USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 429 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 25 SER OG : rot 73:sc= 1.11 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 150:sc= -0.357 (180deg=-1.31!) USER MOD Single : A 5 GLN : amide:sc= -1.77 X(o=-1.8,f=-1.3) USER MOD Single : A 7 SER OG : rot 180:sc= 0.438 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0293 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -1.7 X(o=-1.7,f=-1.2) USER MOD Single : A 24 THR OG1 : rot -88:sc= 1.14 USER MOD Single : A 26 SER OG : rot -46:sc= 0.529 USER MOD Single : A 38 HIS : no HD1:sc= -3.77 X(o=-3.8,f=-4.1!) USER MOD Single : A 52 ASN : amide:sc= -0.187 K(o=-0.19,f=-2.4!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 13:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.684 -41.899 -8.740 1.00 0.00 N ATOM 2 CA ALA A 1 -7.088 -40.903 -7.713 1.00 0.00 C ATOM 3 C ALA A 1 -6.648 -39.499 -8.110 1.00 0.00 C ATOM 4 O ALA A 1 -5.456 -39.191 -8.126 1.00 0.00 O ATOM 5 CB ALA A 1 -6.502 -41.276 -6.359 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.995 -42.847 -8.446 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.124 -41.657 -9.651 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.649 -41.891 -8.843 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.176 -40.910 -7.642 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.805 -40.539 -5.616 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.866 -42.260 -6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.414 -41.297 -6.427 1.00 0.00 H new ATOM 11 N GLU A 2 -7.618 -38.648 -8.431 1.00 0.00 N ATOM 12 CA GLU A 2 -7.331 -37.274 -8.828 1.00 0.00 C ATOM 13 C GLU A 2 -6.846 -36.452 -7.637 1.00 0.00 C ATOM 14 O GLU A 2 -7.579 -35.621 -7.103 1.00 0.00 O ATOM 15 CB GLU A 2 -8.576 -36.627 -9.437 1.00 0.00 C ATOM 16 CG GLU A 2 -8.261 -35.529 -10.440 1.00 0.00 C ATOM 17 CD GLU A 2 -9.503 -34.802 -10.916 1.00 0.00 C ATOM 18 OE1 GLU A 2 -10.153 -35.293 -11.863 1.00 0.00 O ATOM 19 OE2 GLU A 2 -9.825 -33.741 -10.342 1.00 0.00 O ATOM 0 H GLU A 2 -8.610 -38.886 -8.424 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.539 -37.296 -9.576 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.172 -37.396 -9.928 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.188 -36.212 -8.636 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.576 -34.813 -9.986 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.746 -35.962 -11.298 1.00 0.00 H new ATOM 26 N VAL A 3 -5.604 -36.692 -7.227 1.00 0.00 N ATOM 27 CA VAL A 3 -5.020 -35.973 -6.101 1.00 0.00 C ATOM 28 C VAL A 3 -3.805 -35.164 -6.540 1.00 0.00 C ATOM 29 O VAL A 3 -2.668 -35.623 -6.429 1.00 0.00 O ATOM 30 CB VAL A 3 -4.599 -36.936 -4.975 1.00 0.00 C ATOM 31 CG1 VAL A 3 -4.216 -36.161 -3.724 1.00 0.00 C ATOM 32 CG2 VAL A 3 -5.713 -37.929 -4.675 1.00 0.00 C ATOM 0 H VAL A 3 -4.984 -37.378 -7.657 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.789 -35.299 -5.723 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.726 -37.495 -5.310 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.922 -36.858 -2.940 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.383 -35.495 -3.949 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.069 -35.573 -3.385 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.397 -38.601 -3.877 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.607 -37.389 -4.362 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.934 -38.509 -5.571 1.00 0.00 H new ATOM 42 N LYS A 4 -4.051 -33.956 -7.034 1.00 0.00 N ATOM 43 CA LYS A 4 -2.976 -33.083 -7.487 1.00 0.00 C ATOM 44 C LYS A 4 -2.097 -32.658 -6.315 1.00 0.00 C ATOM 45 O LYS A 4 -0.894 -32.916 -6.302 1.00 0.00 O ATOM 46 CB LYS A 4 -3.550 -31.847 -8.183 1.00 0.00 C ATOM 47 CG LYS A 4 -3.967 -32.098 -9.623 1.00 0.00 C ATOM 48 CD LYS A 4 -3.621 -30.919 -10.518 1.00 0.00 C ATOM 49 CE LYS A 4 -2.216 -31.044 -11.084 1.00 0.00 C ATOM 50 NZ LYS A 4 -2.002 -32.355 -11.756 1.00 0.00 N ATOM 0 H LYS A 4 -4.986 -33.559 -7.131 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.365 -33.638 -8.198 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.413 -31.492 -7.620 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.806 -31.051 -8.163 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.472 -32.995 -9.995 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.040 -32.285 -9.665 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.340 -30.858 -11.335 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.705 -29.993 -9.950 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.039 -30.238 -11.796 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.489 -30.925 -10.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.309 -32.243 -12.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.645 -33.045 -11.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.903 -32.694 -12.150 1.00 0.00 H new ATOM 64 N GLN A 5 -2.710 -32.007 -5.331 1.00 0.00 N ATOM 65 CA GLN A 5 -1.989 -31.547 -4.151 1.00 0.00 C ATOM 66 C GLN A 5 -2.951 -30.988 -3.110 1.00 0.00 C ATOM 67 O GLN A 5 -3.471 -29.883 -3.266 1.00 0.00 O ATOM 68 CB GLN A 5 -0.968 -30.471 -4.531 1.00 0.00 C ATOM 69 CG GLN A 5 0.412 -31.026 -4.851 1.00 0.00 C ATOM 70 CD GLN A 5 1.529 -30.152 -4.316 1.00 0.00 C ATOM 71 OE1 GLN A 5 2.435 -29.762 -5.052 1.00 0.00 O ATOM 72 NE2 GLN A 5 1.472 -29.842 -3.025 1.00 0.00 N ATOM 0 H GLN A 5 -3.706 -31.786 -5.328 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.467 -32.404 -3.725 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.338 -29.920 -5.396 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.882 -29.758 -3.711 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.504 -32.027 -4.429 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.518 -31.125 -5.931 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.703 -30.187 -2.451 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.198 -29.259 -2.608 1.00 0.00 H new ATOM 81 N GLU A 6 -3.179 -31.750 -2.044 1.00 0.00 N ATOM 82 CA GLU A 6 -4.074 -31.315 -0.975 1.00 0.00 C ATOM 83 C GLU A 6 -3.737 -29.889 -0.553 1.00 0.00 C ATOM 84 O GLU A 6 -4.621 -29.039 -0.431 1.00 0.00 O ATOM 85 CB GLU A 6 -3.966 -32.258 0.225 1.00 0.00 C ATOM 86 CG GLU A 6 -5.298 -32.527 0.908 1.00 0.00 C ATOM 87 CD GLU A 6 -5.463 -31.739 2.192 1.00 0.00 C ATOM 88 OE1 GLU A 6 -5.420 -30.492 2.134 1.00 0.00 O ATOM 89 OE2 GLU A 6 -5.639 -32.369 3.257 1.00 0.00 O ATOM 0 H GLU A 6 -2.759 -32.668 -1.897 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.098 -31.339 -1.348 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.538 -33.205 -0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.274 -31.831 0.951 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.110 -32.276 0.225 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.382 -33.592 1.126 1.00 0.00 H new ATOM 96 N SER A 7 -2.449 -29.633 -0.350 1.00 0.00 N ATOM 97 CA SER A 7 -1.981 -28.310 0.036 1.00 0.00 C ATOM 98 C SER A 7 -2.183 -27.321 -1.113 1.00 0.00 C ATOM 99 O SER A 7 -3.065 -27.516 -1.949 1.00 0.00 O ATOM 100 CB SER A 7 -0.504 -28.374 0.439 1.00 0.00 C ATOM 101 OG SER A 7 -0.098 -27.176 1.077 1.00 0.00 O ATOM 0 H SER A 7 -1.709 -30.328 -0.447 1.00 0.00 H new ATOM 0 HA SER A 7 -2.561 -27.965 0.892 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.343 -29.219 1.108 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.110 -28.545 -0.445 1.00 0.00 H new ATOM 0 HG SER A 7 0.848 -27.242 1.326 1.00 0.00 H new ATOM 107 N LEU A 8 -1.359 -26.265 -1.147 1.00 0.00 N ATOM 108 CA LEU A 8 -1.418 -25.236 -2.178 1.00 0.00 C ATOM 109 C LEU A 8 -2.321 -24.084 -1.760 1.00 0.00 C ATOM 110 O LEU A 8 -2.205 -22.974 -2.281 1.00 0.00 O ATOM 111 CB LEU A 8 -1.886 -25.804 -3.508 1.00 0.00 C ATOM 112 CG LEU A 8 -1.142 -27.050 -3.992 1.00 0.00 C ATOM 113 CD1 LEU A 8 -1.566 -27.405 -5.407 1.00 0.00 C ATOM 114 CD2 LEU A 8 0.363 -26.834 -3.922 1.00 0.00 C ATOM 0 H LEU A 8 -0.630 -26.105 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.404 -24.856 -2.304 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.946 -26.044 -3.428 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.792 -25.028 -4.268 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.399 -27.882 -3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.027 -28.294 -5.736 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.638 -27.602 -5.427 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.337 -26.574 -6.075 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.876 -27.731 -4.270 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.639 -25.990 -4.554 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.653 -26.627 -2.892 1.00 0.00 H new ATOM 126 N SER A 9 -3.218 -24.347 -0.815 1.00 0.00 N ATOM 127 CA SER A 9 -4.131 -23.318 -0.332 1.00 0.00 C ATOM 128 C SER A 9 -3.339 -22.126 0.187 1.00 0.00 C ATOM 129 O SER A 9 -3.766 -20.977 0.063 1.00 0.00 O ATOM 130 CB SER A 9 -5.029 -23.876 0.775 1.00 0.00 C ATOM 131 OG SER A 9 -4.319 -24.783 1.600 1.00 0.00 O ATOM 0 H SER A 9 -3.332 -25.258 -0.371 1.00 0.00 H new ATOM 0 HA SER A 9 -4.763 -22.994 -1.159 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.417 -23.057 1.380 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.888 -24.379 0.331 1.00 0.00 H new ATOM 0 HG SER A 9 -4.914 -25.124 2.300 1.00 0.00 H new ATOM 137 N GLY A 10 -2.168 -22.412 0.746 1.00 0.00 N ATOM 138 CA GLY A 10 -1.314 -21.360 1.253 1.00 0.00 C ATOM 139 C GLY A 10 -0.625 -20.606 0.132 1.00 0.00 C ATOM 140 O GLY A 10 -0.208 -19.462 0.308 1.00 0.00 O ATOM 0 H GLY A 10 -1.797 -23.356 0.856 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.907 -20.665 1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.564 -21.789 1.917 1.00 0.00 H new ATOM 144 N ILE A 11 -0.514 -21.249 -1.032 1.00 0.00 N ATOM 145 CA ILE A 11 0.118 -20.627 -2.187 1.00 0.00 C ATOM 146 C ILE A 11 -0.829 -19.633 -2.845 1.00 0.00 C ATOM 147 O ILE A 11 -0.476 -18.476 -3.070 1.00 0.00 O ATOM 148 CB ILE A 11 0.547 -21.678 -3.228 1.00 0.00 C ATOM 149 CG1 ILE A 11 1.345 -22.799 -2.558 1.00 0.00 C ATOM 150 CG2 ILE A 11 1.365 -21.026 -4.333 1.00 0.00 C ATOM 151 CD1 ILE A 11 1.636 -23.965 -3.477 1.00 0.00 C ATOM 0 H ILE A 11 -0.854 -22.197 -1.195 1.00 0.00 H new ATOM 0 HA ILE A 11 1.005 -20.106 -1.828 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.349 -22.112 -3.673 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.287 -22.393 -2.189 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.792 -23.159 -1.691 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.661 -21.782 -5.061 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.765 -20.261 -4.827 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.256 -20.567 -3.904 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.204 -24.722 -2.936 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.698 -24.396 -3.826 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.216 -23.618 -4.332 1.00 0.00 H new ATOM 163 N THR A 12 -2.041 -20.092 -3.144 1.00 0.00 N ATOM 164 CA THR A 12 -3.047 -19.243 -3.768 1.00 0.00 C ATOM 165 C THR A 12 -3.430 -18.099 -2.837 1.00 0.00 C ATOM 166 O THR A 12 -3.421 -16.933 -3.232 1.00 0.00 O ATOM 167 CB THR A 12 -4.287 -20.062 -4.127 1.00 0.00 C ATOM 168 OG1 THR A 12 -3.944 -21.143 -4.976 1.00 0.00 O ATOM 169 CG2 THR A 12 -5.359 -19.252 -4.822 1.00 0.00 C ATOM 0 H THR A 12 -2.349 -21.048 -2.964 1.00 0.00 H new ATOM 0 HA THR A 12 -2.625 -18.825 -4.682 1.00 0.00 H new ATOM 0 HB THR A 12 -4.685 -20.418 -3.176 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.750 -21.657 -5.194 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.210 -19.894 -5.048 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.680 -18.439 -4.171 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.960 -18.839 -5.748 1.00 0.00 H new ATOM 177 N GLU A 13 -3.762 -18.440 -1.595 1.00 0.00 N ATOM 178 CA GLU A 13 -4.143 -17.441 -0.605 1.00 0.00 C ATOM 179 C GLU A 13 -2.929 -16.630 -0.158 1.00 0.00 C ATOM 180 O GLU A 13 -3.059 -15.481 0.263 1.00 0.00 O ATOM 181 CB GLU A 13 -4.795 -18.114 0.604 1.00 0.00 C ATOM 182 CG GLU A 13 -5.941 -19.043 0.239 1.00 0.00 C ATOM 183 CD GLU A 13 -6.388 -19.906 1.403 1.00 0.00 C ATOM 184 OE1 GLU A 13 -5.526 -20.575 2.012 1.00 0.00 O ATOM 185 OE2 GLU A 13 -7.600 -19.913 1.706 1.00 0.00 O ATOM 0 H GLU A 13 -3.774 -19.400 -1.252 1.00 0.00 H new ATOM 0 HA GLU A 13 -4.862 -16.763 -1.065 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.038 -18.680 1.146 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -5.164 -17.345 1.282 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.785 -18.451 -0.114 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.634 -19.685 -0.587 1.00 0.00 H new ATOM 192 N GLY A 14 -1.750 -17.237 -0.257 1.00 0.00 N ATOM 193 CA GLY A 14 -0.529 -16.558 0.136 1.00 0.00 C ATOM 194 C GLY A 14 -0.152 -15.449 -0.825 1.00 0.00 C ATOM 195 O GLY A 14 -0.059 -14.285 -0.435 1.00 0.00 O ATOM 0 H GLY A 14 -1.619 -18.188 -0.603 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.653 -16.142 1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.285 -17.281 0.190 1.00 0.00 H new ATOM 199 N GLU A 15 0.061 -15.810 -2.086 1.00 0.00 N ATOM 200 CA GLU A 15 0.424 -14.835 -3.106 1.00 0.00 C ATOM 201 C GLU A 15 -0.700 -13.825 -3.298 1.00 0.00 C ATOM 202 O GLU A 15 -0.458 -12.625 -3.423 1.00 0.00 O ATOM 203 CB GLU A 15 0.732 -15.536 -4.432 1.00 0.00 C ATOM 204 CG GLU A 15 -0.466 -16.252 -5.036 1.00 0.00 C ATOM 205 CD GLU A 15 -1.327 -15.335 -5.882 1.00 0.00 C ATOM 206 OE1 GLU A 15 -0.760 -14.500 -6.618 1.00 0.00 O ATOM 207 OE2 GLU A 15 -2.569 -15.454 -5.811 1.00 0.00 O ATOM 0 H GLU A 15 -0.012 -16.769 -2.425 1.00 0.00 H new ATOM 0 HA GLU A 15 1.318 -14.307 -2.774 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.102 -14.799 -5.145 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.534 -16.257 -4.274 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.117 -17.084 -5.648 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.072 -16.677 -4.236 1.00 0.00 H new ATOM 214 N ALA A 16 -1.934 -14.321 -3.307 1.00 0.00 N ATOM 215 CA ALA A 16 -3.101 -13.465 -3.470 1.00 0.00 C ATOM 216 C ALA A 16 -3.166 -12.427 -2.356 1.00 0.00 C ATOM 217 O ALA A 16 -3.547 -11.279 -2.580 1.00 0.00 O ATOM 218 CB ALA A 16 -4.369 -14.305 -3.489 1.00 0.00 C ATOM 0 H ALA A 16 -2.150 -15.312 -3.203 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.015 -12.939 -4.421 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.235 -13.654 -3.611 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.325 -15.011 -4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.457 -14.853 -2.551 1.00 0.00 H new ATOM 224 N LYS A 17 -2.784 -12.845 -1.153 1.00 0.00 N ATOM 225 CA LYS A 17 -2.791 -11.959 0.005 1.00 0.00 C ATOM 226 C LYS A 17 -1.717 -10.884 -0.126 1.00 0.00 C ATOM 227 O LYS A 17 -1.989 -9.696 0.041 1.00 0.00 O ATOM 228 CB LYS A 17 -2.567 -12.766 1.286 1.00 0.00 C ATOM 229 CG LYS A 17 -2.605 -11.923 2.551 1.00 0.00 C ATOM 230 CD LYS A 17 -1.666 -12.472 3.614 1.00 0.00 C ATOM 231 CE LYS A 17 -0.937 -11.356 4.344 1.00 0.00 C ATOM 232 NZ LYS A 17 0.433 -11.139 3.800 1.00 0.00 N ATOM 0 H LYS A 17 -2.465 -13.794 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.764 -11.470 0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.329 -13.543 1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.602 -13.270 1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.327 -10.896 2.314 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.622 -11.896 2.941 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.233 -13.067 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.940 -13.139 3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.511 -10.433 4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.872 -11.598 5.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.897 -10.370 4.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.989 -12.012 3.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.371 -10.883 2.794 1.00 0.00 H new ATOM 246 N GLU A 18 -0.494 -11.312 -0.427 1.00 0.00 N ATOM 247 CA GLU A 18 0.622 -10.386 -0.582 1.00 0.00 C ATOM 248 C GLU A 18 0.337 -9.368 -1.682 1.00 0.00 C ATOM 249 O GLU A 18 0.341 -8.165 -1.440 1.00 0.00 O ATOM 250 CB GLU A 18 1.908 -11.152 -0.900 1.00 0.00 C ATOM 251 CG GLU A 18 3.172 -10.335 -0.688 1.00 0.00 C ATOM 252 CD GLU A 18 4.183 -10.524 -1.801 1.00 0.00 C ATOM 253 OE1 GLU A 18 4.626 -11.672 -2.012 1.00 0.00 O ATOM 254 OE2 GLU A 18 4.532 -9.523 -2.461 1.00 0.00 O ATOM 0 H GLU A 18 -0.252 -12.293 -0.568 1.00 0.00 H new ATOM 0 HA GLU A 18 0.750 -9.850 0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.953 -12.044 -0.275 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.873 -11.489 -1.936 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.910 -9.279 -0.616 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.627 -10.616 0.262 1.00 0.00 H new ATOM 261 N PHE A 19 0.090 -9.864 -2.889 1.00 0.00 N ATOM 262 CA PHE A 19 -0.197 -9.004 -4.032 1.00 0.00 C ATOM 263 C PHE A 19 -1.402 -8.107 -3.758 1.00 0.00 C ATOM 264 O PHE A 19 -1.517 -7.019 -4.322 1.00 0.00 O ATOM 265 CB PHE A 19 -0.454 -9.852 -5.279 1.00 0.00 C ATOM 266 CG PHE A 19 0.795 -10.438 -5.872 1.00 0.00 C ATOM 267 CD1 PHE A 19 1.873 -9.629 -6.195 1.00 0.00 C ATOM 268 CD2 PHE A 19 0.892 -11.801 -6.110 1.00 0.00 C ATOM 269 CE1 PHE A 19 3.023 -10.166 -6.741 1.00 0.00 C ATOM 270 CE2 PHE A 19 2.040 -12.343 -6.655 1.00 0.00 C ATOM 271 CZ PHE A 19 3.106 -11.525 -6.971 1.00 0.00 C ATOM 0 H PHE A 19 0.083 -10.861 -3.102 1.00 0.00 H new ATOM 0 HA PHE A 19 0.672 -8.368 -4.201 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.140 -10.660 -5.024 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.950 -9.238 -6.031 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.813 -8.565 -6.018 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.061 -12.446 -5.867 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.856 -9.524 -6.987 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.103 -13.406 -6.834 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.004 -11.947 -7.398 1.00 0.00 H new ATOM 281 N HIS A 20 -2.296 -8.568 -2.890 1.00 0.00 N ATOM 282 CA HIS A 20 -3.490 -7.802 -2.547 1.00 0.00 C ATOM 283 C HIS A 20 -3.140 -6.622 -1.643 1.00 0.00 C ATOM 284 O HIS A 20 -3.410 -5.469 -1.979 1.00 0.00 O ATOM 285 CB HIS A 20 -4.516 -8.700 -1.853 1.00 0.00 C ATOM 286 CG HIS A 20 -5.487 -9.339 -2.797 1.00 0.00 C ATOM 287 ND1 HIS A 20 -6.771 -9.686 -2.435 1.00 0.00 N ATOM 288 CD2 HIS A 20 -5.357 -9.694 -4.098 1.00 0.00 C ATOM 289 CE1 HIS A 20 -7.389 -10.227 -3.470 1.00 0.00 C ATOM 290 NE2 HIS A 20 -6.552 -10.243 -4.491 1.00 0.00 N ATOM 0 H HIS A 20 -2.218 -9.466 -2.412 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.919 -7.415 -3.471 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.990 -9.480 -1.302 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.068 -8.110 -1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -4.477 -9.568 -4.712 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -8.405 -10.593 -3.479 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.760 -10.605 -5.422 1.00 0.00 H new ATOM 299 N LYS A 21 -2.545 -6.921 -0.493 1.00 0.00 N ATOM 300 CA LYS A 21 -2.165 -5.889 0.465 1.00 0.00 C ATOM 301 C LYS A 21 -1.150 -4.920 -0.134 1.00 0.00 C ATOM 302 O LYS A 21 -1.262 -3.706 0.037 1.00 0.00 O ATOM 303 CB LYS A 21 -1.587 -6.530 1.729 1.00 0.00 C ATOM 304 CG LYS A 21 -1.198 -5.523 2.800 1.00 0.00 C ATOM 305 CD LYS A 21 0.047 -5.964 3.552 1.00 0.00 C ATOM 306 CE LYS A 21 0.965 -4.788 3.847 1.00 0.00 C ATOM 307 NZ LYS A 21 2.035 -4.647 2.821 1.00 0.00 N ATOM 0 H LYS A 21 -2.315 -7.871 -0.201 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.062 -5.326 0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.320 -7.223 2.143 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.710 -7.118 1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.021 -4.551 2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.023 -5.399 3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.242 -6.445 4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.584 -6.708 2.964 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.378 -3.871 3.887 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.419 -4.919 4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.639 -3.834 3.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.612 -5.512 2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.603 -4.496 1.887 1.00 0.00 H new ATOM 321 N ILE A 22 -0.155 -5.461 -0.829 1.00 0.00 N ATOM 322 CA ILE A 22 0.880 -4.645 -1.442 1.00 0.00 C ATOM 323 C ILE A 22 0.310 -3.760 -2.548 1.00 0.00 C ATOM 324 O ILE A 22 0.657 -2.580 -2.656 1.00 0.00 O ATOM 325 CB ILE A 22 2.020 -5.521 -2.010 1.00 0.00 C ATOM 326 CG1 ILE A 22 1.592 -6.207 -3.311 1.00 0.00 C ATOM 327 CG2 ILE A 22 2.463 -6.552 -0.980 1.00 0.00 C ATOM 328 CD1 ILE A 22 2.673 -7.080 -3.912 1.00 0.00 C ATOM 0 H ILE A 22 -0.046 -6.464 -0.981 1.00 0.00 H new ATOM 0 HA ILE A 22 1.286 -4.004 -0.659 1.00 0.00 H new ATOM 0 HB ILE A 22 2.865 -4.871 -2.236 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.708 -6.816 -3.119 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.304 -5.447 -4.037 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.266 -7.160 -1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.820 -6.042 -0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.620 -7.192 -0.720 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.304 -7.535 -4.831 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.550 -6.472 -4.135 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.945 -7.862 -3.203 1.00 0.00 H new ATOM 340 N PHE A 23 -0.575 -4.330 -3.363 1.00 0.00 N ATOM 341 CA PHE A 23 -1.193 -3.586 -4.451 1.00 0.00 C ATOM 342 C PHE A 23 -1.973 -2.407 -3.895 1.00 0.00 C ATOM 343 O PHE A 23 -1.653 -1.251 -4.169 1.00 0.00 O ATOM 344 CB PHE A 23 -2.118 -4.496 -5.265 1.00 0.00 C ATOM 345 CG PHE A 23 -2.854 -3.780 -6.363 1.00 0.00 C ATOM 346 CD1 PHE A 23 -2.170 -3.273 -7.457 1.00 0.00 C ATOM 347 CD2 PHE A 23 -4.228 -3.612 -6.300 1.00 0.00 C ATOM 348 CE1 PHE A 23 -2.844 -2.614 -8.468 1.00 0.00 C ATOM 349 CE2 PHE A 23 -4.907 -2.953 -7.307 1.00 0.00 C ATOM 350 CZ PHE A 23 -4.214 -2.454 -8.392 1.00 0.00 C ATOM 0 H PHE A 23 -0.877 -5.301 -3.289 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.409 -3.213 -5.110 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.529 -5.303 -5.700 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.843 -4.957 -4.594 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.099 -3.394 -7.520 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.775 -4.001 -5.454 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.300 -2.225 -9.316 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.978 -2.828 -7.245 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.743 -1.939 -9.181 1.00 0.00 H new ATOM 360 N THR A 24 -2.991 -2.709 -3.099 1.00 0.00 N ATOM 361 CA THR A 24 -3.808 -1.677 -2.489 1.00 0.00 C ATOM 362 C THR A 24 -2.950 -0.730 -1.672 1.00 0.00 C ATOM 363 O THR A 24 -3.167 0.476 -1.676 1.00 0.00 O ATOM 364 CB THR A 24 -4.882 -2.302 -1.608 1.00 0.00 C ATOM 365 OG1 THR A 24 -4.376 -3.435 -0.919 1.00 0.00 O ATOM 366 CG2 THR A 24 -6.094 -2.736 -2.392 1.00 0.00 C ATOM 0 H THR A 24 -3.268 -3.662 -2.863 1.00 0.00 H new ATOM 0 HA THR A 24 -4.292 -1.109 -3.284 1.00 0.00 H new ATOM 0 HB THR A 24 -5.178 -1.525 -0.903 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.488 -4.233 -1.476 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.827 -3.174 -1.715 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.532 -1.872 -2.892 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.800 -3.476 -3.137 1.00 0.00 H new ATOM 374 N SER A 25 -1.960 -1.282 -0.979 1.00 0.00 N ATOM 375 CA SER A 25 -1.062 -0.471 -0.168 1.00 0.00 C ATOM 376 C SER A 25 -0.538 0.706 -0.981 1.00 0.00 C ATOM 377 O SER A 25 -0.823 1.861 -0.674 1.00 0.00 O ATOM 378 CB SER A 25 0.106 -1.316 0.343 1.00 0.00 C ATOM 379 OG SER A 25 -0.210 -1.930 1.580 1.00 0.00 O ATOM 0 H SER A 25 -1.760 -2.282 -0.963 1.00 0.00 H new ATOM 0 HA SER A 25 -1.618 -0.090 0.688 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.355 -2.081 -0.393 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.989 -0.688 0.461 1.00 0.00 H new ATOM 0 HG SER A 25 -0.850 -2.657 1.430 1.00 0.00 H new ATOM 385 N SER A 26 0.218 0.399 -2.029 1.00 0.00 N ATOM 386 CA SER A 26 0.777 1.426 -2.901 1.00 0.00 C ATOM 387 C SER A 26 -0.319 2.317 -3.489 1.00 0.00 C ATOM 388 O SER A 26 -0.116 3.512 -3.684 1.00 0.00 O ATOM 389 CB SER A 26 1.581 0.780 -4.030 1.00 0.00 C ATOM 390 OG SER A 26 0.728 0.289 -5.049 1.00 0.00 O ATOM 0 H SER A 26 0.459 -0.556 -2.296 1.00 0.00 H new ATOM 0 HA SER A 26 1.436 2.051 -2.298 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.273 1.509 -4.451 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.183 -0.036 -3.631 1.00 0.00 H new ATOM 0 HG SER A 26 -0.018 -0.201 -4.644 1.00 0.00 H new ATOM 396 N ILE A 27 -1.475 1.727 -3.780 1.00 0.00 N ATOM 397 CA ILE A 27 -2.592 2.471 -4.358 1.00 0.00 C ATOM 398 C ILE A 27 -3.134 3.531 -3.394 1.00 0.00 C ATOM 399 O ILE A 27 -3.049 4.729 -3.665 1.00 0.00 O ATOM 400 CB ILE A 27 -3.739 1.524 -4.775 1.00 0.00 C ATOM 401 CG1 ILE A 27 -3.285 0.618 -5.924 1.00 0.00 C ATOM 402 CG2 ILE A 27 -4.980 2.313 -5.177 1.00 0.00 C ATOM 403 CD1 ILE A 27 -3.115 1.345 -7.241 1.00 0.00 C ATOM 0 H ILE A 27 -1.664 0.737 -3.625 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.203 2.975 -5.243 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.998 0.903 -3.918 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.339 0.149 -5.653 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.013 -0.183 -6.053 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.772 1.623 -5.466 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.315 2.918 -4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.741 2.964 -6.018 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.792 0.640 -8.007 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.065 1.791 -7.536 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.365 2.128 -7.130 1.00 0.00 H new ATOM 415 N LEU A 28 -3.712 3.082 -2.283 1.00 0.00 N ATOM 416 CA LEU A 28 -4.291 3.993 -1.298 1.00 0.00 C ATOM 417 C LEU A 28 -3.254 4.970 -0.749 1.00 0.00 C ATOM 418 O LEU A 28 -3.550 6.145 -0.551 1.00 0.00 O ATOM 419 CB LEU A 28 -4.916 3.200 -0.150 1.00 0.00 C ATOM 420 CG LEU A 28 -4.005 2.141 0.474 1.00 0.00 C ATOM 421 CD1 LEU A 28 -3.564 2.568 1.865 1.00 0.00 C ATOM 422 CD2 LEU A 28 -4.709 0.793 0.524 1.00 0.00 C ATOM 0 H LEU A 28 -3.792 2.094 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.062 4.574 -1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.224 3.898 0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.819 2.711 -0.515 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.117 2.040 -0.150 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.917 1.802 2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.019 3.510 1.801 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.440 2.699 2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.046 0.052 0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.615 0.878 1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.971 0.482 -0.487 1.00 0.00 H new ATOM 434 N VAL A 29 -2.044 4.486 -0.505 1.00 0.00 N ATOM 435 CA VAL A 29 -0.980 5.329 0.018 1.00 0.00 C ATOM 436 C VAL A 29 -0.546 6.355 -1.023 1.00 0.00 C ATOM 437 O VAL A 29 -0.300 7.516 -0.699 1.00 0.00 O ATOM 438 CB VAL A 29 0.237 4.492 0.462 1.00 0.00 C ATOM 439 CG1 VAL A 29 -0.187 3.409 1.442 1.00 0.00 C ATOM 440 CG2 VAL A 29 0.955 3.887 -0.735 1.00 0.00 C ATOM 0 H VAL A 29 -1.776 3.514 -0.661 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.376 5.849 0.891 1.00 0.00 H new ATOM 0 HB VAL A 29 0.937 5.158 0.967 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.685 2.829 1.743 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.638 3.870 2.321 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.913 2.751 0.965 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.808 3.303 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.269 3.240 -1.282 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.303 4.684 -1.392 1.00 0.00 H new ATOM 450 N PHE A 30 -0.470 5.922 -2.279 1.00 0.00 N ATOM 451 CA PHE A 30 -0.085 6.810 -3.369 1.00 0.00 C ATOM 452 C PHE A 30 -1.083 7.953 -3.481 1.00 0.00 C ATOM 453 O PHE A 30 -0.780 9.094 -3.133 1.00 0.00 O ATOM 454 CB PHE A 30 -0.022 6.035 -4.688 1.00 0.00 C ATOM 455 CG PHE A 30 0.316 6.893 -5.874 1.00 0.00 C ATOM 456 CD1 PHE A 30 1.355 7.808 -5.810 1.00 0.00 C ATOM 457 CD2 PHE A 30 -0.404 6.784 -7.053 1.00 0.00 C ATOM 458 CE1 PHE A 30 1.669 8.599 -6.898 1.00 0.00 C ATOM 459 CE2 PHE A 30 -0.095 7.574 -8.145 1.00 0.00 C ATOM 460 CZ PHE A 30 0.943 8.481 -8.068 1.00 0.00 C ATOM 0 H PHE A 30 -0.670 4.964 -2.565 1.00 0.00 H new ATOM 0 HA PHE A 30 0.903 7.219 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.722 5.243 -4.599 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.983 5.552 -4.862 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.926 7.904 -4.898 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.215 6.074 -7.120 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.481 9.309 -6.834 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.665 7.482 -9.057 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.187 9.097 -8.921 1.00 0.00 H new ATOM 470 N PHE A 31 -2.284 7.631 -3.950 1.00 0.00 N ATOM 471 CA PHE A 31 -3.341 8.621 -4.088 1.00 0.00 C ATOM 472 C PHE A 31 -3.670 9.225 -2.730 1.00 0.00 C ATOM 473 O PHE A 31 -4.049 10.388 -2.632 1.00 0.00 O ATOM 474 CB PHE A 31 -4.592 7.978 -4.684 1.00 0.00 C ATOM 475 CG PHE A 31 -4.738 8.198 -6.163 1.00 0.00 C ATOM 476 CD1 PHE A 31 -3.660 8.017 -7.013 1.00 0.00 C ATOM 477 CD2 PHE A 31 -5.955 8.587 -6.701 1.00 0.00 C ATOM 478 CE1 PHE A 31 -3.791 8.219 -8.374 1.00 0.00 C ATOM 479 CE2 PHE A 31 -6.093 8.790 -8.061 1.00 0.00 C ATOM 480 CZ PHE A 31 -5.009 8.607 -8.898 1.00 0.00 C ATOM 0 H PHE A 31 -2.548 6.690 -4.241 1.00 0.00 H new ATOM 0 HA PHE A 31 -2.996 9.410 -4.756 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.569 6.906 -4.486 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -5.471 8.377 -4.178 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.706 7.714 -6.608 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.804 8.733 -6.050 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.943 8.074 -9.027 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.047 9.091 -8.469 1.00 0.00 H new ATOM 0 HZ PHE A 31 -5.114 8.767 -9.961 1.00 0.00 H new ATOM 490 N GLY A 32 -3.515 8.418 -1.684 1.00 0.00 N ATOM 491 CA GLY A 32 -3.791 8.882 -0.338 1.00 0.00 C ATOM 492 C GLY A 32 -2.974 10.109 0.015 1.00 0.00 C ATOM 493 O GLY A 32 -3.519 11.141 0.424 1.00 0.00 O ATOM 0 H GLY A 32 -3.202 7.449 -1.746 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.852 9.113 -0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.574 8.084 0.373 1.00 0.00 H new ATOM 497 N VAL A 33 -1.663 9.997 -0.162 1.00 0.00 N ATOM 498 CA VAL A 33 -0.756 11.067 0.117 1.00 0.00 C ATOM 499 C VAL A 33 -0.946 12.183 -0.902 1.00 0.00 C ATOM 500 O VAL A 33 -1.310 13.296 -0.556 1.00 0.00 O ATOM 501 CB VAL A 33 0.677 10.500 0.087 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.597 11.294 -0.808 1.00 0.00 C ATOM 503 CG2 VAL A 33 1.222 10.401 1.489 1.00 0.00 C ATOM 0 H VAL A 33 -1.212 9.149 -0.506 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.946 11.494 1.102 1.00 0.00 H new ATOM 0 HB VAL A 33 0.627 9.500 -0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.593 10.851 -0.791 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.212 11.283 -1.828 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.652 12.323 -0.452 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.235 9.999 1.458 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.238 11.391 1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.588 9.740 2.080 1.00 0.00 H new ATOM 513 N ALA A 34 -0.722 11.865 -2.165 1.00 0.00 N ATOM 514 CA ALA A 34 -0.887 12.837 -3.238 1.00 0.00 C ATOM 515 C ALA A 34 -2.185 13.619 -3.055 1.00 0.00 C ATOM 516 O ALA A 34 -2.243 14.820 -3.320 1.00 0.00 O ATOM 517 CB ALA A 34 -0.877 12.132 -4.587 1.00 0.00 C ATOM 0 H ALA A 34 -0.425 10.940 -2.476 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.055 13.541 -3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.001 12.867 -5.382 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.072 11.611 -4.718 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.695 11.412 -4.627 1.00 0.00 H new ATOM 523 N ALA A 35 -3.218 12.930 -2.577 1.00 0.00 N ATOM 524 CA ALA A 35 -4.509 13.559 -2.333 1.00 0.00 C ATOM 525 C ALA A 35 -4.404 14.599 -1.225 1.00 0.00 C ATOM 526 O ALA A 35 -4.355 15.799 -1.493 1.00 0.00 O ATOM 527 CB ALA A 35 -5.554 12.512 -1.981 1.00 0.00 C ATOM 0 H ALA A 35 -3.184 11.936 -2.352 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.819 14.065 -3.248 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.512 13.000 -1.802 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.655 11.807 -2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.245 11.978 -1.082 1.00 0.00 H new ATOM 533 N PHE A 36 -4.366 14.133 0.023 1.00 0.00 N ATOM 534 CA PHE A 36 -4.266 15.037 1.170 1.00 0.00 C ATOM 535 C PHE A 36 -3.006 15.895 1.074 1.00 0.00 C ATOM 536 O PHE A 36 -3.062 17.122 1.165 1.00 0.00 O ATOM 537 CB PHE A 36 -4.257 14.238 2.475 1.00 0.00 C ATOM 538 CG PHE A 36 -5.606 14.146 3.129 1.00 0.00 C ATOM 539 CD1 PHE A 36 -6.621 13.400 2.552 1.00 0.00 C ATOM 540 CD2 PHE A 36 -5.859 14.805 4.322 1.00 0.00 C ATOM 541 CE1 PHE A 36 -7.863 13.314 3.151 1.00 0.00 C ATOM 542 CE2 PHE A 36 -7.100 14.723 4.925 1.00 0.00 C ATOM 543 CZ PHE A 36 -8.103 13.975 4.339 1.00 0.00 C ATOM 0 H PHE A 36 -4.403 13.143 0.265 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.135 15.695 1.163 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.890 13.232 2.273 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.556 14.700 3.170 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.439 12.880 1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.078 15.389 4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.646 12.730 2.690 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.285 15.243 5.853 1.00 0.00 H new ATOM 0 HZ PHE A 36 -9.073 13.908 4.809 1.00 0.00 H new ATOM 553 N ALA A 37 -1.872 15.228 0.888 1.00 0.00 N ATOM 554 CA ALA A 37 -0.579 15.898 0.774 1.00 0.00 C ATOM 555 C ALA A 37 -0.653 17.103 -0.161 1.00 0.00 C ATOM 556 O ALA A 37 -0.395 18.233 0.255 1.00 0.00 O ATOM 557 CB ALA A 37 0.474 14.913 0.279 1.00 0.00 C ATOM 0 H ALA A 37 -1.822 14.212 0.812 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.299 16.261 1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.436 15.419 0.196 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.559 14.086 0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.181 14.528 -0.698 1.00 0.00 H new ATOM 563 N HIS A 38 -1.007 16.862 -1.420 1.00 0.00 N ATOM 564 CA HIS A 38 -1.108 17.944 -2.394 1.00 0.00 C ATOM 565 C HIS A 38 -2.302 18.846 -2.092 1.00 0.00 C ATOM 566 O HIS A 38 -2.365 19.981 -2.562 1.00 0.00 O ATOM 567 CB HIS A 38 -1.225 17.382 -3.813 1.00 0.00 C ATOM 568 CG HIS A 38 -0.175 16.367 -4.143 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.982 16.215 -3.408 1.00 0.00 N ATOM 570 CD2 HIS A 38 -0.111 15.449 -5.136 1.00 0.00 C ATOM 571 CE1 HIS A 38 1.712 15.248 -3.934 1.00 0.00 C ATOM 572 NE2 HIS A 38 1.071 14.767 -4.984 1.00 0.00 N ATOM 0 H HIS A 38 -1.227 15.936 -1.787 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.198 18.541 -2.323 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.209 16.928 -3.935 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.162 18.203 -4.527 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -0.852 15.284 -5.905 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.670 14.909 -3.568 1.00 0.00 H new ATOM 0 HE2 HIS A 38 1.401 14.011 -5.585 1.00 0.00 H new ATOM 581 N LEU A 39 -3.244 18.342 -1.300 1.00 0.00 N ATOM 582 CA LEU A 39 -4.425 19.116 -0.938 1.00 0.00 C ATOM 583 C LEU A 39 -4.043 20.290 -0.041 1.00 0.00 C ATOM 584 O LEU A 39 -4.720 21.319 -0.028 1.00 0.00 O ATOM 585 CB LEU A 39 -5.454 18.229 -0.233 1.00 0.00 C ATOM 586 CG LEU A 39 -6.736 17.969 -1.025 1.00 0.00 C ATOM 587 CD1 LEU A 39 -6.416 17.352 -2.378 1.00 0.00 C ATOM 588 CD2 LEU A 39 -7.674 17.067 -0.236 1.00 0.00 C ATOM 0 H LEU A 39 -3.212 17.405 -0.899 1.00 0.00 H new ATOM 0 HA LEU A 39 -4.869 19.506 -1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.988 17.271 -0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.720 18.692 0.717 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.234 18.924 -1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.342 17.175 -2.925 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.782 18.032 -2.947 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.894 16.406 -2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.582 16.892 -0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.181 16.115 -0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.932 17.547 0.708 1.00 0.00 H new ATOM 600 N LEU A 40 -2.956 20.131 0.709 1.00 0.00 N ATOM 601 CA LEU A 40 -2.489 21.184 1.606 1.00 0.00 C ATOM 602 C LEU A 40 -1.224 21.846 1.062 1.00 0.00 C ATOM 603 O LEU A 40 -1.180 23.061 0.877 1.00 0.00 O ATOM 604 CB LEU A 40 -2.225 20.634 3.018 1.00 0.00 C ATOM 605 CG LEU A 40 -2.432 19.127 3.195 1.00 0.00 C ATOM 606 CD1 LEU A 40 -1.794 18.652 4.491 1.00 0.00 C ATOM 607 CD2 LEU A 40 -3.915 18.786 3.174 1.00 0.00 C ATOM 0 H LEU A 40 -2.384 19.287 0.714 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.278 21.933 1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.199 20.876 3.296 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.877 21.156 3.719 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.950 18.612 2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.950 17.579 4.602 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.725 18.863 4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.249 19.173 5.333 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.043 17.711 3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.420 19.310 3.985 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.345 19.092 2.221 1.00 0.00 H new ATOM 619 N VAL A 41 -0.197 21.039 0.813 1.00 0.00 N ATOM 620 CA VAL A 41 1.068 21.551 0.296 1.00 0.00 C ATOM 621 C VAL A 41 0.939 22.036 -1.150 1.00 0.00 C ATOM 622 O VAL A 41 1.856 22.658 -1.684 1.00 0.00 O ATOM 623 CB VAL A 41 2.184 20.489 0.378 1.00 0.00 C ATOM 624 CG1 VAL A 41 2.317 19.965 1.800 1.00 0.00 C ATOM 625 CG2 VAL A 41 1.923 19.348 -0.597 1.00 0.00 C ATOM 0 H VAL A 41 -0.216 20.030 0.960 1.00 0.00 H new ATOM 0 HA VAL A 41 1.335 22.399 0.927 1.00 0.00 H new ATOM 0 HB VAL A 41 3.125 20.961 0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.109 19.217 1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.563 20.789 2.470 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.375 19.513 2.111 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.724 18.613 -0.520 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.971 18.874 -0.356 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.887 19.739 -1.614 1.00 0.00 H new ATOM 635 N TRP A 42 -0.197 21.747 -1.782 1.00 0.00 N ATOM 636 CA TRP A 42 -0.423 22.160 -3.165 1.00 0.00 C ATOM 637 C TRP A 42 0.737 21.730 -4.061 1.00 0.00 C ATOM 638 O TRP A 42 1.456 22.565 -4.605 1.00 0.00 O ATOM 639 CB TRP A 42 -0.609 23.678 -3.241 1.00 0.00 C ATOM 640 CG TRP A 42 -1.232 24.140 -4.525 1.00 0.00 C ATOM 641 CD1 TRP A 42 -1.963 23.389 -5.399 1.00 0.00 C ATOM 642 CD2 TRP A 42 -1.178 25.461 -5.076 1.00 0.00 C ATOM 643 NE1 TRP A 42 -2.366 24.161 -6.462 1.00 0.00 N ATOM 644 CE2 TRP A 42 -1.897 25.436 -6.286 1.00 0.00 C ATOM 645 CE3 TRP A 42 -0.592 26.662 -4.665 1.00 0.00 C ATOM 646 CZ2 TRP A 42 -2.044 26.566 -7.087 1.00 0.00 C ATOM 647 CZ3 TRP A 42 -0.739 27.781 -5.461 1.00 0.00 C ATOM 648 CH2 TRP A 42 -1.460 27.727 -6.660 1.00 0.00 C ATOM 0 H TRP A 42 -0.970 21.232 -1.362 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.330 21.671 -3.520 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -1.231 24.002 -2.407 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.361 24.161 -3.122 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.191 22.341 -5.274 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.923 23.838 -7.253 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.034 26.714 -3.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -2.599 26.527 -8.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -0.290 28.714 -5.153 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.557 28.620 -7.260 1.00 0.00 H new ATOM 659 N ILE A 43 0.914 20.422 -4.203 1.00 0.00 N ATOM 660 CA ILE A 43 1.990 19.879 -5.028 1.00 0.00 C ATOM 661 C ILE A 43 3.364 20.156 -4.416 1.00 0.00 C ATOM 662 O ILE A 43 4.390 19.943 -5.061 1.00 0.00 O ATOM 663 CB ILE A 43 1.951 20.455 -6.458 1.00 0.00 C ATOM 664 CG1 ILE A 43 0.532 20.373 -7.029 1.00 0.00 C ATOM 665 CG2 ILE A 43 2.933 19.716 -7.353 1.00 0.00 C ATOM 666 CD1 ILE A 43 -0.113 21.725 -7.242 1.00 0.00 C ATOM 0 H ILE A 43 0.327 19.716 -3.758 1.00 0.00 H new ATOM 0 HA ILE A 43 1.831 18.801 -5.072 1.00 0.00 H new ATOM 0 HB ILE A 43 2.244 21.504 -6.419 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.562 19.840 -7.979 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.089 19.785 -6.353 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.894 20.134 -8.359 1.00 0.00 H new ATOM 0 HG22 ILE A 43 3.942 19.824 -6.954 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.669 18.659 -7.389 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.116 21.590 -7.648 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -0.175 22.253 -6.290 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.486 22.308 -7.941 1.00 0.00 H new ATOM 678 N TRP A 44 3.377 20.626 -3.165 1.00 0.00 N ATOM 679 CA TRP A 44 4.623 20.924 -2.455 1.00 0.00 C ATOM 680 C TRP A 44 5.151 22.312 -2.809 1.00 0.00 C ATOM 681 O TRP A 44 5.119 23.227 -1.985 1.00 0.00 O ATOM 682 CB TRP A 44 5.692 19.866 -2.749 1.00 0.00 C ATOM 683 CG TRP A 44 6.440 19.424 -1.529 1.00 0.00 C ATOM 684 CD1 TRP A 44 5.944 19.296 -0.263 1.00 0.00 C ATOM 685 CD2 TRP A 44 7.823 19.053 -1.457 1.00 0.00 C ATOM 686 NE1 TRP A 44 6.931 18.868 0.590 1.00 0.00 N ATOM 687 CE2 TRP A 44 8.093 18.711 -0.119 1.00 0.00 C ATOM 688 CE3 TRP A 44 8.855 18.975 -2.395 1.00 0.00 C ATOM 689 CZ2 TRP A 44 9.355 18.300 0.304 1.00 0.00 C ATOM 690 CZ3 TRP A 44 10.107 18.566 -1.974 1.00 0.00 C ATOM 691 CH2 TRP A 44 10.347 18.232 -0.635 1.00 0.00 C ATOM 0 H TRP A 44 2.534 20.809 -2.621 1.00 0.00 H new ATOM 0 HA TRP A 44 4.397 20.906 -1.389 1.00 0.00 H new ATOM 0 HB2 TRP A 44 5.218 18.999 -3.210 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.399 20.266 -3.475 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.924 19.502 0.025 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.818 18.695 1.589 1.00 0.00 H new ATOM 0 HE3 TRP A 44 8.678 19.229 -3.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 9.543 18.044 1.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.913 18.503 -2.690 1.00 0.00 H new ATOM 0 HH2 TRP A 44 11.336 17.914 -0.338 1.00 0.00 H new ATOM 702 N ARG A 45 5.650 22.458 -4.032 1.00 0.00 N ATOM 703 CA ARG A 45 6.202 23.732 -4.489 1.00 0.00 C ATOM 704 C ARG A 45 5.192 24.871 -4.343 1.00 0.00 C ATOM 705 O ARG A 45 5.430 25.823 -3.600 1.00 0.00 O ATOM 706 CB ARG A 45 6.668 23.619 -5.943 1.00 0.00 C ATOM 707 CG ARG A 45 8.176 23.505 -6.092 1.00 0.00 C ATOM 708 CD ARG A 45 8.628 23.883 -7.493 1.00 0.00 C ATOM 709 NE ARG A 45 9.944 23.335 -7.811 1.00 0.00 N ATOM 710 CZ ARG A 45 10.707 23.771 -8.810 1.00 0.00 C ATOM 711 NH1 ARG A 45 10.291 24.761 -9.590 1.00 0.00 N ATOM 712 NH2 ARG A 45 11.891 23.216 -9.030 1.00 0.00 N ATOM 0 H ARG A 45 5.684 21.711 -4.726 1.00 0.00 H new ATOM 0 HA ARG A 45 7.058 23.966 -3.857 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.199 22.747 -6.399 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.322 24.492 -6.496 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.664 24.153 -5.364 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.488 22.484 -5.871 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.900 23.521 -8.219 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.656 24.969 -7.584 1.00 0.00 H new ATOM 0 HE ARG A 45 10.299 22.573 -7.233 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.381 25.192 -9.425 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.881 25.091 -10.354 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.216 22.455 -8.434 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.476 23.550 -9.796 1.00 0.00 H new ATOM 726 N PRO A 46 4.049 24.799 -5.052 1.00 0.00 N ATOM 727 CA PRO A 46 3.018 25.840 -4.987 1.00 0.00 C ATOM 728 C PRO A 46 2.684 26.246 -3.554 1.00 0.00 C ATOM 729 O PRO A 46 2.543 27.431 -3.253 1.00 0.00 O ATOM 730 CB PRO A 46 1.811 25.184 -5.655 1.00 0.00 C ATOM 731 CG PRO A 46 2.393 24.189 -6.598 1.00 0.00 C ATOM 732 CD PRO A 46 3.673 23.704 -5.970 1.00 0.00 C ATOM 0 HA PRO A 46 3.341 26.762 -5.470 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.165 24.703 -4.920 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.202 25.919 -6.181 1.00 0.00 H new ATOM 0 HG2 PRO A 46 1.704 23.361 -6.763 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.585 24.642 -7.571 1.00 0.00 H new ATOM 0 HD2 PRO A 46 3.526 22.766 -5.435 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.445 23.527 -6.719 1.00 0.00 H new ATOM 740 N TRP A 47 2.561 25.257 -2.673 1.00 0.00 N ATOM 741 CA TRP A 47 2.246 25.516 -1.270 1.00 0.00 C ATOM 742 C TRP A 47 0.862 26.140 -1.123 1.00 0.00 C ATOM 743 O TRP A 47 0.603 27.216 -1.658 1.00 0.00 O ATOM 744 CB TRP A 47 3.301 26.435 -0.650 1.00 0.00 C ATOM 745 CG TRP A 47 3.119 26.638 0.824 1.00 0.00 C ATOM 746 CD1 TRP A 47 3.017 27.831 1.479 1.00 0.00 C ATOM 747 CD2 TRP A 47 3.018 25.618 1.824 1.00 0.00 C ATOM 748 NE1 TRP A 47 2.859 27.616 2.827 1.00 0.00 N ATOM 749 CE2 TRP A 47 2.855 26.266 3.064 1.00 0.00 C ATOM 750 CE3 TRP A 47 3.047 24.222 1.793 1.00 0.00 C ATOM 751 CZ2 TRP A 47 2.723 25.564 4.259 1.00 0.00 C ATOM 752 CZ3 TRP A 47 2.916 23.526 2.980 1.00 0.00 C ATOM 753 CH2 TRP A 47 2.756 24.198 4.199 1.00 0.00 C ATOM 0 H TRP A 47 2.674 24.270 -2.905 1.00 0.00 H new ATOM 0 HA TRP A 47 2.249 24.561 -0.744 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.290 26.016 -0.832 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.268 27.403 -1.150 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.055 28.802 1.007 1.00 0.00 H new ATOM 0 HE1 TRP A 47 2.761 28.343 3.536 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.170 23.696 0.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 2.599 26.080 5.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 2.937 22.446 2.968 1.00 0.00 H new ATOM 0 HH2 TRP A 47 2.657 23.626 5.110 1.00 0.00 H new ATOM 764 N VAL A 48 -0.014 25.451 -0.388 1.00 0.00 N ATOM 765 CA VAL A 48 -1.384 25.913 -0.143 1.00 0.00 C ATOM 766 C VAL A 48 -2.068 26.414 -1.421 1.00 0.00 C ATOM 767 O VAL A 48 -1.642 27.400 -2.020 1.00 0.00 O ATOM 768 CB VAL A 48 -1.435 27.021 0.931 1.00 0.00 C ATOM 769 CG1 VAL A 48 -1.119 26.446 2.302 1.00 0.00 C ATOM 770 CG2 VAL A 48 -0.484 28.161 0.596 1.00 0.00 C ATOM 0 H VAL A 48 0.205 24.558 0.054 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.928 25.042 0.221 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.447 27.426 0.947 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.159 27.240 3.048 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.850 25.677 2.551 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.121 26.008 2.292 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.544 28.925 1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.536 27.780 0.540 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.762 28.596 -0.364 1.00 0.00 H new ATOM 780 N PRO A 49 -3.152 25.742 -1.856 1.00 0.00 N ATOM 781 CA PRO A 49 -3.887 26.133 -3.064 1.00 0.00 C ATOM 782 C PRO A 49 -4.445 27.552 -2.972 1.00 0.00 C ATOM 783 O PRO A 49 -3.867 28.490 -3.519 1.00 0.00 O ATOM 784 CB PRO A 49 -5.021 25.104 -3.159 1.00 0.00 C ATOM 785 CG PRO A 49 -5.129 24.507 -1.797 1.00 0.00 C ATOM 786 CD PRO A 49 -3.747 24.558 -1.211 1.00 0.00 C ATOM 0 HA PRO A 49 -3.242 26.142 -3.943 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.957 25.577 -3.456 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -4.798 24.342 -3.906 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.835 25.065 -1.181 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.493 23.481 -1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.773 24.661 -0.126 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.182 23.652 -1.432 1.00 0.00 H new ATOM 794 N GLY A 50 -5.572 27.706 -2.279 1.00 0.00 N ATOM 795 CA GLY A 50 -6.179 29.018 -2.136 1.00 0.00 C ATOM 796 C GLY A 50 -7.533 29.112 -2.816 1.00 0.00 C ATOM 797 O GLY A 50 -8.531 29.435 -2.171 1.00 0.00 O ATOM 0 H GLY A 50 -6.073 26.948 -1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -6.292 29.249 -1.077 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -5.512 29.771 -2.557 1.00 0.00 H new ATOM 801 N PRO A 51 -7.603 28.833 -4.131 1.00 0.00 N ATOM 802 CA PRO A 51 -8.859 28.893 -4.886 1.00 0.00 C ATOM 803 C PRO A 51 -9.972 28.077 -4.236 1.00 0.00 C ATOM 804 O PRO A 51 -11.155 28.333 -4.464 1.00 0.00 O ATOM 805 CB PRO A 51 -8.485 28.299 -6.247 1.00 0.00 C ATOM 806 CG PRO A 51 -7.022 28.541 -6.374 1.00 0.00 C ATOM 807 CD PRO A 51 -6.465 28.440 -4.982 1.00 0.00 C ATOM 0 HA PRO A 51 -9.250 29.909 -4.941 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.716 27.235 -6.292 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.038 28.779 -7.054 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -6.560 27.806 -7.034 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -6.824 29.523 -6.803 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -6.125 27.429 -4.757 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -5.611 29.102 -4.842 1.00 0.00 H new ATOM 815 N ASN A 52 -9.588 27.092 -3.427 1.00 0.00 N ATOM 816 CA ASN A 52 -10.557 26.238 -2.745 1.00 0.00 C ATOM 817 C ASN A 52 -11.619 27.070 -2.029 1.00 0.00 C ATOM 818 O ASN A 52 -12.752 26.627 -1.851 1.00 0.00 O ATOM 819 CB ASN A 52 -9.846 25.327 -1.743 1.00 0.00 C ATOM 820 CG ASN A 52 -9.427 24.006 -2.359 1.00 0.00 C ATOM 821 OD1 ASN A 52 -9.757 23.712 -3.508 1.00 0.00 O ATOM 822 ND2 ASN A 52 -8.698 23.201 -1.594 1.00 0.00 N ATOM 0 H ASN A 52 -8.614 26.866 -3.228 1.00 0.00 H new ATOM 0 HA ASN A 52 -11.053 25.626 -3.498 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.966 25.838 -1.352 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -10.506 25.137 -0.897 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.389 22.298 -1.954 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.448 23.486 -0.647 1.00 0.00 H new ATOM 829 N GLY A 53 -11.242 28.279 -1.622 1.00 0.00 N ATOM 830 CA GLY A 53 -12.173 29.151 -0.933 1.00 0.00 C ATOM 831 C GLY A 53 -12.900 30.086 -1.880 1.00 0.00 C ATOM 832 O GLY A 53 -13.554 29.640 -2.824 1.00 0.00 O ATOM 0 H GLY A 53 -10.309 28.669 -1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -12.902 28.546 -0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -11.634 29.738 -0.190 1.00 0.00 H new ATOM 836 N TYR A 54 -12.785 31.386 -1.629 1.00 0.00 N ATOM 837 CA TYR A 54 -13.436 32.387 -2.467 1.00 0.00 C ATOM 838 C TYR A 54 -14.946 32.169 -2.506 1.00 0.00 C ATOM 839 O TYR A 54 -15.588 32.381 -3.534 1.00 0.00 O ATOM 840 CB TYR A 54 -12.866 32.342 -3.886 1.00 0.00 C ATOM 841 CG TYR A 54 -11.542 33.056 -4.031 1.00 0.00 C ATOM 842 CD1 TYR A 54 -10.470 32.747 -3.203 1.00 0.00 C ATOM 843 CD2 TYR A 54 -11.364 34.041 -4.995 1.00 0.00 C ATOM 844 CE1 TYR A 54 -9.258 33.398 -3.333 1.00 0.00 C ATOM 845 CE2 TYR A 54 -10.154 34.697 -5.130 1.00 0.00 C ATOM 846 CZ TYR A 54 -9.105 34.372 -4.297 1.00 0.00 C ATOM 847 OH TYR A 54 -7.900 35.021 -4.428 1.00 0.00 O ATOM 0 H TYR A 54 -12.247 31.771 -0.852 1.00 0.00 H new ATOM 0 HA TYR A 54 -13.241 33.368 -2.034 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -12.742 31.301 -4.186 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -13.586 32.788 -4.572 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -10.586 31.986 -2.446 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -12.184 34.298 -5.649 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -8.434 33.145 -2.682 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.032 35.460 -5.884 1.00 0.00 H new ATOM 0 HH TYR A 54 -7.959 35.677 -5.154 1.00 0.00 H new ATOM 857 N SER A 55 -15.506 31.742 -1.378 1.00 0.00 N ATOM 858 CA SER A 55 -16.940 31.495 -1.282 1.00 0.00 C ATOM 859 C SER A 55 -17.374 30.424 -2.277 1.00 0.00 C ATOM 860 O SER A 55 -18.588 30.138 -2.346 1.00 0.00 O ATOM 861 CB SER A 55 -17.719 32.787 -1.533 1.00 0.00 C ATOM 862 OG SER A 55 -19.084 32.517 -1.801 1.00 0.00 O ATOM 863 OXT SER A 55 -16.497 29.881 -2.981 1.00 0.00 O ATOM 0 H SER A 55 -14.988 31.560 -0.518 1.00 0.00 H new ATOM 0 HA SER A 55 -17.156 31.139 -0.275 1.00 0.00 H new ATOM 0 HB2 SER A 55 -17.638 33.439 -0.663 1.00 0.00 H new ATOM 0 HB3 SER A 55 -17.279 33.323 -2.374 1.00 0.00 H new ATOM 0 HG SER A 55 -19.287 31.589 -1.562 1.00 0.00 H new TER 869 SER A 55