186 1.00 0.00 N ATOM 1166 CA TYR B 79 -5.963 -5.620 3.239 1.00 0.00 C ATOM 1167 C TYR B 79 -5.450 -7.013 2.837 1.00 0.00 C ATOM 1168 O TYR B 79 -5.028 -7.296 1.715 1.00 0.00 O ATOM 1169 CB TYR B 79 -6.168 -4.729 2.011 1.00 0.00 C ATOM 1170 CG TYR B 79 -6.539 -3.304 2.432 1.00 0.00 C ATOM 1171 CD1 TYR B 79 -7.756 -3.049 3.100 1.00 0.00 C ATOM 1172 CD2 TYR B 79 -5.578 -2.298 2.219 1.00 0.00 C ATOM 1173 CE1 TYR B 79 -8.011 -1.753 3.562 1.00 0.00 C ATOM 1174 CE2 TYR B 79 -5.844 -0.997 2.689 1.00 0.00 C ATOM 1175 CZ TYR B 79 -7.065 -0.731 3.330 1.00 0.00 C ATOM 1176 OH TYR B 79 -7.464 0.556 3.409 1.00 0.00 O ATOM 0 H TYR B 79 -4.189 -4.622 3.737 1.00 0.00 H new ATOM 0 HA TYR B 79 -6.937 -5.714 3.720 1.00 0.00 H new ATOM 0 HB2 TYR B 79 -5.257 -4.711 1.412 1.00 0.00 H new ATOM 0 HB3 TYR B 79 -6.955 -5.144 1.382 1.00 0.00 H new ATOM 0 HD1 TYR B 79 -8.477 -3.839 3.252 1.00 0.00 H new ATOM 0 HD2 TYR B 79 -4.654 -2.519 1.705 1.00 0.00 H new ATOM 0 HE1 TYR B 79 -8.926 -1.536 4.093 1.00 0.00 H new ATOM 0 HE2 TYR B 79 -5.115 -0.211 2.558 1.00 0.00 H new ATOM 0 HH TYR B 79 -8.440 0.592 3.485 1.00 0.00 H new ATOM 1186 N TYR B 80 -5.372 -7.819 3.886 1.00 0.00 N ATOM 1187 CA TYR B 80 -4.774 -9.160 3.872 1.00 0.00 C ATOM 1188 C TYR B 80 -5.749 -10.219 4.425 1.00 0.00 C ATOM 1189 O TYR B 80 -6.029 -10.163 5.647 1.00 0.00 O ATOM 1190 CB TYR B 80 -3.421 -9.003 4.600 1.00 0.00 C ATOM 1191 CG TYR B 80 -2.915 -10.204 5.415 1.00 0.00 C ATOM 1192 CD1 TYR B 80 -2.404 -11.352 4.763 1.00 0.00 C ATOM 1193 CD2 TYR B 80 -3.003 -10.120 6.820 1.00 0.00 C ATOM 1194 CE1 TYR B 80 -1.977 -12.449 5.541 1.00 0.00 C ATOM 1195 CE2 TYR B 80 -2.586 -11.216 7.597 1.00 0.00 C ATOM 1196 CZ TYR B 80 -2.075 -12.364 6.945 1.00 0.00 C ATOM 1197 OH TYR B 80 -1.655 -13.380 7.731 1.00 0.00 O ATOM 0 H TYR B 80 -5.733 -7.556 4.803 1.00 0.00 H new ATOM 0 HA TYR B 80 -4.579 -9.550 2.873 1.00 0.00 H new ATOM 0 HB2 TYR B 80 -2.664 -8.758 3.855 1.00 0.00 H new ATOM 0 HB3 TYR B 80 -3.497 -8.148 5.271 1.00 0.00 H new ATOM 0 HD1 TYR B 80 -2.342 -11.388 3.685 1.00 0.00 H new ATOM 0 HD2 TYR B 80 -3.385 -9.227 7.293 1.00 0.00 H new ATOM 0 HE1 TYR B 80 -1.582 -13.337 5.070 1.00 0.00 H new ATOM 0 HE2 TYR B 80 -2.655 -11.182 8.674 1.00 0.00 H new ATOM 0 HH TYR B 80 -1.798 -13.146 8.672 1.00 0.00 H new