USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 558 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 31 GLN : amide:sc= 0.509 K(o=1.7,f=-0.77) USER MOD Set 1.2: A 33 TYR OH : rot 126:sc= 1.16 USER MOD Set 2.1: A 1 ALA N :NH3+ -153:sc= 1.79 (180deg=0.787) USER MOD Set 2.2: A 56 HIS : no HE2:sc= -0.256 K(o=1.5,f=-7.2!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -61:sc= 1.02 USER MOD Single : A 11 THR OG1 : rot 32:sc= 1.16 USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= 3.28 (180deg=1.32) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00881 USER MOD Single : A 24 CYS SG : rot 27:sc= 0.382 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 68:sc= 1.25 USER MOD Single : A 52 SER OG : rot -66:sc= 1.25 USER MOD Single : A 55 TYR OH : rot 91:sc= 1.22 USER MOD Single : A 65 LYS NZ :NH3+ -172:sc= 3.65 (180deg=3.37) USER MOD Single : A 66 SER OG : rot -103:sc= 1.24 USER MOD Single : A 67 TYR OH : rot -171:sc= 1.21 USER MOD Single : A 69 GLN : amide:sc= -0.52 X(o=-0.52,f=-0.13) USER MOD Single : A 70 LYS NZ :NH3+ -159:sc= 2.9 (180deg=2.06) USER MOD Single : A 71 ASN : amide:sc= -0.0337 K(o=-0.034,f=-1.2) USER MOD Single : A 76 LYS NZ :NH3+ -166:sc= 2.21 (180deg=0.288) USER MOD Single : A 77 LYS NZ :NH3+ -136:sc= 1.09! (180deg=-1.65!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.999 3.524 7.745 1.00 0.00 N ATOM 2 CA ALA A 1 -5.412 3.517 6.398 1.00 0.00 C ATOM 3 C ALA A 1 -4.817 2.149 6.070 1.00 0.00 C ATOM 4 O ALA A 1 -4.219 1.507 6.939 1.00 0.00 O ATOM 5 CB ALA A 1 -4.358 4.613 6.254 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.759 4.232 7.789 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.389 2.584 7.959 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.265 3.761 8.442 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.211 3.720 5.685 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.940 4.586 5.248 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.818 5.585 6.429 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.563 4.451 6.982 1.00 0.00 H new ATOM 13 N TYR A 2 -4.965 1.707 4.817 1.00 0.00 N ATOM 14 CA TYR A 2 -4.391 0.462 4.326 1.00 0.00 C ATOM 15 C TYR A 2 -3.027 0.756 3.721 1.00 0.00 C ATOM 16 O TYR A 2 -2.868 1.751 3.021 1.00 0.00 O ATOM 17 CB TYR A 2 -5.321 -0.194 3.302 1.00 0.00 C ATOM 18 CG TYR A 2 -6.471 -0.960 3.926 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.471 -0.267 4.628 1.00 0.00 C ATOM 20 CD2 TYR A 2 -6.519 -2.366 3.851 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.518 -0.967 5.247 1.00 0.00 C ATOM 22 CE2 TYR A 2 -7.579 -3.066 4.450 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.595 -2.363 5.122 1.00 0.00 C ATOM 24 OH TYR A 2 -9.632 -3.044 5.683 1.00 0.00 O ATOM 0 H TYR A 2 -5.496 2.215 4.110 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.272 -0.240 5.152 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.724 0.576 2.644 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.739 -0.873 2.679 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.434 0.810 4.692 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.740 -2.906 3.333 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.263 -0.433 5.818 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.614 -4.144 4.395 1.00 0.00 H new ATOM 0 HH TYR A 2 -9.531 -4.002 5.500 1.00 0.00 H new ATOM 34 N VAL A 3 -2.035 -0.083 4.026 1.00 0.00 N ATOM 35 CA VAL A 3 -0.648 0.147 3.656 1.00 0.00 C ATOM 36 C VAL A 3 -0.003 -1.144 3.131 1.00 0.00 C ATOM 37 O VAL A 3 -0.286 -2.238 3.624 1.00 0.00 O ATOM 38 CB VAL A 3 0.100 0.752 4.860 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.550 1.053 4.476 1.00 0.00 C ATOM 40 CG2 VAL A 3 -0.545 2.071 5.317 1.00 0.00 C ATOM 0 H VAL A 3 -2.180 -0.950 4.543 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.590 0.863 2.836 1.00 0.00 H new ATOM 0 HB VAL A 3 0.053 0.023 5.669 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.072 1.480 5.332 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.045 0.130 4.173 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.568 1.763 3.649 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.007 2.471 6.168 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.521 2.790 4.499 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.579 1.888 5.609 1.00 0.00 H new ATOM 50 N ILE A 4 0.849 -0.994 2.106 1.00 0.00 N ATOM 51 CA ILE A 4 1.661 -2.032 1.491 1.00 0.00 C ATOM 52 C ILE A 4 2.705 -2.557 2.479 1.00 0.00 C ATOM 53 O ILE A 4 3.078 -1.843 3.408 1.00 0.00 O ATOM 54 CB ILE A 4 2.338 -1.441 0.235 1.00 0.00 C ATOM 55 CG1 ILE A 4 3.366 -0.324 0.520 1.00 0.00 C ATOM 56 CG2 ILE A 4 1.293 -0.892 -0.747 1.00 0.00 C ATOM 57 CD1 ILE A 4 4.803 -0.836 0.688 1.00 0.00 C ATOM 0 H ILE A 4 0.992 -0.086 1.664 1.00 0.00 H new ATOM 0 HA ILE A 4 1.032 -2.875 1.205 1.00 0.00 H new ATOM 0 HB ILE A 4 2.883 -2.281 -0.196 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.340 0.398 -0.296 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.071 0.207 1.425 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.797 -0.482 -1.622 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.626 -1.697 -1.056 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.714 -0.107 -0.261 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.468 0.005 0.885 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.845 -1.536 1.523 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.118 -1.341 -0.225 1.00 0.00 H new ATOM 69 N THR A 5 3.227 -3.770 2.266 1.00 0.00 N ATOM 70 CA THR A 5 4.332 -4.286 3.062 1.00 0.00 C ATOM 71 C THR A 5 5.274 -5.148 2.227 1.00 0.00 C ATOM 72 O THR A 5 4.877 -5.722 1.216 1.00 0.00 O ATOM 73 CB THR A 5 3.817 -5.082 4.269 1.00 0.00 C ATOM 74 OG1 THR A 5 2.886 -6.072 3.884 1.00 0.00 O ATOM 75 CG2 THR A 5 3.187 -4.170 5.316 1.00 0.00 C ATOM 0 H THR A 5 2.896 -4.411 1.544 1.00 0.00 H new ATOM 0 HA THR A 5 4.895 -3.426 3.425 1.00 0.00 H new ATOM 0 HB THR A 5 4.686 -5.572 4.708 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.113 -5.646 3.457 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.834 -4.769 6.155 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.929 -3.453 5.668 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.347 -3.634 4.874 1.00 0.00 H new ATOM 83 N GLU A 6 6.513 -5.235 2.714 1.00 0.00 N ATOM 84 CA GLU A 6 7.616 -6.100 2.322 1.00 0.00 C ATOM 85 C GLU A 6 7.425 -6.978 1.063 1.00 0.00 C ATOM 86 O GLU A 6 8.047 -6.652 0.055 1.00 0.00 O ATOM 87 CB GLU A 6 8.163 -6.742 3.597 1.00 0.00 C ATOM 88 CG GLU A 6 9.479 -7.478 3.393 1.00 0.00 C ATOM 89 CD GLU A 6 10.405 -7.265 4.585 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.928 -6.133 4.681 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.508 -8.185 5.425 1.00 0.00 O ATOM 0 H GLU A 6 6.795 -4.627 3.483 1.00 0.00 H new ATOM 0 HA GLU A 6 8.413 -5.501 1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.302 -5.968 4.352 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.423 -7.440 3.989 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.289 -8.543 3.259 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.962 -7.124 2.483 1.00 0.00 H new ATOM 98 N PRO A 7 6.610 -8.053 1.041 1.00 0.00 N ATOM 99 CA PRO A 7 6.449 -8.881 -0.153 1.00 0.00 C ATOM 100 C PRO A 7 6.077 -8.112 -1.427 1.00 0.00 C ATOM 101 O PRO A 7 6.354 -8.584 -2.527 1.00 0.00 O ATOM 102 CB PRO A 7 5.371 -9.916 0.176 1.00 0.00 C ATOM 103 CG PRO A 7 5.353 -9.982 1.700 1.00 0.00 C ATOM 104 CD PRO A 7 5.863 -8.614 2.154 1.00 0.00 C ATOM 0 HA PRO A 7 7.414 -9.332 -0.385 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.400 -9.617 -0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.607 -10.887 -0.260 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.348 -10.175 2.076 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.991 -10.785 2.069 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.033 -7.964 2.429 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.497 -8.711 3.035 1.00 0.00 H new ATOM 112 N CYS A 8 5.430 -6.952 -1.293 1.00 0.00 N ATOM 113 CA CYS A 8 5.123 -6.065 -2.406 1.00 0.00 C ATOM 114 C CYS A 8 6.390 -5.617 -3.154 1.00 0.00 C ATOM 115 O CYS A 8 6.363 -5.447 -4.372 1.00 0.00 O ATOM 116 CB CYS A 8 4.380 -4.869 -1.857 1.00 0.00 C ATOM 117 SG CYS A 8 4.298 -3.414 -2.916 1.00 0.00 S ATOM 0 H CYS A 8 5.102 -6.602 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 8 4.509 -6.600 -3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.361 -5.179 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.848 -4.580 -0.916 1.00 0.00 H new ATOM 122 N ILE A 9 7.491 -5.396 -2.427 1.00 0.00 N ATOM 123 CA ILE A 9 8.676 -4.754 -2.974 1.00 0.00 C ATOM 124 C ILE A 9 9.504 -5.741 -3.802 1.00 0.00 C ATOM 125 O ILE A 9 9.637 -6.911 -3.448 1.00 0.00 O ATOM 126 CB ILE A 9 9.502 -4.079 -1.859 1.00 0.00 C ATOM 127 CG1 ILE A 9 8.703 -2.935 -1.204 1.00 0.00 C ATOM 128 CG2 ILE A 9 10.802 -3.472 -2.407 1.00 0.00 C ATOM 129 CD1 ILE A 9 7.947 -3.385 0.035 1.00 0.00 C ATOM 0 H ILE A 9 7.579 -5.659 -1.445 1.00 0.00 H new ATOM 0 HA ILE A 9 8.358 -3.964 -3.654 1.00 0.00 H new ATOM 0 HB ILE A 9 9.732 -4.857 -1.131 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.385 -2.128 -0.936 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.997 -2.529 -1.928 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.357 -3.006 -1.593 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.409 -4.258 -2.857 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.564 -2.721 -3.161 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.402 -2.540 0.456 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.243 -4.173 -0.234 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.653 -3.766 0.774 1.00 0.00 H new ATOM 141 N GLY A 10 10.107 -5.241 -4.882 1.00 0.00 N ATOM 142 CA GLY A 10 11.089 -5.936 -5.697 1.00 0.00 C ATOM 143 C GLY A 10 10.481 -6.414 -7.009 1.00 0.00 C ATOM 144 O GLY A 10 10.817 -7.497 -7.485 1.00 0.00 O ATOM 0 H GLY A 10 9.912 -4.299 -5.222 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.929 -5.272 -5.903 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.485 -6.789 -5.145 1.00 0.00 H new ATOM 148 N THR A 11 9.595 -5.616 -7.609 1.00 0.00 N ATOM 149 CA THR A 11 8.951 -5.900 -8.881 1.00 0.00 C ATOM 150 C THR A 11 8.296 -4.597 -9.327 1.00 0.00 C ATOM 151 O THR A 11 7.575 -3.999 -8.535 1.00 0.00 O ATOM 152 CB THR A 11 7.928 -7.033 -8.711 1.00 0.00 C ATOM 153 OG1 THR A 11 8.573 -8.288 -8.799 1.00 0.00 O ATOM 154 CG2 THR A 11 6.820 -7.008 -9.764 1.00 0.00 C ATOM 0 H THR A 11 9.301 -4.727 -7.205 1.00 0.00 H new ATOM 0 HA THR A 11 9.661 -6.240 -9.635 1.00 0.00 H new ATOM 0 HB THR A 11 7.476 -6.881 -7.731 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.487 -8.211 -8.454 1.00 0.00 H new ATOM 0 HG21 THR A 11 6.131 -7.834 -9.587 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.279 -6.064 -9.700 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.259 -7.108 -10.757 1.00 0.00 H new ATOM 162 N LYS A 12 8.540 -4.156 -10.568 1.00 0.00 N ATOM 163 CA LYS A 12 7.889 -2.965 -11.099 1.00 0.00 C ATOM 164 C LYS A 12 6.412 -3.297 -11.339 1.00 0.00 C ATOM 165 O LYS A 12 6.041 -3.772 -12.411 1.00 0.00 O ATOM 166 CB LYS A 12 8.634 -2.428 -12.337 1.00 0.00 C ATOM 167 CG LYS A 12 8.545 -0.896 -12.486 1.00 0.00 C ATOM 168 CD LYS A 12 7.100 -0.369 -12.447 1.00 0.00 C ATOM 169 CE LYS A 12 6.987 1.114 -12.837 1.00 0.00 C ATOM 170 NZ LYS A 12 7.658 2.021 -11.884 1.00 0.00 N ATOM 0 H LYS A 12 9.183 -4.609 -11.217 1.00 0.00 H new ATOM 0 HA LYS A 12 7.929 -2.143 -10.385 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.682 -2.720 -12.276 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.224 -2.897 -13.231 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.119 -0.425 -11.688 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.008 -0.601 -13.428 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.485 -0.964 -13.122 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.697 -0.506 -11.444 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.418 1.256 -13.828 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.934 1.385 -12.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.198 2.953 -11.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.590 1.628 -10.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.659 2.122 -12.147 1.00 0.00 H new ATOM 184 N CYS A 13 5.590 -3.110 -10.306 1.00 0.00 N ATOM 185 CA CYS A 13 4.206 -3.559 -10.280 1.00 0.00 C ATOM 186 C CYS A 13 3.325 -2.674 -11.174 1.00 0.00 C ATOM 187 O CYS A 13 3.741 -1.601 -11.613 1.00 0.00 O ATOM 188 CB CYS A 13 3.732 -3.600 -8.848 1.00 0.00 C ATOM 189 SG CYS A 13 2.257 -4.597 -8.535 1.00 0.00 S ATOM 0 H CYS A 13 5.877 -2.633 -9.451 1.00 0.00 H new ATOM 0 HA CYS A 13 4.132 -4.566 -10.690 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.543 -3.981 -8.228 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.533 -2.579 -8.522 1.00 0.00 H new ATOM 194 N ALA A 14 2.098 -3.128 -11.430 1.00 0.00 N ATOM 195 CA ALA A 14 1.050 -2.402 -12.131 1.00 0.00 C ATOM 196 C ALA A 14 -0.268 -3.123 -11.842 1.00 0.00 C ATOM 197 O ALA A 14 -0.801 -3.832 -12.693 1.00 0.00 O ATOM 198 CB ALA A 14 1.349 -2.336 -13.635 1.00 0.00 C ATOM 0 H ALA A 14 1.798 -4.058 -11.138 1.00 0.00 H new ATOM 0 HA ALA A 14 0.990 -1.370 -11.787 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.553 -1.789 -14.141 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.299 -1.825 -13.795 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.408 -3.347 -14.039 1.00 0.00 H new ATOM 204 N SER A 15 -0.768 -3.009 -10.609 1.00 0.00 N ATOM 205 CA SER A 15 -2.020 -3.647 -10.210 1.00 0.00 C ATOM 206 C SER A 15 -2.822 -2.747 -9.273 1.00 0.00 C ATOM 207 O SER A 15 -3.940 -2.369 -9.614 1.00 0.00 O ATOM 208 CB SER A 15 -1.751 -5.037 -9.627 1.00 0.00 C ATOM 209 OG SER A 15 -1.036 -5.815 -10.571 1.00 0.00 O ATOM 0 H SER A 15 -0.318 -2.475 -9.865 1.00 0.00 H new ATOM 0 HA SER A 15 -2.642 -3.792 -11.094 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.179 -4.951 -8.703 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.692 -5.526 -9.375 1.00 0.00 H new ATOM 0 HG SER A 15 -0.862 -6.704 -10.198 1.00 0.00 H new ATOM 215 N CYS A 16 -2.260 -2.362 -8.120 1.00 0.00 N ATOM 216 CA CYS A 16 -2.881 -1.363 -7.258 1.00 0.00 C ATOM 217 C CYS A 16 -2.741 0.026 -7.918 1.00 0.00 C ATOM 218 O CYS A 16 -1.945 0.865 -7.508 1.00 0.00 O ATOM 219 CB CYS A 16 -2.387 -1.478 -5.822 1.00 0.00 C ATOM 220 SG CYS A 16 -0.632 -1.215 -5.470 1.00 0.00 S ATOM 0 H CYS A 16 -1.377 -2.730 -7.768 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.952 -1.540 -7.162 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.953 -0.765 -5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.648 -2.474 -5.464 1.00 0.00 H new ATOM 225 N VAL A 17 -3.517 0.249 -8.988 1.00 0.00 N ATOM 226 CA VAL A 17 -3.598 1.488 -9.755 1.00 0.00 C ATOM 227 C VAL A 17 -5.040 1.685 -10.217 1.00 0.00 C ATOM 228 O VAL A 17 -5.768 0.703 -10.349 1.00 0.00 O ATOM 229 CB VAL A 17 -2.661 1.455 -10.979 1.00 0.00 C ATOM 230 CG1 VAL A 17 -1.193 1.443 -10.555 1.00 0.00 C ATOM 231 CG2 VAL A 17 -2.922 0.275 -11.930 1.00 0.00 C ATOM 0 H VAL A 17 -4.136 -0.473 -9.357 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.284 2.315 -9.118 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.883 2.370 -11.529 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.559 1.420 -11.441 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.974 2.340 -9.976 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.998 0.561 -9.945 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.224 0.320 -12.766 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.784 -0.663 -11.392 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.943 0.330 -12.307 1.00 0.00 H new ATOM 241 N GLU A 18 -5.468 2.939 -10.425 1.00 0.00 N ATOM 242 CA GLU A 18 -6.712 3.325 -11.080 1.00 0.00 C ATOM 243 C GLU A 18 -8.018 2.882 -10.383 1.00 0.00 C ATOM 244 O GLU A 18 -9.096 3.371 -10.710 1.00 0.00 O ATOM 245 CB GLU A 18 -6.583 2.890 -12.547 1.00 0.00 C ATOM 246 CG GLU A 18 -7.508 3.668 -13.475 1.00 0.00 C ATOM 247 CD GLU A 18 -7.422 3.161 -14.911 1.00 0.00 C ATOM 248 OE1 GLU A 18 -6.278 2.960 -15.372 1.00 0.00 O ATOM 249 OE2 GLU A 18 -8.499 2.979 -15.518 1.00 0.00 O ATOM 0 H GLU A 18 -4.923 3.747 -10.123 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.831 4.406 -11.009 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.551 3.025 -12.872 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.806 1.826 -12.627 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.535 3.583 -13.120 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.247 4.726 -13.446 1.00 0.00 H new ATOM 256 N VAL A 19 -7.946 1.980 -9.404 1.00 0.00 N ATOM 257 CA VAL A 19 -9.098 1.334 -8.794 1.00 0.00 C ATOM 258 C VAL A 19 -9.554 2.096 -7.546 1.00 0.00 C ATOM 259 O VAL A 19 -10.706 1.987 -7.129 1.00 0.00 O ATOM 260 CB VAL A 19 -8.730 -0.136 -8.511 1.00 0.00 C ATOM 261 CG1 VAL A 19 -7.672 -0.292 -7.408 1.00 0.00 C ATOM 262 CG2 VAL A 19 -9.971 -0.970 -8.174 1.00 0.00 C ATOM 0 H VAL A 19 -7.058 1.673 -9.006 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.953 1.348 -9.470 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.290 -0.513 -9.434 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.457 -1.350 -7.257 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.759 0.225 -7.704 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.048 0.138 -6.480 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.675 -2.001 -7.980 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.456 -0.559 -7.289 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -10.666 -0.944 -9.013 1.00 0.00 H new ATOM 272 N CYS A 20 -8.640 2.844 -6.923 1.00 0.00 N ATOM 273 CA CYS A 20 -8.891 3.492 -5.649 1.00 0.00 C ATOM 274 C CYS A 20 -9.942 4.610 -5.806 1.00 0.00 C ATOM 275 O CYS A 20 -9.764 5.496 -6.640 1.00 0.00 O ATOM 276 CB CYS A 20 -7.596 4.017 -5.100 1.00 0.00 C ATOM 277 SG CYS A 20 -7.684 5.018 -3.591 1.00 0.00 S ATOM 0 H CYS A 20 -7.705 3.013 -7.295 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.299 2.769 -4.942 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.942 3.167 -4.904 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.118 4.615 -5.875 1.00 0.00 H new ATOM 282 N PRO A 21 -11.019 4.587 -5.000 1.00 0.00 N ATOM 283 CA PRO A 21 -12.144 5.515 -5.029 1.00 0.00 C ATOM 284 C PRO A 21 -11.798 6.979 -5.308 1.00 0.00 C ATOM 285 O PRO A 21 -12.516 7.641 -6.054 1.00 0.00 O ATOM 286 CB PRO A 21 -12.819 5.365 -3.663 1.00 0.00 C ATOM 287 CG PRO A 21 -12.585 3.895 -3.330 1.00 0.00 C ATOM 288 CD PRO A 21 -11.213 3.616 -3.942 1.00 0.00 C ATOM 0 HA PRO A 21 -12.786 5.258 -5.871 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -12.374 6.024 -2.918 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.881 5.605 -3.708 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.590 3.720 -2.254 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -13.356 3.256 -3.761 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.429 3.703 -3.189 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -11.165 2.601 -4.336 1.00 0.00 H new ATOM 296 N VAL A 22 -10.743 7.497 -4.672 1.00 0.00 N ATOM 297 CA VAL A 22 -10.329 8.895 -4.785 1.00 0.00 C ATOM 298 C VAL A 22 -8.914 9.034 -5.356 1.00 0.00 C ATOM 299 O VAL A 22 -8.398 10.149 -5.394 1.00 0.00 O ATOM 300 CB VAL A 22 -10.466 9.592 -3.416 1.00 0.00 C ATOM 301 CG1 VAL A 22 -11.935 9.910 -3.122 1.00 0.00 C ATOM 302 CG2 VAL A 22 -9.876 8.763 -2.265 1.00 0.00 C ATOM 0 H VAL A 22 -10.145 6.947 -4.055 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.991 9.391 -5.495 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.892 10.517 -3.479 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.014 10.402 -2.152 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.326 10.570 -3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.512 8.985 -3.108 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -10.001 9.303 -1.326 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.393 7.805 -2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.815 8.592 -2.447 1.00 0.00 H new ATOM 312 N ASP A 23 -8.309 7.925 -5.805 1.00 0.00 N ATOM 313 CA ASP A 23 -6.903 7.829 -6.190 1.00 0.00 C ATOM 314 C ASP A 23 -5.972 8.032 -4.983 1.00 0.00 C ATOM 315 O ASP A 23 -6.333 8.704 -4.019 1.00 0.00 O ATOM 316 CB ASP A 23 -6.572 8.753 -7.372 1.00 0.00 C ATOM 317 CG ASP A 23 -5.262 8.386 -8.056 1.00 0.00 C ATOM 318 OD1 ASP A 23 -4.676 7.353 -7.662 1.00 0.00 O ATOM 319 OD2 ASP A 23 -4.881 9.139 -8.977 1.00 0.00 O ATOM 0 H ASP A 23 -8.807 7.042 -5.912 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.723 6.814 -6.544 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.382 8.709 -8.100 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.517 9.783 -7.019 1.00 0.00 H new ATOM 324 N CYS A 24 -4.800 7.399 -5.012 1.00 0.00 N ATOM 325 CA CYS A 24 -3.804 7.356 -3.935 1.00 0.00 C ATOM 326 C CYS A 24 -2.488 6.892 -4.585 1.00 0.00 C ATOM 327 O CYS A 24 -1.842 7.653 -5.299 1.00 0.00 O ATOM 328 CB CYS A 24 -4.240 6.394 -2.799 1.00 0.00 C ATOM 329 SG CYS A 24 -5.474 7.037 -1.640 1.00 0.00 S ATOM 0 H CYS A 24 -4.500 6.872 -5.832 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.689 8.335 -3.470 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.636 5.485 -3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.354 6.108 -2.233 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.200 7.937 -2.234 1.00 0.00 H new ATOM 335 N ILE A 25 -2.156 5.607 -4.389 1.00 0.00 N ATOM 336 CA ILE A 25 -1.110 4.808 -5.015 1.00 0.00 C ATOM 337 C ILE A 25 -0.039 5.579 -5.807 1.00 0.00 C ATOM 338 O ILE A 25 -0.114 5.716 -7.026 1.00 0.00 O ATOM 339 CB ILE A 25 -1.763 3.619 -5.762 1.00 0.00 C ATOM 340 CG1 ILE A 25 -3.043 3.943 -6.562 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.164 2.555 -4.725 1.00 0.00 C ATOM 342 CD1 ILE A 25 -2.812 4.824 -7.789 1.00 0.00 C ATOM 0 H ILE A 25 -2.676 5.048 -3.712 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.485 4.411 -4.215 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.010 3.296 -6.481 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.504 3.008 -6.882 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.754 4.439 -5.902 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.626 1.708 -5.233 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.277 2.217 -4.189 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.873 2.985 -4.018 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.762 5.003 -8.293 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.382 5.776 -7.478 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.127 4.323 -8.473 1.00 0.00 H new ATOM 354 N HIS A 26 1.025 6.002 -5.115 1.00 0.00 N ATOM 355 CA HIS A 26 2.167 6.694 -5.712 1.00 0.00 C ATOM 356 C HIS A 26 3.380 5.787 -5.870 1.00 0.00 C ATOM 357 O HIS A 26 3.720 5.065 -4.949 1.00 0.00 O ATOM 358 CB HIS A 26 2.573 7.841 -4.794 1.00 0.00 C ATOM 359 CG HIS A 26 1.739 9.073 -5.021 1.00 0.00 C ATOM 360 ND1 HIS A 26 1.843 9.920 -6.100 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.748 9.553 -4.213 1.00 0.00 C ATOM 362 CE1 HIS A 26 0.947 10.906 -5.926 1.00 0.00 C ATOM 363 NE2 HIS A 26 0.273 10.740 -4.781 1.00 0.00 N ATOM 0 H HIS A 26 1.116 5.870 -4.108 1.00 0.00 H new ATOM 0 HA HIS A 26 1.860 7.038 -6.699 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.476 7.525 -3.755 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.624 8.080 -4.957 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.395 9.098 -3.300 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.791 11.722 -6.616 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.444 11.356 -4.399 1.00 0.00 H new ATOM 371 N GLU A 27 4.105 5.858 -6.982 1.00 0.00 N ATOM 372 CA GLU A 27 5.294 5.030 -7.137 1.00 0.00 C ATOM 373 C GLU A 27 6.482 5.556 -6.345 1.00 0.00 C ATOM 374 O GLU A 27 6.820 6.735 -6.420 1.00 0.00 O ATOM 375 CB GLU A 27 5.722 4.931 -8.603 1.00 0.00 C ATOM 376 CG GLU A 27 4.859 3.911 -9.330 1.00 0.00 C ATOM 377 CD GLU A 27 5.026 3.996 -10.840 1.00 0.00 C ATOM 378 OE1 GLU A 27 6.192 4.041 -11.292 1.00 0.00 O ATOM 379 OE2 GLU A 27 3.986 3.972 -11.529 1.00 0.00 O ATOM 0 H GLU A 27 3.896 6.467 -7.773 1.00 0.00 H new ATOM 0 HA GLU A 27 5.012 4.049 -6.755 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.631 5.905 -9.083 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.771 4.642 -8.665 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.121 2.908 -8.992 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.812 4.072 -9.071 1.00 0.00 H new ATOM 386 N GLY A 28 7.126 4.652 -5.609 1.00 0.00 N ATOM 387 CA GLY A 28 8.444 4.913 -5.048 1.00 0.00 C ATOM 388 C GLY A 28 9.363 4.800 -6.268 1.00 0.00 C ATOM 389 O GLY A 28 10.144 5.695 -6.576 1.00 0.00 O ATOM 0 H GLY A 28 6.752 3.729 -5.388 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.500 5.901 -4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.706 4.189 -4.277 1.00 0.00 H new ATOM 393 N GLU A 29 9.181 3.675 -6.970 1.00 0.00 N ATOM 394 CA GLU A 29 9.669 3.329 -8.292 1.00 0.00 C ATOM 395 C GLU A 29 8.973 2.006 -8.617 1.00 0.00 C ATOM 396 O GLU A 29 7.953 1.983 -9.301 1.00 0.00 O ATOM 397 CB GLU A 29 11.205 3.274 -8.409 1.00 0.00 C ATOM 398 CG GLU A 29 11.663 3.350 -9.879 1.00 0.00 C ATOM 399 CD GLU A 29 11.121 2.217 -10.749 1.00 0.00 C ATOM 400 OE1 GLU A 29 11.596 1.079 -10.571 1.00 0.00 O ATOM 401 OE2 GLU A 29 10.198 2.492 -11.548 1.00 0.00 O ATOM 0 H GLU A 29 8.630 2.912 -6.577 1.00 0.00 H new ATOM 0 HA GLU A 29 9.429 4.103 -9.020 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.643 4.099 -7.847 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.572 2.351 -7.960 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.346 4.304 -10.301 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.752 3.333 -9.913 1.00 0.00 H new ATOM 408 N ASP A 30 9.464 0.903 -8.058 1.00 0.00 N ATOM 409 CA ASP A 30 8.961 -0.418 -8.382 1.00 0.00 C ATOM 410 C ASP A 30 7.548 -0.635 -7.828 1.00 0.00 C ATOM 411 O ASP A 30 6.709 -1.267 -8.467 1.00 0.00 O ATOM 412 CB ASP A 30 9.952 -1.477 -7.877 1.00 0.00 C ATOM 413 CG ASP A 30 9.870 -1.675 -6.373 1.00 0.00 C ATOM 414 OD1 ASP A 30 9.998 -0.650 -5.665 1.00 0.00 O ATOM 415 OD2 ASP A 30 9.676 -2.841 -5.966 1.00 0.00 O ATOM 0 H ASP A 30 10.218 0.905 -7.371 1.00 0.00 H new ATOM 0 HA ASP A 30 8.877 -0.513 -9.465 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.753 -2.425 -8.377 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.966 -1.181 -8.147 1.00 0.00 H new ATOM 420 N GLN A 31 7.283 -0.074 -6.648 1.00 0.00 N ATOM 421 CA GLN A 31 6.103 -0.330 -5.847 1.00 0.00 C ATOM 422 C GLN A 31 5.342 0.962 -5.596 1.00 0.00 C ATOM 423 O GLN A 31 5.940 2.030 -5.440 1.00 0.00 O ATOM 424 CB GLN A 31 6.509 -0.998 -4.524 1.00 0.00 C ATOM 425 CG GLN A 31 7.554 -0.200 -3.717 1.00 0.00 C ATOM 426 CD GLN A 31 7.136 0.208 -2.309 1.00 0.00 C ATOM 427 OE1 GLN A 31 7.957 0.244 -1.394 1.00 0.00 O ATOM 428 NE2 GLN A 31 5.880 0.576 -2.106 1.00 0.00 N ATOM 0 H GLN A 31 7.916 0.598 -6.213 1.00 0.00 H new ATOM 0 HA GLN A 31 5.442 -1.007 -6.388 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.619 -1.137 -3.910 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.908 -1.990 -4.736 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.464 -0.796 -3.647 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.806 0.701 -4.276 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.208 0.542 -2.873 1.00 0.00 H new ATOM 0 HE22 GLN A 31 5.584 0.894 -1.183 1.00 0.00 H new ATOM 437 N TYR A 32 4.018 0.832 -5.518 1.00 0.00 N ATOM 438 CA TYR A 32 3.121 1.910 -5.158 1.00 0.00 C ATOM 439 C TYR A 32 3.100 2.086 -3.637 1.00 0.00 C ATOM 440 O TYR A 32 3.320 1.131 -2.893 1.00 0.00 O ATOM 441 CB TYR A 32 1.726 1.643 -5.728 1.00 0.00 C ATOM 442 CG TYR A 32 1.673 1.688 -7.246 1.00 0.00 C ATOM 443 CD1 TYR A 32 1.505 2.920 -7.901 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.932 0.534 -8.006 1.00 0.00 C ATOM 445 CE1 TYR A 32 1.601 2.999 -9.300 1.00 0.00 C ATOM 446 CE2 TYR A 32 2.103 0.627 -9.397 1.00 0.00 C ATOM 447 CZ TYR A 32 1.989 1.869 -10.037 1.00 0.00 C ATOM 448 OH TYR A 32 2.312 1.983 -11.353 1.00 0.00 O ATOM 0 H TYR A 32 3.537 -0.047 -5.709 1.00 0.00 H new ATOM 0 HA TYR A 32 3.476 2.845 -5.591 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.385 0.665 -5.389 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.031 2.380 -5.326 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.301 3.811 -7.325 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.000 -0.427 -7.519 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.377 3.926 -9.807 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.323 -0.259 -9.974 1.00 0.00 H new ATOM 0 HH TYR A 32 3.143 2.495 -11.443 1.00 0.00 H new ATOM 458 N TYR A 33 2.847 3.317 -3.201 1.00 0.00 N ATOM 459 CA TYR A 33 2.790 3.828 -1.846 1.00 0.00 C ATOM 460 C TYR A 33 1.379 4.358 -1.670 1.00 0.00 C ATOM 461 O TYR A 33 0.999 5.299 -2.363 1.00 0.00 O ATOM 462 CB TYR A 33 3.798 4.984 -1.693 1.00 0.00 C ATOM 463 CG TYR A 33 5.138 4.520 -1.171 1.00 0.00 C ATOM 464 CD1 TYR A 33 5.315 4.360 0.212 1.00 0.00 C ATOM 465 CD2 TYR A 33 6.116 4.042 -2.061 1.00 0.00 C ATOM 466 CE1 TYR A 33 6.415 3.642 0.707 1.00 0.00 C ATOM 467 CE2 TYR A 33 7.250 3.378 -1.563 1.00 0.00 C ATOM 468 CZ TYR A 33 7.365 3.123 -0.187 1.00 0.00 C ATOM 469 OH TYR A 33 8.370 2.340 0.291 1.00 0.00 O ATOM 0 H TYR A 33 2.656 4.061 -3.872 1.00 0.00 H new ATOM 0 HA TYR A 33 3.032 3.063 -1.108 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.937 5.471 -2.658 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.387 5.732 -1.015 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.602 4.791 0.899 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.996 4.185 -3.125 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.530 3.490 1.770 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.032 3.064 -2.238 1.00 0.00 H new ATOM 0 HH TYR A 33 8.382 1.489 -0.196 1.00 0.00 H new ATOM 479 N ILE A 34 0.598 3.739 -0.788 1.00 0.00 N ATOM 480 CA ILE A 34 -0.765 4.147 -0.540 1.00 0.00 C ATOM 481 C ILE A 34 -0.753 5.293 0.474 1.00 0.00 C ATOM 482 O ILE A 34 -0.340 5.107 1.618 1.00 0.00 O ATOM 483 CB ILE A 34 -1.598 2.948 -0.053 1.00 0.00 C ATOM 484 CG1 ILE A 34 -1.835 1.934 -1.195 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.927 3.451 0.524 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.351 0.590 -0.677 1.00 0.00 C ATOM 0 H ILE A 34 0.901 2.941 -0.229 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.232 4.503 -1.458 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.046 2.428 0.730 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.553 2.348 -1.903 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.904 1.778 -1.739 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.518 2.603 0.869 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.730 4.121 1.361 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.479 3.988 -0.248 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.502 -0.089 -1.516 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.622 0.161 0.010 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.297 0.740 -0.156 1.00 0.00 H new ATOM 498 N ASP A 35 -1.220 6.465 0.051 1.00 0.00 N ATOM 499 CA ASP A 35 -1.400 7.666 0.842 1.00 0.00 C ATOM 500 C ASP A 35 -2.229 7.395 2.100 1.00 0.00 C ATOM 501 O ASP A 35 -3.446 7.234 1.995 1.00 0.00 O ATOM 502 CB ASP A 35 -2.162 8.680 -0.014 1.00 0.00 C ATOM 503 CG ASP A 35 -1.512 8.961 -1.350 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.384 7.970 -2.106 1.00 0.00 O ATOM 505 OD2 ASP A 35 -1.179 10.141 -1.582 1.00 0.00 O ATOM 0 H ASP A 35 -1.500 6.603 -0.920 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.420 8.033 1.145 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.174 8.311 -0.183 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.252 9.615 0.540 1.00 0.00 H new ATOM 510 N PRO A 36 -1.638 7.414 3.302 1.00 0.00 N ATOM 511 CA PRO A 36 -2.410 7.253 4.516 1.00 0.00 C ATOM 512 C PRO A 36 -3.332 8.448 4.762 1.00 0.00 C ATOM 513 O PRO A 36 -4.364 8.302 5.411 1.00 0.00 O ATOM 514 CB PRO A 36 -1.397 7.053 5.640 1.00 0.00 C ATOM 515 CG PRO A 36 -0.070 7.600 5.101 1.00 0.00 C ATOM 516 CD PRO A 36 -0.244 7.703 3.584 1.00 0.00 C ATOM 0 HA PRO A 36 -3.079 6.395 4.450 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -1.702 7.584 6.542 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.308 5.999 5.905 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.156 8.574 5.535 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.758 6.938 5.355 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.024 8.699 3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.409 6.997 3.071 1.00 0.00 H new ATOM 524 N ASP A 37 -2.961 9.625 4.256 1.00 0.00 N ATOM 525 CA ASP A 37 -3.749 10.837 4.371 1.00 0.00 C ATOM 526 C ASP A 37 -5.036 10.697 3.563 1.00 0.00 C ATOM 527 O ASP A 37 -6.094 11.145 4.001 1.00 0.00 O ATOM 528 CB ASP A 37 -2.926 12.022 3.859 1.00 0.00 C ATOM 529 CG ASP A 37 -1.721 12.323 4.729 1.00 0.00 C ATOM 530 OD1 ASP A 37 -0.695 11.610 4.617 1.00 0.00 O ATOM 531 OD2 ASP A 37 -1.771 13.307 5.502 1.00 0.00 O ATOM 0 H ASP A 37 -2.087 9.757 3.747 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.012 11.007 5.415 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.591 11.813 2.843 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.562 12.906 3.810 1.00 0.00 H new ATOM 536 N VAL A 38 -4.928 10.122 2.360 1.00 0.00 N ATOM 537 CA VAL A 38 -6.017 10.109 1.396 1.00 0.00 C ATOM 538 C VAL A 38 -6.867 8.838 1.519 1.00 0.00 C ATOM 539 O VAL A 38 -8.082 8.913 1.351 1.00 0.00 O ATOM 540 CB VAL A 38 -5.491 10.329 -0.035 1.00 0.00 C ATOM 541 CG1 VAL A 38 -6.644 10.486 -1.035 1.00 0.00 C ATOM 542 CG2 VAL A 38 -4.590 11.565 -0.134 1.00 0.00 C ATOM 0 H VAL A 38 -4.082 9.655 2.034 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.679 10.944 1.626 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.906 9.443 -0.281 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.240 10.640 -2.035 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.258 9.586 -1.026 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.254 11.344 -0.755 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.242 11.681 -1.161 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.153 12.450 0.160 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.732 11.444 0.528 1.00 0.00 H new ATOM 552 N CYS A 39 -6.261 7.671 1.775 1.00 0.00 N ATOM 553 CA CYS A 39 -7.000 6.414 1.818 1.00 0.00 C ATOM 554 C CYS A 39 -8.119 6.462 2.865 1.00 0.00 C ATOM 555 O CYS A 39 -7.870 6.625 4.058 1.00 0.00 O ATOM 556 CB CYS A 39 -6.082 5.250 2.087 1.00 0.00 C ATOM 557 SG CYS A 39 -6.955 3.681 2.304 1.00 0.00 S ATOM 0 H CYS A 39 -5.261 7.577 1.955 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.455 6.272 0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.378 5.154 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.496 5.458 2.982 1.00 0.00 H new ATOM 562 N ILE A 40 -9.364 6.281 2.417 1.00 0.00 N ATOM 563 CA ILE A 40 -10.554 6.343 3.258 1.00 0.00 C ATOM 564 C ILE A 40 -10.903 4.966 3.846 1.00 0.00 C ATOM 565 O ILE A 40 -12.080 4.645 3.993 1.00 0.00 O ATOM 566 CB ILE A 40 -11.718 6.954 2.449 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.993 6.157 1.159 1.00 0.00 C ATOM 568 CG2 ILE A 40 -11.434 8.427 2.124 1.00 0.00 C ATOM 569 CD1 ILE A 40 -13.349 6.504 0.541 1.00 0.00 C ATOM 0 H ILE A 40 -9.573 6.083 1.438 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.357 6.989 4.114 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.614 6.899 3.067 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -11.204 6.358 0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.959 5.090 1.379 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -12.266 8.841 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.316 8.988 3.051 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -10.519 8.500 1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.497 5.917 -0.365 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.142 6.277 1.253 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -13.375 7.565 0.294 1.00 0.00 H new ATOM 581 N ASP A 41 -9.889 4.158 4.181 1.00 0.00 N ATOM 582 CA ASP A 41 -10.027 2.826 4.775 1.00 0.00 C ATOM 583 C ASP A 41 -11.103 1.980 4.095 1.00 0.00 C ATOM 584 O ASP A 41 -12.055 1.518 4.725 1.00 0.00 O ATOM 585 CB ASP A 41 -10.218 2.914 6.297 1.00 0.00 C ATOM 586 CG ASP A 41 -8.897 3.099 7.008 1.00 0.00 C ATOM 587 OD1 ASP A 41 -8.019 2.212 6.898 1.00 0.00 O ATOM 588 OD2 ASP A 41 -8.701 4.130 7.673 1.00 0.00 O ATOM 0 H ASP A 41 -8.915 4.426 4.040 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.090 2.299 4.596 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.881 3.746 6.535 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.703 2.007 6.658 1.00 0.00 H new ATOM 593 N CYS A 42 -10.907 1.748 2.798 1.00 0.00 N ATOM 594 CA CYS A 42 -11.731 0.857 1.996 1.00 0.00 C ATOM 595 C CYS A 42 -10.955 -0.444 1.735 1.00 0.00 C ATOM 596 O CYS A 42 -9.976 -0.724 2.422 1.00 0.00 O ATOM 597 CB CYS A 42 -12.191 1.597 0.756 1.00 0.00 C ATOM 598 SG CYS A 42 -11.317 1.344 -0.807 1.00 0.00 S ATOM 0 H CYS A 42 -10.154 2.186 2.268 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.641 0.555 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.237 1.339 0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -12.157 2.663 0.980 1.00 0.00 H new ATOM 603 N GLY A 43 -11.405 -1.250 0.773 1.00 0.00 N ATOM 604 CA GLY A 43 -10.654 -2.380 0.250 1.00 0.00 C ATOM 605 C GLY A 43 -10.154 -1.981 -1.139 1.00 0.00 C ATOM 606 O GLY A 43 -9.343 -1.060 -1.272 1.00 0.00 O ATOM 0 H GLY A 43 -12.317 -1.130 0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.818 -2.624 0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -11.284 -3.268 0.193 1.00 0.00 H new ATOM 610 N ALA A 44 -10.690 -2.638 -2.172 1.00 0.00 N ATOM 611 CA ALA A 44 -10.473 -2.349 -3.586 1.00 0.00 C ATOM 612 C ALA A 44 -9.027 -2.598 -4.024 1.00 0.00 C ATOM 613 O ALA A 44 -8.785 -3.506 -4.808 1.00 0.00 O ATOM 614 CB ALA A 44 -10.987 -0.952 -3.957 1.00 0.00 C ATOM 0 H ALA A 44 -11.320 -3.428 -2.033 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.069 -3.061 -4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.810 -0.769 -5.017 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.056 -0.891 -3.752 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -10.461 -0.202 -3.366 1.00 0.00 H new ATOM 620 N CYS A 45 -8.068 -1.810 -3.540 1.00 0.00 N ATOM 621 CA CYS A 45 -6.655 -2.061 -3.785 1.00 0.00 C ATOM 622 C CYS A 45 -6.277 -3.418 -3.170 1.00 0.00 C ATOM 623 O CYS A 45 -5.707 -4.288 -3.837 1.00 0.00 O ATOM 624 CB CYS A 45 -5.824 -0.903 -3.286 1.00 0.00 C ATOM 625 SG CYS A 45 -5.915 -0.548 -1.512 1.00 0.00 S ATOM 0 H CYS A 45 -8.251 -0.984 -2.970 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.448 -2.128 -4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.782 -1.095 -3.542 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.126 -0.007 -3.829 1.00 0.00 H new ATOM 630 N GLU A 46 -6.657 -3.637 -1.906 1.00 0.00 N ATOM 631 CA GLU A 46 -6.567 -4.959 -1.303 1.00 0.00 C ATOM 632 C GLU A 46 -7.462 -5.883 -2.139 1.00 0.00 C ATOM 633 O GLU A 46 -8.545 -5.471 -2.551 1.00 0.00 O ATOM 634 CB GLU A 46 -7.013 -4.920 0.169 1.00 0.00 C ATOM 635 CG GLU A 46 -6.374 -6.006 1.059 1.00 0.00 C ATOM 636 CD GLU A 46 -6.245 -7.386 0.420 1.00 0.00 C ATOM 637 OE1 GLU A 46 -5.312 -7.577 -0.394 1.00 0.00 O ATOM 638 OE2 GLU A 46 -7.113 -8.234 0.699 1.00 0.00 O ATOM 0 H GLU A 46 -7.027 -2.915 -1.288 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.540 -5.323 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.772 -3.941 0.583 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.097 -5.026 0.210 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.381 -5.669 1.358 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.966 -6.100 1.969 1.00 0.00 H new ATOM 645 N ALA A 47 -6.981 -7.092 -2.428 1.00 0.00 N ATOM 646 CA ALA A 47 -7.563 -8.103 -3.294 1.00 0.00 C ATOM 647 C ALA A 47 -7.198 -7.875 -4.761 1.00 0.00 C ATOM 648 O ALA A 47 -7.219 -8.829 -5.537 1.00 0.00 O ATOM 649 CB ALA A 47 -9.065 -8.264 -3.063 1.00 0.00 C ATOM 0 H ALA A 47 -6.100 -7.411 -2.025 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.119 -9.060 -3.019 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.456 -9.030 -3.732 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -9.245 -8.559 -2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.567 -7.317 -3.262 1.00 0.00 H new ATOM 655 N VAL A 48 -6.833 -6.647 -5.152 1.00 0.00 N ATOM 656 CA VAL A 48 -6.261 -6.410 -6.471 1.00 0.00 C ATOM 657 C VAL A 48 -4.769 -6.755 -6.434 1.00 0.00 C ATOM 658 O VAL A 48 -4.252 -7.270 -7.424 1.00 0.00 O ATOM 659 CB VAL A 48 -6.607 -4.999 -6.988 1.00 0.00 C ATOM 660 CG1 VAL A 48 -5.612 -4.501 -8.042 1.00 0.00 C ATOM 661 CG2 VAL A 48 -8.025 -4.978 -7.595 1.00 0.00 C ATOM 0 H VAL A 48 -6.925 -5.812 -4.574 1.00 0.00 H new ATOM 0 HA VAL A 48 -6.708 -7.070 -7.215 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.554 -4.333 -6.127 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.901 -3.503 -8.373 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.612 -4.464 -7.610 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -5.614 -5.181 -8.894 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.252 -3.974 -7.955 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.075 -5.681 -8.426 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.751 -5.263 -6.834 1.00 0.00 H new ATOM 671 N CYS A 49 -4.071 -6.524 -5.314 1.00 0.00 N ATOM 672 CA CYS A 49 -2.716 -7.054 -5.166 1.00 0.00 C ATOM 673 C CYS A 49 -2.816 -8.589 -5.200 1.00 0.00 C ATOM 674 O CYS A 49 -3.416 -9.158 -4.285 1.00 0.00 O ATOM 675 CB CYS A 49 -2.082 -6.591 -3.869 1.00 0.00 C ATOM 676 SG CYS A 49 -0.319 -6.912 -3.703 1.00 0.00 S ATOM 0 H CYS A 49 -4.414 -5.987 -4.517 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.083 -6.690 -5.975 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.248 -5.519 -3.767 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.600 -7.074 -3.040 1.00 0.00 H new ATOM 681 N PRO A 50 -2.231 -9.309 -6.177 1.00 0.00 N ATOM 682 CA PRO A 50 -2.431 -10.753 -6.347 1.00 0.00 C ATOM 683 C PRO A 50 -1.665 -11.594 -5.308 1.00 0.00 C ATOM 684 O PRO A 50 -1.288 -12.736 -5.566 1.00 0.00 O ATOM 685 CB PRO A 50 -1.954 -11.038 -7.777 1.00 0.00 C ATOM 686 CG PRO A 50 -0.847 -10.005 -7.982 1.00 0.00 C ATOM 687 CD PRO A 50 -1.370 -8.784 -7.224 1.00 0.00 C ATOM 0 HA PRO A 50 -3.473 -11.031 -6.190 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.580 -12.056 -7.882 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -2.758 -10.917 -8.503 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.106 -10.350 -7.582 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.689 -9.787 -9.038 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -0.549 -8.204 -6.802 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -1.922 -8.118 -7.888 1.00 0.00 H new ATOM 695 N VAL A 51 -1.413 -11.006 -4.142 1.00 0.00 N ATOM 696 CA VAL A 51 -0.601 -11.491 -3.049 1.00 0.00 C ATOM 697 C VAL A 51 -1.292 -11.109 -1.725 1.00 0.00 C ATOM 698 O VAL A 51 -1.080 -11.775 -0.714 1.00 0.00 O ATOM 699 CB VAL A 51 0.853 -10.935 -3.145 1.00 0.00 C ATOM 700 CG1 VAL A 51 1.285 -10.239 -4.461 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.198 -9.961 -2.013 1.00 0.00 C ATOM 0 H VAL A 51 -1.813 -10.093 -3.927 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.511 -12.576 -3.097 1.00 0.00 H new ATOM 0 HB VAL A 51 1.405 -11.873 -3.082 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.320 -9.907 -4.374 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.197 -10.941 -5.290 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.642 -9.378 -4.645 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.222 -9.609 -2.135 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.516 -9.111 -2.044 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.101 -10.469 -1.054 1.00 0.00 H new ATOM 711 N SER A 52 -2.078 -10.019 -1.714 1.00 0.00 N ATOM 712 CA SER A 52 -2.618 -9.400 -0.514 1.00 0.00 C ATOM 713 C SER A 52 -1.511 -9.068 0.485 1.00 0.00 C ATOM 714 O SER A 52 -1.491 -9.577 1.603 1.00 0.00 O ATOM 715 CB SER A 52 -3.755 -10.240 0.078 1.00 0.00 C ATOM 716 OG SER A 52 -4.858 -10.189 -0.803 1.00 0.00 O ATOM 0 H SER A 52 -2.357 -9.538 -2.569 1.00 0.00 H new ATOM 0 HA SER A 52 -3.066 -8.444 -0.786 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.430 -11.271 0.218 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.036 -9.858 1.059 1.00 0.00 H new ATOM 0 HG SER A 52 -5.209 -9.274 -0.836 1.00 0.00 H new ATOM 722 N ALA A 53 -0.599 -8.177 0.075 1.00 0.00 N ATOM 723 CA ALA A 53 0.426 -7.591 0.938 1.00 0.00 C ATOM 724 C ALA A 53 -0.049 -6.267 1.537 1.00 0.00 C ATOM 725 O ALA A 53 0.642 -5.677 2.368 1.00 0.00 O ATOM 726 CB ALA A 53 1.708 -7.359 0.134 1.00 0.00 C ATOM 0 H ALA A 53 -0.555 -7.839 -0.886 1.00 0.00 H new ATOM 0 HA ALA A 53 0.622 -8.287 1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.469 -6.922 0.781 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.068 -8.310 -0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.501 -6.680 -0.693 1.00 0.00 H new ATOM 732 N ILE A 54 -1.206 -5.777 1.090 1.00 0.00 N ATOM 733 CA ILE A 54 -1.819 -4.580 1.622 1.00 0.00 C ATOM 734 C ILE A 54 -2.580 -5.021 2.870 1.00 0.00 C ATOM 735 O ILE A 54 -3.396 -5.935 2.796 1.00 0.00 O ATOM 736 CB ILE A 54 -2.734 -3.950 0.554 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.944 -3.676 -0.739 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.323 -2.641 1.096 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.823 -3.207 -1.901 1.00 0.00 C ATOM 0 H ILE A 54 -1.742 -6.212 0.339 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.093 -3.811 1.887 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.541 -4.645 0.323 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.185 -2.919 -0.539 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.419 -4.584 -1.034 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.971 -2.194 0.342 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.903 -2.848 1.996 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.515 -1.950 1.336 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.202 -3.033 -2.780 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.565 -3.972 -2.127 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.328 -2.282 -1.624 1.00 0.00 H new ATOM 751 N TYR A 55 -2.306 -4.408 4.021 1.00 0.00 N ATOM 752 CA TYR A 55 -3.027 -4.672 5.251 1.00 0.00 C ATOM 753 C TYR A 55 -3.352 -3.339 5.893 1.00 0.00 C ATOM 754 O TYR A 55 -2.805 -2.313 5.497 1.00 0.00 O ATOM 755 CB TYR A 55 -2.127 -5.482 6.178 1.00 0.00 C ATOM 756 CG TYR A 55 -1.854 -6.896 5.713 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.919 -7.801 5.561 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.550 -7.279 5.343 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.687 -9.077 5.020 1.00 0.00 C ATOM 760 CE2 TYR A 55 -0.317 -8.561 4.816 1.00 0.00 C ATOM 761 CZ TYR A 55 -1.388 -9.453 4.645 1.00 0.00 C ATOM 762 OH TYR A 55 -1.178 -10.657 4.048 1.00 0.00 O ATOM 0 H TYR A 55 -1.570 -3.709 4.120 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.944 -5.229 5.058 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.177 -4.960 6.288 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.586 -5.521 7.166 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.917 -7.515 5.860 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.271 -6.588 5.464 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.508 -9.768 4.893 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.684 -8.860 4.543 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.240 -10.555 3.075 1.00 0.00 H new ATOM 772 N HIS A 56 -4.212 -3.340 6.909 1.00 0.00 N ATOM 773 CA HIS A 56 -4.394 -2.132 7.687 1.00 0.00 C ATOM 774 C HIS A 56 -3.086 -1.807 8.386 1.00 0.00 C ATOM 775 O HIS A 56 -2.388 -2.711 8.848 1.00 0.00 O ATOM 776 CB HIS A 56 -5.509 -2.296 8.721 1.00 0.00 C ATOM 777 CG HIS A 56 -6.034 -0.981 9.235 1.00 0.00 C ATOM 778 ND1 HIS A 56 -6.110 -0.599 10.553 1.00 0.00 N ATOM 779 CD2 HIS A 56 -6.405 0.095 8.474 1.00 0.00 C ATOM 780 CE1 HIS A 56 -6.486 0.693 10.580 1.00 0.00 C ATOM 781 NE2 HIS A 56 -6.661 1.169 9.334 1.00 0.00 N ATOM 0 H HIS A 56 -4.774 -4.139 7.201 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.682 -1.321 7.018 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.329 -2.859 8.276 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.136 -2.884 9.559 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -5.917 -1.188 11.363 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -6.486 0.112 7.397 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.628 1.270 11.482 1.00 0.00 H new ATOM 789 N GLU A 57 -2.763 -0.524 8.505 1.00 0.00 N ATOM 790 CA GLU A 57 -1.570 -0.098 9.194 1.00 0.00 C ATOM 791 C GLU A 57 -1.413 -0.713 10.578 1.00 0.00 C ATOM 792 O GLU A 57 -0.324 -1.134 10.964 1.00 0.00 O ATOM 793 CB GLU A 57 -1.552 1.423 9.202 1.00 0.00 C ATOM 794 CG GLU A 57 -2.720 1.963 10.004 1.00 0.00 C ATOM 795 CD GLU A 57 -2.956 3.432 9.745 1.00 0.00 C ATOM 796 OE1 GLU A 57 -1.952 4.176 9.727 1.00 0.00 O ATOM 797 OE2 GLU A 57 -4.127 3.785 9.515 1.00 0.00 O ATOM 0 H GLU A 57 -3.323 0.239 8.126 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.695 -0.467 8.658 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.614 1.779 9.629 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.600 1.799 8.180 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.621 1.402 9.755 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.532 1.808 11.066 1.00 0.00 H new ATOM 804 N ASP A 58 -2.524 -0.798 11.301 1.00 0.00 N ATOM 805 CA ASP A 58 -2.549 -1.441 12.599 1.00 0.00 C ATOM 806 C ASP A 58 -2.188 -2.920 12.494 1.00 0.00 C ATOM 807 O ASP A 58 -1.476 -3.459 13.342 1.00 0.00 O ATOM 808 CB ASP A 58 -3.916 -1.257 13.248 1.00 0.00 C ATOM 809 CG ASP A 58 -3.935 -1.898 14.626 1.00 0.00 C ATOM 810 OD1 ASP A 58 -3.112 -1.464 15.458 1.00 0.00 O ATOM 811 OD2 ASP A 58 -4.763 -2.816 14.800 1.00 0.00 O ATOM 0 H ASP A 58 -3.425 -0.424 11.002 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.797 -0.967 13.230 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -4.147 -0.195 13.330 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -4.687 -1.704 12.621 1.00 0.00 H new ATOM 816 N PHE A 59 -2.666 -3.563 11.428 1.00 0.00 N ATOM 817 CA PHE A 59 -2.602 -5.003 11.280 1.00 0.00 C ATOM 818 C PHE A 59 -1.196 -5.424 10.878 1.00 0.00 C ATOM 819 O PHE A 59 -0.758 -6.521 11.218 1.00 0.00 O ATOM 820 CB PHE A 59 -3.605 -5.447 10.214 1.00 0.00 C ATOM 821 CG PHE A 59 -5.087 -5.331 10.526 1.00 0.00 C ATOM 822 CD1 PHE A 59 -5.560 -4.775 11.734 1.00 0.00 C ATOM 823 CD2 PHE A 59 -6.010 -5.747 9.548 1.00 0.00 C ATOM 824 CE1 PHE A 59 -6.938 -4.595 11.936 1.00 0.00 C ATOM 825 CE2 PHE A 59 -7.389 -5.568 9.751 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.853 -4.983 10.942 1.00 0.00 C ATOM 0 H PHE A 59 -3.110 -3.089 10.642 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.850 -5.475 12.231 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.409 -4.868 9.312 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -3.396 -6.490 9.975 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.860 -4.487 12.505 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.656 -6.206 8.637 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -7.295 -4.158 12.857 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -8.092 -5.880 8.992 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.912 -4.832 11.093 1.00 0.00 H new ATOM 836 N VAL A 60 -0.496 -4.569 10.131 1.00 0.00 N ATOM 837 CA VAL A 60 0.886 -4.823 9.769 1.00 0.00 C ATOM 838 C VAL A 60 1.715 -5.082 11.041 1.00 0.00 C ATOM 839 O VAL A 60 1.682 -4.245 11.945 1.00 0.00 O ATOM 840 CB VAL A 60 1.418 -3.650 8.931 1.00 0.00 C ATOM 841 CG1 VAL A 60 2.933 -3.771 8.760 1.00 0.00 C ATOM 842 CG2 VAL A 60 0.728 -3.695 7.563 1.00 0.00 C ATOM 0 H VAL A 60 -0.871 -3.693 9.767 1.00 0.00 H new ATOM 0 HA VAL A 60 0.965 -5.719 9.153 1.00 0.00 H new ATOM 0 HB VAL A 60 1.207 -2.704 9.429 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.300 -2.935 8.165 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.412 -3.757 9.739 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.168 -4.707 8.254 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.088 -2.871 6.947 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.954 -4.642 7.072 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.350 -3.604 7.696 1.00 0.00 H new ATOM 852 N PRO A 61 2.440 -6.213 11.145 1.00 0.00 N ATOM 853 CA PRO A 61 3.304 -6.501 12.282 1.00 0.00 C ATOM 854 C PRO A 61 4.303 -5.373 12.544 1.00 0.00 C ATOM 855 O PRO A 61 4.795 -4.754 11.606 1.00 0.00 O ATOM 856 CB PRO A 61 4.037 -7.799 11.929 1.00 0.00 C ATOM 857 CG PRO A 61 3.084 -8.495 10.960 1.00 0.00 C ATOM 858 CD PRO A 61 2.444 -7.329 10.210 1.00 0.00 C ATOM 0 HA PRO A 61 2.718 -6.597 13.196 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.004 -7.601 11.468 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.225 -8.407 12.814 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.614 -9.167 10.285 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.340 -9.094 11.486 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.010 -7.084 9.311 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.431 -7.577 9.892 1.00 0.00 H new ATOM 866 N GLU A 62 4.609 -5.111 13.811 1.00 0.00 N ATOM 867 CA GLU A 62 5.539 -4.148 14.337 1.00 0.00 C ATOM 868 C GLU A 62 6.847 -4.101 13.536 1.00 0.00 C ATOM 869 O GLU A 62 7.298 -3.022 13.155 1.00 0.00 O ATOM 870 CB GLU A 62 5.745 -4.604 15.783 1.00 0.00 C ATOM 871 CG GLU A 62 4.663 -4.105 16.761 1.00 0.00 C ATOM 872 CD GLU A 62 3.238 -4.376 16.302 1.00 0.00 C ATOM 873 OE1 GLU A 62 2.976 -5.514 15.860 1.00 0.00 O ATOM 874 OE2 GLU A 62 2.436 -3.417 16.312 1.00 0.00 O ATOM 0 H GLU A 62 4.157 -5.629 14.564 1.00 0.00 H new ATOM 0 HA GLU A 62 5.167 -3.125 14.274 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.768 -5.693 15.809 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.719 -4.256 16.127 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.818 -4.580 17.730 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.788 -3.032 16.908 1.00 0.00 H new ATOM 881 N GLU A 63 7.437 -5.257 13.235 1.00 0.00 N ATOM 882 CA GLU A 63 8.609 -5.378 12.378 1.00 0.00 C ATOM 883 C GLU A 63 8.436 -4.553 11.096 1.00 0.00 C ATOM 884 O GLU A 63 9.340 -3.834 10.669 1.00 0.00 O ATOM 885 CB GLU A 63 8.843 -6.853 12.024 1.00 0.00 C ATOM 886 CG GLU A 63 8.981 -7.779 13.247 1.00 0.00 C ATOM 887 CD GLU A 63 7.677 -8.467 13.646 1.00 0.00 C ATOM 888 OE1 GLU A 63 6.679 -7.737 13.836 1.00 0.00 O ATOM 889 OE2 GLU A 63 7.699 -9.711 13.745 1.00 0.00 O ATOM 0 H GLU A 63 7.104 -6.154 13.589 1.00 0.00 H new ATOM 0 HA GLU A 63 9.474 -4.993 12.919 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.015 -7.203 11.408 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.746 -6.931 11.419 1.00 0.00 H new ATOM 0 HG2 GLU A 63 9.732 -8.539 13.033 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.348 -7.197 14.093 1.00 0.00 H new ATOM 896 N TRP A 64 7.255 -4.670 10.489 1.00 0.00 N ATOM 897 CA TRP A 64 6.883 -4.049 9.233 1.00 0.00 C ATOM 898 C TRP A 64 6.113 -2.740 9.431 1.00 0.00 C ATOM 899 O TRP A 64 5.880 -2.030 8.455 1.00 0.00 O ATOM 900 CB TRP A 64 6.101 -5.070 8.400 1.00 0.00 C ATOM 901 CG TRP A 64 6.881 -6.221 7.832 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.231 -6.342 7.797 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.363 -7.382 7.112 1.00 0.00 C ATOM 904 NE1 TRP A 64 8.574 -7.481 7.104 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.467 -8.161 6.664 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.076 -7.831 6.742 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.316 -9.306 5.873 1.00 0.00 C ATOM 908 CZ3 TRP A 64 4.911 -8.962 5.917 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.033 -9.676 5.455 1.00 0.00 C ATOM 0 H TRP A 64 6.500 -5.229 10.885 1.00 0.00 H new ATOM 0 HA TRP A 64 7.786 -3.763 8.694 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.302 -5.475 9.021 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.625 -4.541 7.574 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.930 -5.651 8.244 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.534 -7.782 6.938 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.205 -7.300 7.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.176 -9.894 5.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 3.918 -9.283 5.638 1.00 0.00 H new ATOM 0 HH2 TRP A 64 5.904 -10.508 4.779 1.00 0.00 H new ATOM 920 N LYS A 65 5.776 -2.337 10.664 1.00 0.00 N ATOM 921 CA LYS A 65 5.251 -1.017 10.933 1.00 0.00 C ATOM 922 C LYS A 65 6.284 0.049 10.526 1.00 0.00 C ATOM 923 O LYS A 65 5.939 1.208 10.297 1.00 0.00 O ATOM 924 CB LYS A 65 4.800 -0.960 12.397 1.00 0.00 C ATOM 925 CG LYS A 65 3.385 -1.534 12.592 1.00 0.00 C ATOM 926 CD LYS A 65 2.794 -1.132 13.955 1.00 0.00 C ATOM 927 CE LYS A 65 1.295 -1.461 14.090 1.00 0.00 C ATOM 928 NZ LYS A 65 1.017 -2.909 14.166 1.00 0.00 N ATOM 0 H LYS A 65 5.864 -2.925 11.493 1.00 0.00 H new ATOM 0 HA LYS A 65 4.369 -0.799 10.331 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.505 -1.517 13.014 1.00 0.00 H new ATOM 0 HB3 LYS A 65 4.822 0.074 12.742 1.00 0.00 H new ATOM 0 HG2 LYS A 65 2.734 -1.178 11.793 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.419 -2.621 12.516 1.00 0.00 H new ATOM 0 HD2 LYS A 65 3.344 -1.642 14.746 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.939 -0.062 14.105 1.00 0.00 H new ATOM 0 HE2 LYS A 65 0.903 -0.976 14.984 1.00 0.00 H new ATOM 0 HE3 LYS A 65 0.760 -1.040 13.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -0.010 -3.068 14.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.479 -3.393 13.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.385 -3.287 15.062 1.00 0.00 H new ATOM 942 N SER A 66 7.548 -0.346 10.352 1.00 0.00 N ATOM 943 CA SER A 66 8.570 0.472 9.726 1.00 0.00 C ATOM 944 C SER A 66 8.058 0.992 8.372 1.00 0.00 C ATOM 945 O SER A 66 8.220 2.168 8.050 1.00 0.00 O ATOM 946 CB SER A 66 9.814 -0.404 9.550 1.00 0.00 C ATOM 947 OG SER A 66 9.427 -1.655 9.004 1.00 0.00 O ATOM 0 H SER A 66 7.888 -1.260 10.650 1.00 0.00 H new ATOM 0 HA SER A 66 8.815 1.339 10.339 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.530 0.088 8.892 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.310 -0.550 10.510 1.00 0.00 H new ATOM 0 HG SER A 66 9.427 -2.334 9.710 1.00 0.00 H new ATOM 953 N TYR A 67 7.393 0.141 7.583 1.00 0.00 N ATOM 954 CA TYR A 67 6.807 0.567 6.321 1.00 0.00 C ATOM 955 C TYR A 67 5.645 1.525 6.534 1.00 0.00 C ATOM 956 O TYR A 67 5.412 2.367 5.674 1.00 0.00 O ATOM 957 CB TYR A 67 6.315 -0.600 5.469 1.00 0.00 C ATOM 958 CG TYR A 67 7.416 -1.488 4.925 1.00 0.00 C ATOM 959 CD1 TYR A 67 8.113 -1.108 3.764 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.790 -2.658 5.612 1.00 0.00 C ATOM 961 CE1 TYR A 67 9.180 -1.892 3.296 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.874 -3.427 5.156 1.00 0.00 C ATOM 963 CZ TYR A 67 9.567 -3.050 3.993 1.00 0.00 C ATOM 964 OH TYR A 67 10.605 -3.795 3.524 1.00 0.00 O ATOM 0 H TYR A 67 7.251 -0.845 7.802 1.00 0.00 H new ATOM 0 HA TYR A 67 7.614 1.072 5.791 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.636 -1.209 6.066 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.737 -0.205 4.633 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.827 -0.213 3.232 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.243 -2.965 6.491 1.00 0.00 H new ATOM 0 HE1 TYR A 67 9.705 -1.604 2.397 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.175 -4.310 5.700 1.00 0.00 H new ATOM 0 HH TYR A 67 10.656 -4.636 4.024 1.00 0.00 H new ATOM 974 N ILE A 68 4.887 1.415 7.626 1.00 0.00 N ATOM 975 CA ILE A 68 3.806 2.337 7.912 1.00 0.00 C ATOM 976 C ILE A 68 4.439 3.702 8.160 1.00 0.00 C ATOM 977 O ILE A 68 4.004 4.704 7.593 1.00 0.00 O ATOM 978 CB ILE A 68 2.983 1.786 9.090 1.00 0.00 C ATOM 979 CG1 ILE A 68 2.004 0.692 8.648 1.00 0.00 C ATOM 980 CG2 ILE A 68 2.204 2.885 9.804 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.601 -0.367 7.726 1.00 0.00 C ATOM 0 H ILE A 68 5.010 0.686 8.329 1.00 0.00 H new ATOM 0 HA ILE A 68 3.100 2.449 7.089 1.00 0.00 H new ATOM 0 HB ILE A 68 3.708 1.355 9.780 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.607 0.199 9.536 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.161 1.162 8.141 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.637 2.452 10.628 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.899 3.630 10.193 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.518 3.360 9.102 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.835 -1.098 7.467 1.00 0.00 H new ATOM 0 HD12 ILE A 68 2.971 0.108 6.818 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.424 -0.869 8.234 1.00 0.00 H new ATOM 993 N GLN A 69 5.509 3.727 8.959 1.00 0.00 N ATOM 994 CA GLN A 69 6.297 4.927 9.178 1.00 0.00 C ATOM 995 C GLN A 69 6.790 5.483 7.838 1.00 0.00 C ATOM 996 O GLN A 69 6.596 6.665 7.562 1.00 0.00 O ATOM 997 CB GLN A 69 7.418 4.625 10.185 1.00 0.00 C ATOM 998 CG GLN A 69 8.061 5.879 10.791 1.00 0.00 C ATOM 999 CD GLN A 69 9.175 6.454 9.922 1.00 0.00 C ATOM 1000 OE1 GLN A 69 10.259 5.888 9.840 1.00 0.00 O ATOM 1001 NE2 GLN A 69 8.931 7.587 9.275 1.00 0.00 N ATOM 0 H GLN A 69 5.848 2.911 9.469 1.00 0.00 H new ATOM 0 HA GLN A 69 5.689 5.716 9.620 1.00 0.00 H new ATOM 0 HB2 GLN A 69 7.015 4.010 10.990 1.00 0.00 H new ATOM 0 HB3 GLN A 69 8.190 4.036 9.689 1.00 0.00 H new ATOM 0 HG2 GLN A 69 7.294 6.639 10.939 1.00 0.00 H new ATOM 0 HG3 GLN A 69 8.463 5.636 11.775 1.00 0.00 H new ATOM 0 HE21 GLN A 69 8.020 8.037 9.361 1.00 0.00 H new ATOM 0 HE22 GLN A 69 9.655 8.007 8.692 1.00 0.00 H new ATOM 1010 N LYS A 70 7.374 4.639 6.978 1.00 0.00 N ATOM 1011 CA LYS A 70 7.888 5.070 5.684 1.00 0.00 C ATOM 1012 C LYS A 70 6.774 5.675 4.843 1.00 0.00 C ATOM 1013 O LYS A 70 6.943 6.759 4.278 1.00 0.00 O ATOM 1014 CB LYS A 70 8.556 3.905 4.935 1.00 0.00 C ATOM 1015 CG LYS A 70 9.148 4.270 3.561 1.00 0.00 C ATOM 1016 CD LYS A 70 10.520 4.971 3.576 1.00 0.00 C ATOM 1017 CE LYS A 70 10.562 6.437 4.037 1.00 0.00 C ATOM 1018 NZ LYS A 70 9.542 7.296 3.396 1.00 0.00 N ATOM 0 H LYS A 70 7.500 3.644 7.164 1.00 0.00 H new ATOM 0 HA LYS A 70 8.645 5.833 5.861 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.351 3.499 5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.821 3.112 4.798 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.236 3.357 2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.439 4.916 3.043 1.00 0.00 H new ATOM 0 HD2 LYS A 70 11.185 4.396 4.221 1.00 0.00 H new ATOM 0 HD3 LYS A 70 10.933 4.923 2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.425 6.472 5.118 1.00 0.00 H new ATOM 0 HE3 LYS A 70 11.551 6.845 3.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 9.835 8.292 3.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 9.443 7.030 2.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 8.629 7.171 3.879 1.00 0.00 H new ATOM 1032 N ASN A 71 5.668 4.943 4.734 1.00 0.00 N ATOM 1033 CA ASN A 71 4.470 5.392 4.037 1.00 0.00 C ATOM 1034 C ASN A 71 4.001 6.731 4.588 1.00 0.00 C ATOM 1035 O ASN A 71 3.585 7.587 3.819 1.00 0.00 O ATOM 1036 CB ASN A 71 3.339 4.363 4.106 1.00 0.00 C ATOM 1037 CG ASN A 71 3.419 3.335 2.979 1.00 0.00 C ATOM 1038 OD1 ASN A 71 2.689 3.412 1.995 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.299 2.351 3.114 1.00 0.00 N ATOM 0 H ASN A 71 5.580 4.009 5.134 1.00 0.00 H new ATOM 0 HA ASN A 71 4.737 5.511 2.987 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.377 3.849 5.067 1.00 0.00 H new ATOM 0 HB3 ASN A 71 2.379 4.878 4.057 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.380 1.637 2.391 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.894 2.309 3.941 1.00 0.00 H new ATOM 1046 N ARG A 72 4.070 6.933 5.905 1.00 0.00 N ATOM 1047 CA ARG A 72 3.676 8.192 6.507 1.00 0.00 C ATOM 1048 C ARG A 72 4.611 9.277 5.977 1.00 0.00 C ATOM 1049 O ARG A 72 4.183 10.266 5.386 1.00 0.00 O ATOM 1050 CB ARG A 72 3.758 8.071 8.040 1.00 0.00 C ATOM 1051 CG ARG A 72 2.698 8.927 8.752 1.00 0.00 C ATOM 1052 CD ARG A 72 1.670 8.050 9.473 1.00 0.00 C ATOM 1053 NE ARG A 72 1.099 7.042 8.567 1.00 0.00 N ATOM 1054 CZ ARG A 72 0.139 6.173 8.911 1.00 0.00 C ATOM 1055 NH1 ARG A 72 -0.464 6.262 10.096 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -0.223 5.194 8.083 1.00 0.00 N ATOM 0 H ARG A 72 4.397 6.233 6.571 1.00 0.00 H new ATOM 0 HA ARG A 72 2.649 8.451 6.251 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.631 7.027 8.327 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.750 8.375 8.373 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.183 9.588 9.470 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.192 9.562 8.025 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.143 7.554 10.321 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.872 8.675 9.874 1.00 0.00 H new ATOM 0 HE ARG A 72 1.458 7.002 7.613 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -0.196 6.997 10.751 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.194 5.595 10.348 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.232 5.100 7.175 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -0.955 4.539 8.357 1.00 0.00 H new ATOM 1070 N ASP A 73 5.905 9.040 6.181 1.00 0.00 N ATOM 1071 CA ASP A 73 7.006 9.930 5.890 1.00 0.00 C ATOM 1072 C ASP A 73 6.960 10.470 4.463 1.00 0.00 C ATOM 1073 O ASP A 73 7.167 11.669 4.266 1.00 0.00 O ATOM 1074 CB ASP A 73 8.275 9.136 6.176 1.00 0.00 C ATOM 1075 CG ASP A 73 9.504 9.876 5.714 1.00 0.00 C ATOM 1076 OD1 ASP A 73 9.940 10.776 6.458 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.937 9.602 4.575 1.00 0.00 O ATOM 0 H ASP A 73 6.224 8.158 6.582 1.00 0.00 H new ATOM 0 HA ASP A 73 6.959 10.823 6.513 1.00 0.00 H new ATOM 0 HB2 ASP A 73 8.349 8.938 7.245 1.00 0.00 H new ATOM 0 HB3 ASP A 73 8.221 8.169 5.676 1.00 0.00 H new ATOM 1082 N PHE A 74 6.659 9.597 3.492 1.00 0.00 N ATOM 1083 CA PHE A 74 6.426 9.995 2.100 1.00 0.00 C ATOM 1084 C PHE A 74 5.545 11.246 1.996 1.00 0.00 C ATOM 1085 O PHE A 74 5.854 12.145 1.218 1.00 0.00 O ATOM 1086 CB PHE A 74 5.835 8.857 1.260 1.00 0.00 C ATOM 1087 CG PHE A 74 6.850 8.028 0.488 1.00 0.00 C ATOM 1088 CD1 PHE A 74 7.448 6.902 1.076 1.00 0.00 C ATOM 1089 CD2 PHE A 74 7.146 8.341 -0.853 1.00 0.00 C ATOM 1090 CE1 PHE A 74 8.461 6.200 0.400 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.077 7.568 -1.570 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.770 6.527 -0.927 1.00 0.00 C ATOM 0 H PHE A 74 6.570 8.593 3.652 1.00 0.00 H new ATOM 0 HA PHE A 74 7.407 10.238 1.692 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.274 8.194 1.919 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.123 9.281 0.552 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.128 6.573 2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.657 9.176 -1.332 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.000 5.410 0.902 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.260 7.774 -2.614 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.538 5.981 -1.454 1.00 0.00 H new ATOM 1102 N PHE A 75 4.458 11.301 2.770 1.00 0.00 N ATOM 1103 CA PHE A 75 3.475 12.376 2.700 1.00 0.00 C ATOM 1104 C PHE A 75 3.568 13.288 3.922 1.00 0.00 C ATOM 1105 O PHE A 75 2.602 13.971 4.271 1.00 0.00 O ATOM 1106 CB PHE A 75 2.084 11.770 2.529 1.00 0.00 C ATOM 1107 CG PHE A 75 2.013 10.778 1.386 1.00 0.00 C ATOM 1108 CD1 PHE A 75 1.951 11.233 0.058 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.157 9.405 1.642 1.00 0.00 C ATOM 1110 CE1 PHE A 75 1.981 10.313 -1.001 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.207 8.481 0.585 1.00 0.00 C ATOM 1112 CZ PHE A 75 2.091 8.935 -0.740 1.00 0.00 C ATOM 0 H PHE A 75 4.237 10.592 3.469 1.00 0.00 H new ATOM 0 HA PHE A 75 3.682 13.007 1.835 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.793 11.273 3.454 1.00 0.00 H new ATOM 0 HB3 PHE A 75 1.363 12.569 2.356 1.00 0.00 H new ATOM 0 HD1 PHE A 75 1.880 12.291 -0.148 1.00 0.00 H new ATOM 0 HD2 PHE A 75 2.230 9.056 2.661 1.00 0.00 H new ATOM 0 HE1 PHE A 75 1.919 10.664 -2.020 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.334 7.428 0.789 1.00 0.00 H new ATOM 0 HZ PHE A 75 2.086 8.228 -1.556 1.00 0.00 H new ATOM 1122 N LYS A 76 4.717 13.284 4.600 1.00 0.00 N ATOM 1123 CA LYS A 76 5.062 14.227 5.646 1.00 0.00 C ATOM 1124 C LYS A 76 6.471 14.690 5.314 1.00 0.00 C ATOM 1125 O LYS A 76 7.440 14.229 5.914 1.00 0.00 O ATOM 1126 CB LYS A 76 5.001 13.554 7.026 1.00 0.00 C ATOM 1127 CG LYS A 76 3.611 13.653 7.669 1.00 0.00 C ATOM 1128 CD LYS A 76 2.691 12.489 7.282 1.00 0.00 C ATOM 1129 CE LYS A 76 1.211 12.892 7.330 1.00 0.00 C ATOM 1130 NZ LYS A 76 0.721 13.299 6.000 1.00 0.00 N ATOM 0 H LYS A 76 5.452 12.599 4.424 1.00 0.00 H new ATOM 0 HA LYS A 76 4.367 15.066 5.691 1.00 0.00 H new ATOM 0 HB2 LYS A 76 5.278 12.504 6.927 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.736 14.017 7.685 1.00 0.00 H new ATOM 0 HG2 LYS A 76 3.719 13.679 8.753 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.145 14.592 7.372 1.00 0.00 H new ATOM 0 HD2 LYS A 76 2.942 12.146 6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 76 2.862 11.651 7.958 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.616 12.056 7.698 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.078 13.713 8.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -0.193 13.785 6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.408 13.943 5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.602 12.457 5.401 1.00 0.00 H new ATOM 1144 N LYS A 77 6.603 15.538 4.301 1.00 0.00 N ATOM 1145 CA LYS A 77 7.869 15.911 3.718 1.00 0.00 C ATOM 1146 C LYS A 77 7.621 17.225 2.986 1.00 0.00 C ATOM 1147 O LYS A 77 8.621 17.905 2.674 1.00 0.00 O ATOM 1148 CB LYS A 77 8.289 14.794 2.752 1.00 0.00 C ATOM 1149 CG LYS A 77 9.776 14.827 2.377 1.00 0.00 C ATOM 1150 CD LYS A 77 10.754 14.506 3.520 1.00 0.00 C ATOM 1151 CE LYS A 77 10.585 13.100 4.120 1.00 0.00 C ATOM 1152 NZ LYS A 77 9.570 13.042 5.184 1.00 0.00 N ATOM 1153 OXT LYS A 77 6.420 17.509 2.762 1.00 0.00 O ATOM 0 H LYS A 77 5.806 15.993 3.856 1.00 0.00 H new ATOM 0 HA LYS A 77 8.666 16.040 4.451 1.00 0.00 H new ATOM 0 HB2 LYS A 77 8.059 13.829 3.205 1.00 0.00 H new ATOM 0 HB3 LYS A 77 7.693 14.869 1.843 1.00 0.00 H new ATOM 0 HG2 LYS A 77 9.945 14.117 1.568 1.00 0.00 H new ATOM 0 HG3 LYS A 77 10.013 15.817 1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 77 11.774 14.610 3.150 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.625 15.244 4.311 1.00 0.00 H new ATOM 0 HE2 LYS A 77 10.311 12.404 3.327 1.00 0.00 H new ATOM 0 HE3 LYS A 77 11.542 12.766 4.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.933 12.479 5.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 9.354 14.005 5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 8.704 12.600 4.814 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.773 -3.849 -4.159 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.916 -4.349 -6.521 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.586 -2.911 -5.071 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.782 -5.390 -4.533 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.812 -5.851 -5.228 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.540 -2.449 -5.876 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.816 -3.706 -3.163 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.236 -4.705 -6.247 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.720 3.583 -2.102 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.445 3.059 0.388 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.271 1.959 -0.927 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.881 1.246 -1.242 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.781 3.139 -1.034 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -9.122 4.078 -0.397 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.370 1.603 -2.763 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -7.871 0.948 0.594 1.00 0.00 S