USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 372 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: B 26 THR OG1 : rot 180:sc= 0.585 USER MOD Set 1.2: B 28 LYS NZ :NH3+ -130:sc= 1.81 (180deg=0.894) USER MOD Set 2.1: A 1 GLY N :NH3+ -164:sc= 0.449! (180deg=-0.0554) USER MOD Set 2.2: A 5 GLN : amide:sc= -4.09! C(o=-9.4!,f=-21!) USER MOD Set 2.3: A 14 TYR OH : rot -101:sc= 1.03 USER MOD Set 2.4: A 15 GLN : amide:sc= -6.91! C(o=-9.4!,f=-13!) USER MOD Set 2.5: A 18 ASN : amide:sc= 0.159 K(o=-9.4,f=-15) USER MOD Set 2.6: A 19 TYR OH : rot 104:sc= -0.0285 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 74:sc= 1.01 USER MOD Single : A 21 ASN : amide:sc= -2.02! X(o=-2!,f=-1.8) USER MOD Single : B 1 PHE N :NH3+ -153:sc= 0.871 (180deg=0.335) USER MOD Single : B 3 ASN : amide:sc= -2.71 K(o=-2.7,f=-9.2!) USER MOD Single : B 4 GLN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -3.1! C(o=-3.1!,f=-4.8!) USER MOD Single : B 9 SER OG : rot 135:sc= 0.628 USER MOD Single : B 10 HIS : no HE2:sc= -0.902 K(o=-0.9,f=-3.2!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 25 TYR OH : rot -72:sc= -2.24! USER MOD Single : B 29 THR OG1 : rot -23:sc= 0.139 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.679 -0.331 -8.065 1.00 5.78 N ATOM 2 CA GLY A 1 4.427 -1.782 -7.730 1.00 3.75 C ATOM 3 C GLY A 1 3.834 -1.956 -6.326 1.00 3.01 C ATOM 4 O GLY A 1 4.542 -2.332 -5.429 1.00 2.45 O ATOM 0 H1 GLY A 1 4.817 -0.230 -9.091 1.00 5.78 H new ATOM 0 H2 GLY A 1 3.863 0.241 -7.768 1.00 5.78 H new ATOM 0 H3 GLY A 1 5.531 -0.003 -7.567 1.00 5.78 H new ATOM 0 HA2 GLY A 1 3.747 -2.211 -8.466 1.00 3.75 H new ATOM 0 HA3 GLY A 1 5.362 -2.337 -7.799 1.00 3.75 H new ATOM 10 N ILE A 2 2.582 -1.664 -6.126 1.00 3.11 N ATOM 11 CA ILE A 2 1.934 -1.805 -4.764 1.00 2.62 C ATOM 12 C ILE A 2 2.679 -2.472 -3.586 1.00 2.05 C ATOM 13 O ILE A 2 3.359 -1.800 -2.823 1.00 1.87 O ATOM 14 CB ILE A 2 0.520 -2.501 -5.096 1.00 2.36 C ATOM 15 CG1 ILE A 2 -0.520 -2.686 -3.919 1.00 2.53 C ATOM 16 CG2 ILE A 2 0.625 -3.803 -5.940 1.00 1.54 C ATOM 17 CD1 ILE A 2 -0.193 -3.788 -2.883 1.00 3.32 C ATOM 0 H ILE A 2 1.955 -1.325 -6.856 1.00 3.11 H new ATOM 0 HA ILE A 2 1.893 -0.810 -4.321 1.00 2.62 H new ATOM 0 HB ILE A 2 0.086 -1.713 -5.711 1.00 2.36 H new ATOM 0 HG12 ILE A 2 -0.612 -1.737 -3.391 1.00 2.53 H new ATOM 0 HG13 ILE A 2 -1.495 -2.904 -4.355 1.00 2.53 H new ATOM 0 HG21 ILE A 2 -0.373 -4.204 -6.116 1.00 1.54 H new ATOM 0 HG22 ILE A 2 1.100 -3.580 -6.895 1.00 1.54 H new ATOM 0 HG23 ILE A 2 1.221 -4.539 -5.401 1.00 1.54 H new ATOM 0 HD11 ILE A 2 -0.977 -3.820 -2.126 1.00 3.32 H new ATOM 0 HD12 ILE A 2 -0.134 -4.754 -3.385 1.00 3.32 H new ATOM 0 HD13 ILE A 2 0.762 -3.568 -2.407 1.00 3.32 H new ATOM 29 N VAL A 3 2.556 -3.751 -3.451 1.00 1.80 N ATOM 30 CA VAL A 3 3.247 -4.434 -2.333 1.00 1.28 C ATOM 31 C VAL A 3 4.745 -4.353 -2.520 1.00 0.91 C ATOM 32 O VAL A 3 5.413 -3.917 -1.608 1.00 0.56 O ATOM 33 CB VAL A 3 2.662 -5.881 -2.288 1.00 1.25 C ATOM 34 CG1 VAL A 3 2.722 -6.568 -3.659 1.00 1.14 C ATOM 35 CG2 VAL A 3 3.522 -6.712 -1.331 1.00 1.57 C ATOM 0 H VAL A 3 2.009 -4.356 -4.063 1.00 1.80 H new ATOM 0 HA VAL A 3 3.076 -3.964 -1.364 1.00 1.28 H new ATOM 0 HB VAL A 3 1.621 -5.813 -1.971 1.00 1.25 H new ATOM 0 HG11 VAL A 3 2.305 -7.572 -3.581 1.00 1.14 H new ATOM 0 HG12 VAL A 3 2.145 -5.990 -4.381 1.00 1.14 H new ATOM 0 HG13 VAL A 3 3.759 -6.630 -3.990 1.00 1.14 H new ATOM 0 HG21 VAL A 3 3.133 -7.729 -1.282 1.00 1.57 H new ATOM 0 HG22 VAL A 3 4.550 -6.734 -1.692 1.00 1.57 H new ATOM 0 HG23 VAL A 3 3.496 -6.265 -0.337 1.00 1.57 H new ATOM 45 N GLU A 4 5.256 -4.763 -3.638 1.00 1.24 N ATOM 46 CA GLU A 4 6.727 -4.688 -3.892 1.00 1.27 C ATOM 47 C GLU A 4 7.280 -3.343 -3.302 1.00 0.83 C ATOM 48 O GLU A 4 8.320 -3.240 -2.667 1.00 0.44 O ATOM 49 CB GLU A 4 6.945 -4.766 -5.448 1.00 2.12 C ATOM 50 CG GLU A 4 5.869 -5.693 -6.172 1.00 2.57 C ATOM 51 CD GLU A 4 4.656 -4.940 -6.713 1.00 3.40 C ATOM 52 OE1 GLU A 4 4.784 -4.446 -7.820 1.00 3.42 O ATOM 53 OE2 GLU A 4 3.659 -4.863 -6.025 1.00 4.28 O ATOM 0 H GLU A 4 4.712 -5.156 -4.406 1.00 1.24 H new ATOM 0 HA GLU A 4 7.261 -5.508 -3.412 1.00 1.27 H new ATOM 0 HB2 GLU A 4 6.896 -3.762 -5.869 1.00 2.12 H new ATOM 0 HB3 GLU A 4 7.945 -5.149 -5.652 1.00 2.12 H new ATOM 0 HG2 GLU A 4 6.354 -6.218 -6.995 1.00 2.57 H new ATOM 0 HG3 GLU A 4 5.527 -6.452 -5.468 1.00 2.57 H new ATOM 60 N GLN A 5 6.516 -2.304 -3.534 1.00 1.26 N ATOM 61 CA GLN A 5 6.869 -0.948 -3.059 1.00 1.39 C ATOM 62 C GLN A 5 6.840 -0.889 -1.534 1.00 1.22 C ATOM 63 O GLN A 5 7.854 -0.775 -0.870 1.00 1.24 O ATOM 64 CB GLN A 5 5.865 0.025 -3.638 1.00 2.03 C ATOM 65 CG GLN A 5 5.867 -0.060 -5.165 1.00 0.87 C ATOM 66 CD GLN A 5 6.573 1.031 -5.888 1.00 0.56 C ATOM 67 OE1 GLN A 5 6.497 1.078 -7.096 1.00 1.22 O ATOM 68 NE2 GLN A 5 7.250 1.909 -5.261 1.00 1.35 N ATOM 0 H GLN A 5 5.637 -2.351 -4.050 1.00 1.26 H new ATOM 0 HA GLN A 5 7.878 -0.691 -3.382 1.00 1.39 H new ATOM 0 HB2 GLN A 5 4.869 -0.198 -3.255 1.00 2.03 H new ATOM 0 HB3 GLN A 5 6.108 1.040 -3.323 1.00 2.03 H new ATOM 0 HG2 GLN A 5 6.319 -1.009 -5.454 1.00 0.87 H new ATOM 0 HG3 GLN A 5 4.832 -0.083 -5.507 1.00 0.87 H new ATOM 0 HE21 GLN A 5 7.316 1.872 -4.244 1.00 1.35 H new ATOM 0 HE22 GLN A 5 7.726 2.649 -5.776 1.00 1.35 H new ATOM 77 N CYS A 6 5.649 -0.998 -1.025 1.00 1.29 N ATOM 78 CA CYS A 6 5.477 -0.947 0.448 1.00 1.29 C ATOM 79 C CYS A 6 6.389 -1.943 1.209 1.00 0.97 C ATOM 80 O CYS A 6 6.987 -1.577 2.199 1.00 1.17 O ATOM 81 CB CYS A 6 3.953 -1.149 0.644 1.00 1.43 C ATOM 82 SG CYS A 6 2.930 0.090 -0.201 1.00 0.64 S ATOM 0 H CYS A 6 4.791 -1.120 -1.563 1.00 1.29 H new ATOM 0 HA CYS A 6 5.803 -0.004 0.886 1.00 1.29 H new ATOM 0 HB2 CYS A 6 3.679 -2.140 0.282 1.00 1.43 H new ATOM 0 HB3 CYS A 6 3.728 -1.125 1.710 1.00 1.43 H new ATOM 87 N CYS A 7 6.534 -3.160 0.775 1.00 0.68 N ATOM 88 CA CYS A 7 7.400 -4.125 1.494 1.00 0.60 C ATOM 89 C CYS A 7 8.912 -3.851 1.239 1.00 0.59 C ATOM 90 O CYS A 7 9.731 -3.999 2.122 1.00 1.02 O ATOM 91 CB CYS A 7 6.952 -5.541 1.040 1.00 0.47 C ATOM 92 SG CYS A 7 7.661 -6.928 1.967 1.00 0.78 S ATOM 0 H CYS A 7 6.082 -3.531 -0.060 1.00 0.68 H new ATOM 0 HA CYS A 7 7.287 -4.027 2.574 1.00 0.60 H new ATOM 0 HB2 CYS A 7 5.866 -5.598 1.112 1.00 0.47 H new ATOM 0 HB3 CYS A 7 7.209 -5.663 -0.012 1.00 0.47 H new ATOM 97 N THR A 8 9.270 -3.453 0.045 1.00 0.24 N ATOM 98 CA THR A 8 10.734 -3.162 -0.268 1.00 0.43 C ATOM 99 C THR A 8 11.071 -1.812 -0.903 1.00 0.56 C ATOM 100 O THR A 8 12.008 -1.162 -0.492 1.00 0.60 O ATOM 101 CB THR A 8 11.301 -4.238 -1.190 1.00 0.64 C ATOM 102 OG1 THR A 8 11.328 -5.398 -0.382 1.00 0.99 O ATOM 103 CG2 THR A 8 12.798 -4.049 -1.381 1.00 0.88 C ATOM 0 H THR A 8 8.627 -3.313 -0.734 1.00 0.24 H new ATOM 0 HA THR A 8 11.183 -3.146 0.725 1.00 0.43 H new ATOM 0 HB THR A 8 10.739 -4.246 -2.124 1.00 0.64 H new ATOM 0 HG1 THR A 8 11.682 -6.150 -0.901 1.00 0.99 H new ATOM 0 HG21 THR A 8 13.182 -4.827 -2.042 1.00 0.88 H new ATOM 0 HG22 THR A 8 12.988 -3.071 -1.823 1.00 0.88 H new ATOM 0 HG23 THR A 8 13.299 -4.114 -0.415 1.00 0.88 H new ATOM 111 N SER A 9 10.354 -1.372 -1.897 1.00 0.66 N ATOM 112 CA SER A 9 10.673 -0.054 -2.520 1.00 0.77 C ATOM 113 C SER A 9 9.725 1.044 -2.072 1.00 0.95 C ATOM 114 O SER A 9 9.111 1.725 -2.869 1.00 1.63 O ATOM 115 CB SER A 9 10.581 -0.060 -4.027 1.00 0.90 C ATOM 116 OG SER A 9 11.393 -1.151 -4.455 1.00 0.98 O ATOM 0 H SER A 9 9.561 -1.866 -2.307 1.00 0.66 H new ATOM 0 HA SER A 9 11.697 0.133 -2.195 1.00 0.77 H new ATOM 0 HB2 SER A 9 9.550 -0.186 -4.356 1.00 0.90 H new ATOM 0 HB3 SER A 9 10.937 0.882 -4.445 1.00 0.90 H new ATOM 0 HG SER A 9 11.373 -1.210 -5.433 1.00 0.98 H new ATOM 122 N ILE A 10 9.678 1.161 -0.782 1.00 0.73 N ATOM 123 CA ILE A 10 8.817 2.171 -0.094 1.00 0.79 C ATOM 124 C ILE A 10 7.322 2.287 -0.504 1.00 1.00 C ATOM 125 O ILE A 10 6.944 2.145 -1.650 1.00 1.63 O ATOM 126 CB ILE A 10 9.620 3.455 -0.293 1.00 0.80 C ATOM 127 CG1 ILE A 10 10.487 3.793 0.919 1.00 0.58 C ATOM 128 CG2 ILE A 10 8.770 4.619 -0.753 1.00 1.11 C ATOM 129 CD1 ILE A 10 11.501 2.649 1.160 1.00 0.69 C ATOM 0 H ILE A 10 10.220 0.578 -0.145 1.00 0.73 H new ATOM 0 HA ILE A 10 8.647 1.880 0.943 1.00 0.79 H new ATOM 0 HB ILE A 10 10.309 3.256 -1.114 1.00 0.80 H new ATOM 0 HG12 ILE A 10 11.014 4.732 0.752 1.00 0.58 H new ATOM 0 HG13 ILE A 10 9.861 3.931 1.801 1.00 0.58 H new ATOM 0 HG21 ILE A 10 9.398 5.502 -0.876 1.00 1.11 H new ATOM 0 HG22 ILE A 10 8.300 4.372 -1.705 1.00 1.11 H new ATOM 0 HG23 ILE A 10 7.999 4.823 -0.010 1.00 1.11 H new ATOM 0 HD11 ILE A 10 12.121 2.888 2.024 1.00 0.69 H new ATOM 0 HD12 ILE A 10 10.963 1.719 1.345 1.00 0.69 H new ATOM 0 HD13 ILE A 10 12.134 2.533 0.281 1.00 0.69 H new ATOM 141 N CYS A 11 6.482 2.553 0.458 1.00 0.93 N ATOM 142 CA CYS A 11 5.027 2.683 0.108 1.00 1.05 C ATOM 143 C CYS A 11 4.719 4.139 -0.344 1.00 0.45 C ATOM 144 O CYS A 11 5.306 4.563 -1.313 1.00 1.67 O ATOM 145 CB CYS A 11 4.270 2.250 1.358 1.00 1.58 C ATOM 146 SG CYS A 11 2.602 1.607 1.096 1.00 1.73 S ATOM 0 H CYS A 11 6.721 2.683 1.441 1.00 0.93 H new ATOM 0 HA CYS A 11 4.725 2.059 -0.733 1.00 1.05 H new ATOM 0 HB2 CYS A 11 4.857 1.485 1.866 1.00 1.58 H new ATOM 0 HB3 CYS A 11 4.206 3.103 2.033 1.00 1.58 H new ATOM 151 N SER A 12 3.845 4.877 0.296 1.00 0.72 N ATOM 152 CA SER A 12 3.485 6.305 -0.062 1.00 0.31 C ATOM 153 C SER A 12 2.019 6.490 -0.445 1.00 0.21 C ATOM 154 O SER A 12 1.347 5.567 -0.849 1.00 0.33 O ATOM 155 CB SER A 12 4.281 6.885 -1.284 1.00 1.00 C ATOM 156 OG SER A 12 3.799 8.225 -1.385 1.00 1.15 O ATOM 0 H SER A 12 3.330 4.531 1.105 1.00 0.72 H new ATOM 0 HA SER A 12 3.736 6.830 0.860 1.00 0.31 H new ATOM 0 HB2 SER A 12 5.357 6.857 -1.113 1.00 1.00 H new ATOM 0 HB3 SER A 12 4.088 6.319 -2.195 1.00 1.00 H new ATOM 0 HG SER A 12 4.178 8.765 -0.660 1.00 1.15 H new ATOM 162 N LEU A 13 1.572 7.697 -0.285 1.00 0.35 N ATOM 163 CA LEU A 13 0.172 8.091 -0.622 1.00 0.28 C ATOM 164 C LEU A 13 0.004 7.665 -2.100 1.00 0.33 C ATOM 165 O LEU A 13 -0.795 6.814 -2.433 1.00 0.32 O ATOM 166 CB LEU A 13 0.013 9.633 -0.440 1.00 0.29 C ATOM 167 CG LEU A 13 0.289 10.099 1.014 1.00 0.69 C ATOM 168 CD1 LEU A 13 0.070 11.607 1.048 1.00 1.35 C ATOM 169 CD2 LEU A 13 -0.749 9.483 1.954 1.00 1.19 C ATOM 0 H LEU A 13 2.140 8.462 0.080 1.00 0.35 H new ATOM 0 HA LEU A 13 -0.582 7.626 0.013 1.00 0.28 H new ATOM 0 HB2 LEU A 13 0.696 10.146 -1.117 1.00 0.29 H new ATOM 0 HB3 LEU A 13 -0.998 9.925 -0.725 1.00 0.29 H new ATOM 0 HG LEU A 13 1.296 9.811 1.316 1.00 0.69 H new ATOM 0 HD11 LEU A 13 0.254 11.979 2.056 1.00 1.35 H new ATOM 0 HD12 LEU A 13 0.756 12.090 0.352 1.00 1.35 H new ATOM 0 HD13 LEU A 13 -0.957 11.832 0.760 1.00 1.35 H new ATOM 0 HD21 LEU A 13 -0.555 9.811 2.975 1.00 1.19 H new ATOM 0 HD22 LEU A 13 -1.747 9.803 1.654 1.00 1.19 H new ATOM 0 HD23 LEU A 13 -0.686 8.396 1.903 1.00 1.19 H new ATOM 181 N TYR A 14 0.821 8.279 -2.921 1.00 0.40 N ATOM 182 CA TYR A 14 0.824 7.995 -4.396 1.00 0.48 C ATOM 183 C TYR A 14 0.743 6.476 -4.615 1.00 0.47 C ATOM 184 O TYR A 14 0.032 5.984 -5.463 1.00 0.48 O ATOM 185 CB TYR A 14 2.130 8.573 -5.014 1.00 0.56 C ATOM 186 CG TYR A 14 2.303 7.942 -6.408 1.00 2.33 C ATOM 187 CD1 TYR A 14 1.437 8.259 -7.434 1.00 3.24 C ATOM 188 CD2 TYR A 14 3.310 7.029 -6.644 1.00 3.63 C ATOM 189 CE1 TYR A 14 1.581 7.665 -8.675 1.00 5.25 C ATOM 190 CE2 TYR A 14 3.444 6.442 -7.891 1.00 5.59 C ATOM 191 CZ TYR A 14 2.580 6.758 -8.903 1.00 6.37 C ATOM 192 OH TYR A 14 2.710 6.162 -10.133 1.00 8.40 O ATOM 0 H TYR A 14 1.501 8.980 -2.627 1.00 0.40 H new ATOM 0 HA TYR A 14 -0.034 8.463 -4.880 1.00 0.48 H new ATOM 0 HB2 TYR A 14 2.070 9.659 -5.090 1.00 0.56 H new ATOM 0 HB3 TYR A 14 2.987 8.344 -4.381 1.00 0.56 H new ATOM 0 HD1 TYR A 14 0.644 8.973 -7.268 1.00 3.24 H new ATOM 0 HD2 TYR A 14 3.997 6.771 -5.852 1.00 3.63 H new ATOM 0 HE1 TYR A 14 0.898 7.920 -9.472 1.00 5.25 H new ATOM 0 HE2 TYR A 14 4.237 5.729 -8.066 1.00 5.59 H new ATOM 0 HH TYR A 14 2.333 5.258 -10.100 1.00 8.40 H new ATOM 202 N GLN A 15 1.515 5.784 -3.811 1.00 0.48 N ATOM 203 CA GLN A 15 1.555 4.288 -3.886 1.00 0.50 C ATOM 204 C GLN A 15 0.080 3.848 -3.710 1.00 0.37 C ATOM 205 O GLN A 15 -0.553 3.414 -4.647 1.00 0.43 O ATOM 206 CB GLN A 15 2.464 3.769 -2.735 1.00 0.53 C ATOM 207 CG GLN A 15 3.102 2.401 -3.093 1.00 0.76 C ATOM 208 CD GLN A 15 4.205 2.596 -4.108 1.00 0.73 C ATOM 209 OE1 GLN A 15 4.145 2.131 -5.223 1.00 1.30 O ATOM 210 NE2 GLN A 15 5.250 3.272 -3.800 1.00 0.83 N ATOM 0 H GLN A 15 2.123 6.194 -3.102 1.00 0.48 H new ATOM 0 HA GLN A 15 1.962 3.895 -4.818 1.00 0.50 H new ATOM 0 HB2 GLN A 15 3.250 4.497 -2.533 1.00 0.53 H new ATOM 0 HB3 GLN A 15 1.877 3.671 -1.822 1.00 0.53 H new ATOM 0 HG2 GLN A 15 3.502 1.931 -2.195 1.00 0.76 H new ATOM 0 HG3 GLN A 15 2.342 1.730 -3.493 1.00 0.76 H new ATOM 0 HE21 GLN A 15 5.337 3.680 -2.869 1.00 0.83 H new ATOM 0 HE22 GLN A 15 5.994 3.402 -4.486 1.00 0.83 H new ATOM 219 N LEU A 16 -0.423 3.968 -2.515 1.00 0.23 N ATOM 220 CA LEU A 16 -1.832 3.601 -2.199 1.00 0.19 C ATOM 221 C LEU A 16 -2.800 3.973 -3.360 1.00 0.32 C ATOM 222 O LEU A 16 -3.558 3.150 -3.817 1.00 0.34 O ATOM 223 CB LEU A 16 -2.134 4.344 -0.855 1.00 0.16 C ATOM 224 CG LEU A 16 -1.185 3.810 0.250 1.00 0.24 C ATOM 225 CD1 LEU A 16 -0.921 4.884 1.293 1.00 0.35 C ATOM 226 CD2 LEU A 16 -1.927 2.740 0.980 1.00 0.64 C ATOM 0 H LEU A 16 0.104 4.318 -1.715 1.00 0.23 H new ATOM 0 HA LEU A 16 -1.979 2.527 -2.088 1.00 0.19 H new ATOM 0 HB2 LEU A 16 -1.996 5.418 -0.981 1.00 0.16 H new ATOM 0 HB3 LEU A 16 -3.173 4.188 -0.565 1.00 0.16 H new ATOM 0 HG LEU A 16 -0.255 3.478 -0.211 1.00 0.24 H new ATOM 0 HD11 LEU A 16 -0.253 4.490 2.060 1.00 0.35 H new ATOM 0 HD12 LEU A 16 -0.457 5.748 0.817 1.00 0.35 H new ATOM 0 HD13 LEU A 16 -1.863 5.185 1.752 1.00 0.35 H new ATOM 0 HD21 LEU A 16 -1.296 2.334 1.770 1.00 0.64 H new ATOM 0 HD22 LEU A 16 -2.832 3.160 1.419 1.00 0.64 H new ATOM 0 HD23 LEU A 16 -2.196 1.945 0.285 1.00 0.64 H new ATOM 238 N GLU A 17 -2.744 5.196 -3.797 1.00 0.39 N ATOM 239 CA GLU A 17 -3.602 5.704 -4.913 1.00 0.49 C ATOM 240 C GLU A 17 -3.410 4.884 -6.221 1.00 0.57 C ATOM 241 O GLU A 17 -4.323 4.322 -6.796 1.00 0.64 O ATOM 242 CB GLU A 17 -3.223 7.205 -5.084 1.00 0.51 C ATOM 243 CG GLU A 17 -3.540 7.996 -3.760 1.00 0.33 C ATOM 244 CD GLU A 17 -3.003 9.422 -3.789 1.00 1.02 C ATOM 245 OE1 GLU A 17 -1.801 9.554 -3.639 1.00 2.03 O ATOM 246 OE2 GLU A 17 -3.834 10.291 -3.959 1.00 1.22 O ATOM 0 H GLU A 17 -2.112 5.898 -3.412 1.00 0.39 H new ATOM 0 HA GLU A 17 -4.662 5.594 -4.682 1.00 0.49 H new ATOM 0 HB2 GLU A 17 -2.164 7.296 -5.327 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -3.779 7.636 -5.917 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -4.619 8.021 -3.605 1.00 0.33 H new ATOM 0 HG3 GLU A 17 -3.108 7.466 -2.911 1.00 0.33 H new ATOM 253 N ASN A 18 -2.191 4.829 -6.674 1.00 0.58 N ATOM 254 CA ASN A 18 -1.812 4.077 -7.920 1.00 0.70 C ATOM 255 C ASN A 18 -2.091 2.564 -7.708 1.00 0.47 C ATOM 256 O ASN A 18 -2.251 1.796 -8.636 1.00 0.41 O ATOM 257 CB ASN A 18 -0.299 4.385 -8.157 1.00 0.84 C ATOM 258 CG ASN A 18 0.343 3.631 -9.314 1.00 2.12 C ATOM 259 OD1 ASN A 18 1.530 3.698 -9.547 1.00 2.61 O ATOM 260 ND2 ASN A 18 -0.331 2.881 -10.105 1.00 3.36 N ATOM 0 H ASN A 18 -1.404 5.291 -6.218 1.00 0.58 H new ATOM 0 HA ASN A 18 -2.390 4.375 -8.795 1.00 0.70 H new ATOM 0 HB2 ASN A 18 -0.186 5.455 -8.334 1.00 0.84 H new ATOM 0 HB3 ASN A 18 0.250 4.153 -7.244 1.00 0.84 H new ATOM 0 HD21 ASN A 18 0.138 2.391 -10.867 1.00 3.36 H new ATOM 0 HD22 ASN A 18 -1.337 2.774 -9.973 1.00 3.36 H new ATOM 267 N TYR A 19 -2.134 2.223 -6.459 1.00 0.35 N ATOM 268 CA TYR A 19 -2.371 0.846 -5.962 1.00 0.18 C ATOM 269 C TYR A 19 -3.596 0.742 -5.030 1.00 0.45 C ATOM 270 O TYR A 19 -3.573 0.145 -3.971 1.00 1.06 O ATOM 271 CB TYR A 19 -1.033 0.448 -5.288 1.00 0.20 C ATOM 272 CG TYR A 19 0.089 0.652 -6.329 1.00 1.05 C ATOM 273 CD1 TYR A 19 0.078 -0.033 -7.521 1.00 2.15 C ATOM 274 CD2 TYR A 19 1.098 1.559 -6.121 1.00 1.68 C ATOM 275 CE1 TYR A 19 1.040 0.192 -8.473 1.00 3.03 C ATOM 276 CE2 TYR A 19 2.055 1.783 -7.075 1.00 2.48 C ATOM 277 CZ TYR A 19 2.031 1.102 -8.253 1.00 3.00 C ATOM 278 OH TYR A 19 2.994 1.342 -9.201 1.00 4.00 O ATOM 0 H TYR A 19 -2.004 2.899 -5.706 1.00 0.35 H new ATOM 0 HA TYR A 19 -2.632 0.157 -6.765 1.00 0.18 H new ATOM 0 HB2 TYR A 19 -0.852 1.060 -4.404 1.00 0.20 H new ATOM 0 HB3 TYR A 19 -1.064 -0.590 -4.956 1.00 0.20 H new ATOM 0 HD1 TYR A 19 -0.699 -0.759 -7.711 1.00 2.15 H new ATOM 0 HD2 TYR A 19 1.138 2.105 -5.190 1.00 1.68 H new ATOM 0 HE1 TYR A 19 1.012 -0.356 -9.403 1.00 3.03 H new ATOM 0 HE2 TYR A 19 2.835 2.506 -6.891 1.00 2.48 H new ATOM 0 HH TYR A 19 2.805 2.191 -9.652 1.00 4.00 H new ATOM 288 N CYS A 20 -4.631 1.376 -5.485 1.00 0.52 N ATOM 289 CA CYS A 20 -5.950 1.410 -4.779 1.00 0.73 C ATOM 290 C CYS A 20 -6.762 0.311 -5.524 1.00 0.64 C ATOM 291 O CYS A 20 -6.138 -0.588 -6.041 1.00 0.61 O ATOM 292 CB CYS A 20 -6.501 2.816 -4.995 1.00 1.12 C ATOM 293 SG CYS A 20 -8.087 3.235 -4.248 1.00 0.75 S ATOM 0 H CYS A 20 -4.623 1.900 -6.360 1.00 0.52 H new ATOM 0 HA CYS A 20 -5.949 1.220 -3.706 1.00 0.73 H new ATOM 0 HB2 CYS A 20 -5.761 3.524 -4.623 1.00 1.12 H new ATOM 0 HB3 CYS A 20 -6.586 2.979 -6.069 1.00 1.12 H new ATOM 298 N ASN A 21 -8.068 0.405 -5.544 1.00 0.78 N ATOM 299 CA ASN A 21 -8.976 -0.579 -6.245 1.00 0.85 C ATOM 300 C ASN A 21 -8.570 -2.028 -6.548 1.00 0.93 C ATOM 301 O ASN A 21 -9.146 -2.838 -5.843 1.00 0.49 O ATOM 302 CB ASN A 21 -9.404 0.141 -7.564 1.00 1.04 C ATOM 303 CG ASN A 21 -8.250 0.896 -8.217 1.00 0.95 C ATOM 304 OD1 ASN A 21 -8.456 1.957 -8.760 1.00 1.16 O ATOM 305 ND2 ASN A 21 -7.046 0.453 -8.222 1.00 0.76 N ATOM 306 OXT ASN A 21 -7.760 -2.248 -7.423 1.00 1.85 O ATOM 0 H ASN A 21 -8.573 1.160 -5.081 1.00 0.78 H new ATOM 0 HA ASN A 21 -9.740 -0.796 -5.499 1.00 0.85 H new ATOM 0 HB2 ASN A 21 -9.796 -0.595 -8.266 1.00 1.04 H new ATOM 0 HB3 ASN A 21 -10.214 0.838 -7.348 1.00 1.04 H new ATOM 0 HD21 ASN A 21 -6.306 0.992 -8.673 1.00 0.76 H new ATOM 0 HD22 ASN A 21 -6.828 -0.438 -7.775 1.00 0.76 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 7.471 13.738 0.633 1.00 3.98 N ATOM 315 CA PHE B 1 7.664 12.705 1.719 1.00 3.40 C ATOM 316 C PHE B 1 7.898 11.361 0.966 1.00 3.26 C ATOM 317 O PHE B 1 7.871 11.417 -0.245 1.00 3.79 O ATOM 318 CB PHE B 1 6.362 12.606 2.611 1.00 2.96 C ATOM 319 CG PHE B 1 5.287 11.949 1.748 1.00 3.13 C ATOM 320 CD1 PHE B 1 4.509 12.675 0.869 1.00 4.41 C ATOM 321 CD2 PHE B 1 5.122 10.584 1.829 1.00 2.50 C ATOM 322 CE1 PHE B 1 3.586 12.029 0.078 1.00 5.14 C ATOM 323 CE2 PHE B 1 4.202 9.944 1.041 1.00 3.32 C ATOM 324 CZ PHE B 1 3.435 10.669 0.164 1.00 4.65 C ATOM 0 H1 PHE B 1 7.759 14.672 0.987 1.00 3.98 H new ATOM 0 H2 PHE B 1 8.052 13.487 -0.192 1.00 3.98 H new ATOM 0 H3 PHE B 1 6.469 13.767 0.356 1.00 3.98 H new ATOM 0 HA PHE B 1 8.494 12.955 2.380 1.00 3.40 H new ATOM 0 HB2 PHE B 1 6.552 12.017 3.508 1.00 2.96 H new ATOM 0 HB3 PHE B 1 6.043 13.595 2.941 1.00 2.96 H new ATOM 0 HD1 PHE B 1 4.624 13.747 0.802 1.00 4.41 H new ATOM 0 HD2 PHE B 1 5.724 10.013 2.520 1.00 2.50 H new ATOM 0 HE1 PHE B 1 2.979 12.595 -0.613 1.00 5.14 H new ATOM 0 HE2 PHE B 1 4.081 8.873 1.110 1.00 3.32 H new ATOM 0 HZ PHE B 1 2.711 10.167 -0.460 1.00 4.65 H new ATOM 336 N VAL B 2 8.119 10.251 1.622 1.00 3.03 N ATOM 337 CA VAL B 2 8.329 8.960 0.860 1.00 3.67 C ATOM 338 C VAL B 2 7.411 7.839 1.402 1.00 3.04 C ATOM 339 O VAL B 2 6.579 7.353 0.669 1.00 4.05 O ATOM 340 CB VAL B 2 9.841 8.557 0.951 1.00 4.77 C ATOM 341 CG1 VAL B 2 10.684 9.581 0.180 1.00 6.38 C ATOM 342 CG2 VAL B 2 10.425 8.489 2.380 1.00 3.94 C ATOM 0 H VAL B 2 8.165 10.171 2.638 1.00 3.03 H new ATOM 0 HA VAL B 2 8.062 9.108 -0.186 1.00 3.67 H new ATOM 0 HB VAL B 2 9.884 7.551 0.535 1.00 4.77 H new ATOM 0 HG11 VAL B 2 11.737 9.305 0.240 1.00 6.38 H new ATOM 0 HG12 VAL B 2 10.372 9.596 -0.864 1.00 6.38 H new ATOM 0 HG13 VAL B 2 10.543 10.570 0.615 1.00 6.38 H new ATOM 0 HG21 VAL B 2 11.475 8.202 2.331 1.00 3.94 H new ATOM 0 HG22 VAL B 2 10.338 9.466 2.856 1.00 3.94 H new ATOM 0 HG23 VAL B 2 9.874 7.751 2.963 1.00 3.94 H new ATOM 352 N ASN B 3 7.610 7.513 2.656 1.00 1.83 N ATOM 353 CA ASN B 3 6.919 6.485 3.525 1.00 1.79 C ATOM 354 C ASN B 3 7.958 5.414 4.016 1.00 1.15 C ATOM 355 O ASN B 3 9.128 5.520 3.717 1.00 1.55 O ATOM 356 CB ASN B 3 5.787 5.863 2.682 1.00 3.68 C ATOM 357 CG ASN B 3 4.707 5.128 3.443 1.00 4.74 C ATOM 358 OD1 ASN B 3 4.919 4.350 4.330 1.00 4.68 O ATOM 359 ND2 ASN B 3 3.472 5.318 3.150 1.00 6.18 N ATOM 0 H ASN B 3 8.335 7.994 3.189 1.00 1.83 H new ATOM 0 HA ASN B 3 6.493 6.935 4.422 1.00 1.79 H new ATOM 0 HB2 ASN B 3 5.316 6.658 2.103 1.00 3.68 H new ATOM 0 HB3 ASN B 3 6.234 5.170 1.969 1.00 3.68 H new ATOM 0 HD21 ASN B 3 2.744 4.820 3.662 1.00 6.18 H new ATOM 0 HD22 ASN B 3 3.219 5.967 2.405 1.00 6.18 H new ATOM 366 N GLN B 4 7.515 4.437 4.751 1.00 1.08 N ATOM 367 CA GLN B 4 8.381 3.340 5.293 1.00 0.40 C ATOM 368 C GLN B 4 7.908 2.015 4.633 1.00 0.56 C ATOM 369 O GLN B 4 7.502 2.028 3.484 1.00 1.60 O ATOM 370 CB GLN B 4 8.186 3.328 6.824 1.00 0.58 C ATOM 371 CG GLN B 4 8.524 4.731 7.434 1.00 0.68 C ATOM 372 CD GLN B 4 8.123 4.846 8.897 1.00 1.51 C ATOM 373 OE1 GLN B 4 7.443 3.930 9.486 1.00 2.36 O flip ATOM 374 NE2 GLN B 4 8.420 5.800 9.566 1.00 2.62 N flip ATOM 0 H GLN B 4 6.534 4.345 5.015 1.00 1.08 H new ATOM 0 HA GLN B 4 9.441 3.475 5.077 1.00 0.40 H new ATOM 0 HB2 GLN B 4 7.157 3.060 7.063 1.00 0.58 H new ATOM 0 HB3 GLN B 4 8.826 2.567 7.272 1.00 0.58 H new ATOM 0 HG2 GLN B 4 9.594 4.916 7.339 1.00 0.68 H new ATOM 0 HG3 GLN B 4 8.015 5.505 6.860 1.00 0.68 H new ATOM 0 HE21 GLN B 4 8.960 6.562 9.156 1.00 2.62 H new ATOM 0 HE22 GLN B 4 8.132 5.847 10.543 1.00 2.62 H new ATOM 383 N HIS B 5 7.969 0.938 5.378 1.00 1.08 N ATOM 384 CA HIS B 5 7.544 -0.384 4.858 1.00 1.19 C ATOM 385 C HIS B 5 6.307 -1.090 5.475 1.00 1.22 C ATOM 386 O HIS B 5 5.979 -1.044 6.648 1.00 1.33 O ATOM 387 CB HIS B 5 8.728 -1.361 4.942 1.00 1.31 C ATOM 388 CG HIS B 5 9.775 -0.863 4.016 1.00 1.06 C ATOM 389 ND1 HIS B 5 9.641 -0.898 2.750 1.00 1.24 N ATOM 390 CD2 HIS B 5 10.999 -0.308 4.241 1.00 0.92 C ATOM 391 CE1 HIS B 5 10.701 -0.403 2.209 1.00 1.11 C ATOM 392 NE2 HIS B 5 11.581 -0.020 3.099 1.00 0.83 N ATOM 0 H HIS B 5 8.303 0.927 6.342 1.00 1.08 H new ATOM 0 HA HIS B 5 7.217 -0.134 3.849 1.00 1.19 H new ATOM 0 HB2 HIS B 5 9.110 -1.415 5.961 1.00 1.31 H new ATOM 0 HB3 HIS B 5 8.416 -2.368 4.664 1.00 1.31 H new ATOM 0 HD1 HIS B 5 8.830 -1.258 2.248 1.00 1.24 H new ATOM 0 HD2 HIS B 5 11.428 -0.131 5.216 1.00 0.92 H new ATOM 0 HE1 HIS B 5 10.847 -0.314 1.143 1.00 1.11 H new ATOM 400 N LEU B 6 5.641 -1.751 4.585 1.00 1.08 N ATOM 401 CA LEU B 6 4.411 -2.535 4.869 1.00 1.06 C ATOM 402 C LEU B 6 4.458 -3.790 3.976 1.00 0.83 C ATOM 403 O LEU B 6 4.726 -3.662 2.806 1.00 1.88 O ATOM 404 CB LEU B 6 3.180 -1.637 4.555 1.00 1.00 C ATOM 405 CG LEU B 6 3.351 -0.196 5.062 1.00 1.15 C ATOM 406 CD1 LEU B 6 4.025 0.647 4.004 1.00 1.00 C ATOM 407 CD2 LEU B 6 1.997 0.425 5.326 1.00 1.02 C ATOM 0 H LEU B 6 5.918 -1.782 3.604 1.00 1.08 H new ATOM 0 HA LEU B 6 4.339 -2.846 5.911 1.00 1.06 H new ATOM 0 HB2 LEU B 6 3.012 -1.621 3.478 1.00 1.00 H new ATOM 0 HB3 LEU B 6 2.291 -2.074 5.010 1.00 1.00 H new ATOM 0 HG LEU B 6 3.948 -0.229 5.973 1.00 1.15 H new ATOM 0 HD11 LEU B 6 4.142 1.667 4.371 1.00 1.00 H new ATOM 0 HD12 LEU B 6 5.005 0.229 3.775 1.00 1.00 H new ATOM 0 HD13 LEU B 6 3.414 0.655 3.101 1.00 1.00 H new ATOM 0 HD21 LEU B 6 2.129 1.446 5.685 1.00 1.02 H new ATOM 0 HD22 LEU B 6 1.416 0.437 4.404 1.00 1.02 H new ATOM 0 HD23 LEU B 6 1.469 -0.159 6.080 1.00 1.02 H new ATOM 419 N CYS B 7 4.215 -4.955 4.514 1.00 1.38 N ATOM 420 CA CYS B 7 4.234 -6.204 3.706 1.00 1.03 C ATOM 421 C CYS B 7 2.945 -7.053 3.912 1.00 1.30 C ATOM 422 O CYS B 7 2.279 -7.443 2.974 1.00 2.28 O ATOM 423 CB CYS B 7 5.515 -6.977 4.082 1.00 1.17 C ATOM 424 SG CYS B 7 6.115 -7.994 2.715 1.00 1.72 S ATOM 0 H CYS B 7 4.000 -5.094 5.501 1.00 1.38 H new ATOM 0 HA CYS B 7 4.246 -5.965 2.643 1.00 1.03 H new ATOM 0 HB2 CYS B 7 6.291 -6.271 4.377 1.00 1.17 H new ATOM 0 HB3 CYS B 7 5.316 -7.611 4.946 1.00 1.17 H new ATOM 429 N GLY B 8 2.622 -7.319 5.153 1.00 1.04 N ATOM 430 CA GLY B 8 1.379 -8.128 5.497 1.00 1.06 C ATOM 431 C GLY B 8 0.326 -7.181 6.095 1.00 0.96 C ATOM 432 O GLY B 8 -0.242 -6.401 5.356 1.00 0.99 O ATOM 0 H GLY B 8 3.164 -7.013 5.961 1.00 1.04 H new ATOM 0 HA2 GLY B 8 0.986 -8.615 4.605 1.00 1.06 H new ATOM 0 HA3 GLY B 8 1.626 -8.916 6.208 1.00 1.06 H new ATOM 436 N SER B 9 0.088 -7.247 7.385 1.00 0.82 N ATOM 437 CA SER B 9 -0.937 -6.330 8.046 1.00 0.68 C ATOM 438 C SER B 9 -0.787 -4.890 7.553 1.00 0.61 C ATOM 439 O SER B 9 -1.485 -4.465 6.661 1.00 0.60 O ATOM 440 CB SER B 9 -0.763 -6.351 9.600 1.00 0.60 C ATOM 441 OG SER B 9 0.653 -6.274 9.828 1.00 1.08 O ATOM 0 H SER B 9 0.554 -7.894 8.022 1.00 0.82 H new ATOM 0 HA SER B 9 -1.928 -6.698 7.778 1.00 0.68 H new ATOM 0 HB2 SER B 9 -1.282 -5.512 10.064 1.00 0.60 H new ATOM 0 HB3 SER B 9 -1.181 -7.261 10.030 1.00 0.60 H new ATOM 0 HG SER B 9 0.835 -5.622 10.537 1.00 1.08 H new ATOM 447 N HIS B 10 0.140 -4.212 8.161 1.00 0.67 N ATOM 448 CA HIS B 10 0.505 -2.786 7.872 1.00 0.62 C ATOM 449 C HIS B 10 0.154 -2.371 6.419 1.00 0.58 C ATOM 450 O HIS B 10 -0.409 -1.341 6.115 1.00 0.47 O ATOM 451 CB HIS B 10 2.043 -2.660 8.165 1.00 0.80 C ATOM 452 CG HIS B 10 2.378 -1.239 8.576 1.00 0.38 C ATOM 453 ND1 HIS B 10 3.469 -0.589 8.326 1.00 0.23 N ATOM 454 CD2 HIS B 10 1.605 -0.362 9.301 1.00 0.73 C ATOM 455 CE1 HIS B 10 3.381 0.597 8.852 1.00 0.49 C ATOM 456 NE2 HIS B 10 2.239 0.779 9.466 1.00 0.94 N ATOM 0 H HIS B 10 0.706 -4.618 8.906 1.00 0.67 H new ATOM 0 HA HIS B 10 -0.070 -2.106 8.501 1.00 0.62 H new ATOM 0 HB2 HIS B 10 2.329 -3.353 8.956 1.00 0.80 H new ATOM 0 HB3 HIS B 10 2.614 -2.935 7.278 1.00 0.80 H new ATOM 0 HD1 HIS B 10 4.267 -0.948 7.802 1.00 0.23 H new ATOM 0 HD2 HIS B 10 0.618 -0.579 9.681 1.00 0.73 H new ATOM 0 HE1 HIS B 10 4.158 1.344 8.790 1.00 0.49 H new ATOM 464 N LEU B 11 0.514 -3.260 5.538 1.00 0.73 N ATOM 465 CA LEU B 11 0.284 -3.062 4.075 1.00 0.74 C ATOM 466 C LEU B 11 -1.194 -3.124 3.680 1.00 0.64 C ATOM 467 O LEU B 11 -1.775 -2.134 3.249 1.00 0.58 O ATOM 468 CB LEU B 11 1.125 -4.159 3.350 1.00 0.83 C ATOM 469 CG LEU B 11 1.163 -3.904 1.852 1.00 0.86 C ATOM 470 CD1 LEU B 11 2.222 -4.769 1.227 1.00 0.98 C ATOM 471 CD2 LEU B 11 -0.117 -4.412 1.161 1.00 0.89 C ATOM 0 H LEU B 11 0.971 -4.141 5.775 1.00 0.73 H new ATOM 0 HA LEU B 11 0.596 -2.060 3.781 1.00 0.74 H new ATOM 0 HB2 LEU B 11 2.140 -4.169 3.748 1.00 0.83 H new ATOM 0 HB3 LEU B 11 0.696 -5.142 3.546 1.00 0.83 H new ATOM 0 HG LEU B 11 1.314 -2.831 1.731 1.00 0.86 H new ATOM 0 HD11 LEU B 11 2.252 -4.588 0.152 1.00 0.98 H new ATOM 0 HD12 LEU B 11 3.192 -4.529 1.662 1.00 0.98 H new ATOM 0 HD13 LEU B 11 1.991 -5.818 1.412 1.00 0.98 H new ATOM 0 HD21 LEU B 11 -0.056 -4.214 0.091 1.00 0.89 H new ATOM 0 HD22 LEU B 11 -0.218 -5.485 1.326 1.00 0.89 H new ATOM 0 HD23 LEU B 11 -0.983 -3.898 1.577 1.00 0.89 H new ATOM 483 N VAL B 12 -1.763 -4.291 3.848 1.00 0.65 N ATOM 484 CA VAL B 12 -3.209 -4.453 3.476 1.00 0.58 C ATOM 485 C VAL B 12 -3.987 -3.349 4.184 1.00 0.50 C ATOM 486 O VAL B 12 -4.822 -2.712 3.597 1.00 0.53 O ATOM 487 CB VAL B 12 -3.688 -5.895 3.900 1.00 0.61 C ATOM 488 CG1 VAL B 12 -4.005 -6.045 5.396 1.00 2.21 C ATOM 489 CG2 VAL B 12 -4.959 -6.231 3.123 1.00 2.38 C ATOM 0 H VAL B 12 -1.305 -5.124 4.218 1.00 0.65 H new ATOM 0 HA VAL B 12 -3.372 -4.363 2.402 1.00 0.58 H new ATOM 0 HB VAL B 12 -2.859 -6.568 3.679 1.00 0.61 H new ATOM 0 HG11 VAL B 12 -4.326 -7.067 5.599 1.00 2.21 H new ATOM 0 HG12 VAL B 12 -3.113 -5.822 5.981 1.00 2.21 H new ATOM 0 HG13 VAL B 12 -4.801 -5.353 5.670 1.00 2.21 H new ATOM 0 HG21 VAL B 12 -5.305 -7.226 3.404 1.00 2.38 H new ATOM 0 HG22 VAL B 12 -5.732 -5.499 3.356 1.00 2.38 H new ATOM 0 HG23 VAL B 12 -4.748 -6.209 2.054 1.00 2.38 H new ATOM 499 N GLU B 13 -3.646 -3.174 5.421 1.00 0.43 N ATOM 500 CA GLU B 13 -4.209 -2.172 6.373 1.00 0.43 C ATOM 501 C GLU B 13 -4.140 -0.783 5.664 1.00 0.41 C ATOM 502 O GLU B 13 -5.133 -0.187 5.283 1.00 0.41 O ATOM 503 CB GLU B 13 -3.289 -2.449 7.556 1.00 0.68 C ATOM 504 CG GLU B 13 -3.586 -1.783 8.884 1.00 0.66 C ATOM 505 CD GLU B 13 -2.519 -2.279 9.872 1.00 1.24 C ATOM 506 OE1 GLU B 13 -2.510 -3.477 10.109 1.00 1.40 O ATOM 507 OE2 GLU B 13 -1.771 -1.438 10.322 1.00 2.42 O ATOM 0 H GLU B 13 -2.923 -3.747 5.856 1.00 0.43 H new ATOM 0 HA GLU B 13 -5.250 -2.209 6.694 1.00 0.43 H new ATOM 0 HB2 GLU B 13 -3.280 -3.526 7.722 1.00 0.68 H new ATOM 0 HB3 GLU B 13 -2.279 -2.163 7.262 1.00 0.68 H new ATOM 0 HG2 GLU B 13 -3.552 -0.698 8.789 1.00 0.66 H new ATOM 0 HG3 GLU B 13 -4.586 -2.041 9.232 1.00 0.66 H new ATOM 514 N ALA B 14 -2.954 -0.282 5.484 1.00 0.35 N ATOM 515 CA ALA B 14 -2.747 1.035 4.802 1.00 0.32 C ATOM 516 C ALA B 14 -3.655 1.220 3.585 1.00 0.37 C ATOM 517 O ALA B 14 -4.471 2.108 3.493 1.00 0.37 O ATOM 518 CB ALA B 14 -1.346 1.102 4.335 1.00 0.23 C ATOM 0 H ALA B 14 -2.093 -0.738 5.787 1.00 0.35 H new ATOM 0 HA ALA B 14 -2.984 1.818 5.522 1.00 0.32 H new ATOM 0 HB1 ALA B 14 -1.174 2.055 3.835 1.00 0.23 H new ATOM 0 HB2 ALA B 14 -0.673 1.014 5.188 1.00 0.23 H new ATOM 0 HB3 ALA B 14 -1.156 0.287 3.637 1.00 0.23 H new ATOM 524 N LEU B 15 -3.449 0.314 2.677 1.00 0.46 N ATOM 525 CA LEU B 15 -4.197 0.282 1.406 1.00 0.65 C ATOM 526 C LEU B 15 -5.702 0.344 1.736 1.00 0.45 C ATOM 527 O LEU B 15 -6.420 1.232 1.326 1.00 0.38 O ATOM 528 CB LEU B 15 -3.555 -0.988 0.781 1.00 1.02 C ATOM 529 CG LEU B 15 -2.150 -0.523 0.194 1.00 0.59 C ATOM 530 CD1 LEU B 15 -1.199 -1.677 0.108 1.00 1.26 C ATOM 531 CD2 LEU B 15 -2.295 0.005 -1.225 1.00 0.39 C ATOM 0 H LEU B 15 -2.763 -0.434 2.774 1.00 0.46 H new ATOM 0 HA LEU B 15 -4.137 1.094 0.682 1.00 0.65 H new ATOM 0 HB2 LEU B 15 -3.426 -1.769 1.530 1.00 1.02 H new ATOM 0 HB3 LEU B 15 -4.189 -1.400 -0.004 1.00 1.02 H new ATOM 0 HG LEU B 15 -1.779 0.251 0.866 1.00 0.59 H new ATOM 0 HD11 LEU B 15 -0.246 -1.334 -0.296 1.00 1.26 H new ATOM 0 HD12 LEU B 15 -1.042 -2.094 1.103 1.00 1.26 H new ATOM 0 HD13 LEU B 15 -1.615 -2.444 -0.546 1.00 1.26 H new ATOM 0 HD21 LEU B 15 -1.319 0.315 -1.599 1.00 0.39 H new ATOM 0 HD22 LEU B 15 -2.697 -0.780 -1.866 1.00 0.39 H new ATOM 0 HD23 LEU B 15 -2.973 0.859 -1.228 1.00 0.39 H new ATOM 543 N TYR B 16 -6.116 -0.607 2.499 1.00 0.39 N ATOM 544 CA TYR B 16 -7.515 -0.777 2.977 1.00 0.30 C ATOM 545 C TYR B 16 -8.300 0.482 3.397 1.00 0.25 C ATOM 546 O TYR B 16 -9.401 0.791 2.977 1.00 0.18 O ATOM 547 CB TYR B 16 -7.503 -1.699 4.204 1.00 0.35 C ATOM 548 CG TYR B 16 -7.749 -3.173 4.070 1.00 0.86 C ATOM 549 CD1 TYR B 16 -8.146 -3.810 2.932 1.00 1.22 C ATOM 550 CD2 TYR B 16 -7.548 -3.893 5.220 1.00 1.65 C ATOM 551 CE1 TYR B 16 -8.341 -5.170 2.954 1.00 1.87 C ATOM 552 CE2 TYR B 16 -7.742 -5.245 5.244 1.00 2.33 C ATOM 553 CZ TYR B 16 -8.141 -5.900 4.110 1.00 2.34 C ATOM 554 OH TYR B 16 -8.331 -7.260 4.139 1.00 3.09 O ATOM 0 H TYR B 16 -5.492 -1.337 2.842 1.00 0.39 H new ATOM 0 HA TYR B 16 -8.029 -1.164 2.097 1.00 0.30 H new ATOM 0 HB2 TYR B 16 -6.530 -1.581 4.682 1.00 0.35 H new ATOM 0 HB3 TYR B 16 -8.249 -1.314 4.899 1.00 0.35 H new ATOM 0 HD1 TYR B 16 -8.306 -3.251 2.022 1.00 1.22 H new ATOM 0 HD2 TYR B 16 -7.232 -3.384 6.119 1.00 1.65 H new ATOM 0 HE1 TYR B 16 -8.656 -5.676 2.053 1.00 1.87 H new ATOM 0 HE2 TYR B 16 -7.581 -5.797 6.158 1.00 2.33 H new ATOM 0 HH TYR B 16 -8.141 -7.598 5.039 1.00 3.09 H new ATOM 564 N LEU B 17 -7.634 1.154 4.271 1.00 0.32 N ATOM 565 CA LEU B 17 -8.171 2.421 4.870 1.00 0.30 C ATOM 566 C LEU B 17 -7.895 3.640 4.060 1.00 0.34 C ATOM 567 O LEU B 17 -8.755 4.483 3.900 1.00 0.35 O ATOM 568 CB LEU B 17 -7.551 2.714 6.234 1.00 0.31 C ATOM 569 CG LEU B 17 -7.188 1.472 6.928 1.00 0.94 C ATOM 570 CD1 LEU B 17 -6.439 1.796 8.216 1.00 0.95 C ATOM 571 CD2 LEU B 17 -8.421 0.639 7.280 1.00 1.73 C ATOM 0 H LEU B 17 -6.713 0.884 4.615 1.00 0.32 H new ATOM 0 HA LEU B 17 -9.243 2.233 4.926 1.00 0.30 H new ATOM 0 HB2 LEU B 17 -6.665 3.336 6.108 1.00 0.31 H new ATOM 0 HB3 LEU B 17 -8.255 3.282 6.842 1.00 0.31 H new ATOM 0 HG LEU B 17 -6.557 0.895 6.252 1.00 0.94 H new ATOM 0 HD11 LEU B 17 -6.173 0.870 8.725 1.00 0.95 H new ATOM 0 HD12 LEU B 17 -5.532 2.353 7.979 1.00 0.95 H new ATOM 0 HD13 LEU B 17 -7.075 2.397 8.865 1.00 0.95 H new ATOM 0 HD21 LEU B 17 -8.111 -0.272 7.792 1.00 1.73 H new ATOM 0 HD22 LEU B 17 -9.076 1.217 7.932 1.00 1.73 H new ATOM 0 HD23 LEU B 17 -8.956 0.377 6.367 1.00 1.73 H new ATOM 583 N VAL B 18 -6.696 3.710 3.563 1.00 0.41 N ATOM 584 CA VAL B 18 -6.398 4.913 2.782 1.00 0.46 C ATOM 585 C VAL B 18 -7.238 4.957 1.491 1.00 0.41 C ATOM 586 O VAL B 18 -7.852 5.938 1.126 1.00 0.41 O ATOM 587 CB VAL B 18 -4.873 4.955 2.437 1.00 0.53 C ATOM 588 CG1 VAL B 18 -4.578 6.191 1.547 1.00 0.55 C ATOM 589 CG2 VAL B 18 -4.054 5.154 3.724 1.00 0.58 C ATOM 0 H VAL B 18 -5.950 3.021 3.660 1.00 0.41 H new ATOM 0 HA VAL B 18 -6.656 5.786 3.381 1.00 0.46 H new ATOM 0 HB VAL B 18 -4.611 4.023 1.936 1.00 0.53 H new ATOM 0 HG11 VAL B 18 -3.515 6.221 1.306 1.00 0.55 H new ATOM 0 HG12 VAL B 18 -5.157 6.123 0.626 1.00 0.55 H new ATOM 0 HG13 VAL B 18 -4.854 7.099 2.083 1.00 0.55 H new ATOM 0 HG21 VAL B 18 -2.992 5.183 3.479 1.00 0.58 H new ATOM 0 HG22 VAL B 18 -4.343 6.092 4.197 1.00 0.58 H new ATOM 0 HG23 VAL B 18 -4.246 4.328 4.409 1.00 0.58 H new ATOM 599 N CYS B 19 -7.205 3.832 0.843 1.00 0.42 N ATOM 600 CA CYS B 19 -7.932 3.613 -0.446 1.00 0.41 C ATOM 601 C CYS B 19 -8.497 2.200 -0.557 1.00 0.57 C ATOM 602 O CYS B 19 -8.594 1.689 -1.650 1.00 1.11 O ATOM 603 CB CYS B 19 -6.938 3.857 -1.529 1.00 0.40 C ATOM 604 SG CYS B 19 -7.544 4.719 -2.999 1.00 0.78 S ATOM 0 H CYS B 19 -6.683 3.017 1.164 1.00 0.42 H new ATOM 0 HA CYS B 19 -8.787 4.286 -0.514 1.00 0.41 H new ATOM 0 HB2 CYS B 19 -6.112 4.433 -1.111 1.00 0.40 H new ATOM 0 HB3 CYS B 19 -6.530 2.896 -1.841 1.00 0.40 H new ATOM 609 N GLY B 20 -8.886 1.547 0.494 1.00 0.21 N ATOM 610 CA GLY B 20 -9.423 0.156 0.264 1.00 0.26 C ATOM 611 C GLY B 20 -10.859 0.219 -0.050 1.00 0.27 C ATOM 612 O GLY B 20 -11.207 -0.018 -1.184 1.00 0.63 O ATOM 0 H GLY B 20 -8.865 1.879 1.458 1.00 0.21 H new ATOM 0 HA2 GLY B 20 -8.884 -0.321 -0.554 1.00 0.26 H new ATOM 0 HA3 GLY B 20 -9.262 -0.457 1.151 1.00 0.26 H new ATOM 616 N GLU B 21 -11.588 0.546 0.979 1.00 0.44 N ATOM 617 CA GLU B 21 -13.085 0.685 0.924 1.00 0.47 C ATOM 618 C GLU B 21 -13.607 0.527 -0.546 1.00 0.68 C ATOM 619 O GLU B 21 -14.005 -0.556 -0.935 1.00 2.01 O ATOM 620 CB GLU B 21 -13.290 2.065 1.601 1.00 0.38 C ATOM 621 CG GLU B 21 -14.788 2.505 1.471 1.00 0.95 C ATOM 622 CD GLU B 21 -14.897 3.895 0.866 1.00 2.02 C ATOM 623 OE1 GLU B 21 -14.462 3.997 -0.265 1.00 3.02 O ATOM 624 OE2 GLU B 21 -15.400 4.749 1.563 1.00 2.39 O ATOM 0 H GLU B 21 -11.195 0.733 1.902 1.00 0.44 H new ATOM 0 HA GLU B 21 -13.668 -0.081 1.435 1.00 0.47 H new ATOM 0 HB2 GLU B 21 -13.008 2.010 2.652 1.00 0.38 H new ATOM 0 HB3 GLU B 21 -12.642 2.808 1.136 1.00 0.38 H new ATOM 0 HG2 GLU B 21 -15.328 1.791 0.849 1.00 0.95 H new ATOM 0 HG3 GLU B 21 -15.261 2.494 2.453 1.00 0.95 H new ATOM 631 N ARG B 22 -13.588 1.582 -1.313 1.00 0.69 N ATOM 632 CA ARG B 22 -14.042 1.529 -2.744 1.00 0.70 C ATOM 633 C ARG B 22 -13.727 0.205 -3.588 1.00 0.71 C ATOM 634 O ARG B 22 -14.584 -0.198 -4.350 1.00 0.81 O ATOM 635 CB ARG B 22 -13.467 2.870 -3.446 1.00 0.99 C ATOM 636 CG ARG B 22 -12.382 3.704 -2.706 1.00 1.65 C ATOM 637 CD ARG B 22 -11.134 2.930 -2.530 1.00 1.84 C ATOM 638 NE ARG B 22 -10.619 2.643 -3.912 1.00 0.88 N ATOM 639 CZ ARG B 22 -10.622 1.473 -4.363 1.00 1.35 C ATOM 640 NH1 ARG B 22 -9.858 0.682 -3.796 1.00 2.34 N ATOM 641 NH2 ARG B 22 -11.367 1.182 -5.321 1.00 1.98 N ATOM 0 H ARG B 22 -13.271 2.502 -1.007 1.00 0.69 H new ATOM 0 HA ARG B 22 -15.131 1.482 -2.734 1.00 0.70 H new ATOM 0 HB2 ARG B 22 -13.058 2.584 -4.415 1.00 0.99 H new ATOM 0 HB3 ARG B 22 -14.313 3.529 -3.639 1.00 0.99 H new ATOM 0 HG2 ARG B 22 -12.172 4.613 -3.270 1.00 1.65 H new ATOM 0 HG3 ARG B 22 -12.760 4.014 -1.732 1.00 1.65 H new ATOM 0 HD2 ARG B 22 -10.403 3.496 -1.952 1.00 1.84 H new ATOM 0 HD3 ARG B 22 -11.323 2.005 -1.985 1.00 1.84 H new ATOM 0 HE ARG B 22 -10.264 3.406 -4.488 1.00 0.88 H new ATOM 0 HH11 ARG B 22 -9.281 1.000 -3.017 1.00 2.34 H new ATOM 0 HH12 ARG B 22 -9.805 -0.288 -4.107 1.00 2.34 H new ATOM 0 HH21 ARG B 22 -11.969 1.894 -5.733 1.00 1.98 H new ATOM 0 HH22 ARG B 22 -11.373 0.232 -5.692 1.00 1.98 H new ATOM 655 N GLY B 23 -12.583 -0.465 -3.542 1.00 0.66 N ATOM 656 CA GLY B 23 -12.366 -1.734 -4.366 1.00 0.78 C ATOM 657 C GLY B 23 -11.152 -2.415 -3.750 1.00 0.76 C ATOM 658 O GLY B 23 -10.388 -1.667 -3.179 1.00 1.49 O ATOM 0 H GLY B 23 -11.784 -0.192 -2.969 1.00 0.66 H new ATOM 0 HA2 GLY B 23 -13.242 -2.382 -4.327 1.00 0.78 H new ATOM 0 HA3 GLY B 23 -12.192 -1.496 -5.415 1.00 0.78 H new ATOM 662 N PHE B 24 -10.928 -3.697 -3.807 1.00 0.91 N ATOM 663 CA PHE B 24 -9.659 -4.154 -3.136 1.00 0.89 C ATOM 664 C PHE B 24 -8.836 -5.322 -3.777 1.00 1.19 C ATOM 665 O PHE B 24 -9.333 -6.189 -4.472 1.00 2.04 O ATOM 666 CB PHE B 24 -10.019 -4.498 -1.660 1.00 1.04 C ATOM 667 CG PHE B 24 -8.729 -4.102 -0.955 1.00 0.91 C ATOM 668 CD1 PHE B 24 -8.441 -2.762 -0.867 1.00 1.08 C ATOM 669 CD2 PHE B 24 -7.840 -5.018 -0.461 1.00 1.04 C ATOM 670 CE1 PHE B 24 -7.279 -2.328 -0.301 1.00 1.05 C ATOM 671 CE2 PHE B 24 -6.672 -4.591 0.108 1.00 0.87 C ATOM 672 CZ PHE B 24 -6.402 -3.250 0.182 1.00 0.66 C ATOM 0 H PHE B 24 -11.510 -4.408 -4.249 1.00 0.91 H new ATOM 0 HA PHE B 24 -8.969 -3.318 -3.253 1.00 0.89 H new ATOM 0 HB2 PHE B 24 -10.878 -3.931 -1.301 1.00 1.04 H new ATOM 0 HB3 PHE B 24 -10.256 -5.554 -1.527 1.00 1.04 H new ATOM 0 HD1 PHE B 24 -9.146 -2.041 -1.252 1.00 1.08 H new ATOM 0 HD2 PHE B 24 -8.060 -6.074 -0.520 1.00 1.04 H new ATOM 0 HE1 PHE B 24 -7.059 -1.273 -0.237 1.00 1.05 H new ATOM 0 HE2 PHE B 24 -5.965 -5.308 0.498 1.00 0.87 H new ATOM 0 HZ PHE B 24 -5.477 -2.919 0.631 1.00 0.66 H new ATOM 682 N TYR B 25 -7.574 -5.288 -3.453 1.00 0.56 N ATOM 683 CA TYR B 25 -6.512 -6.252 -3.908 1.00 0.67 C ATOM 684 C TYR B 25 -5.856 -7.130 -2.797 1.00 0.31 C ATOM 685 O TYR B 25 -6.199 -7.100 -1.634 1.00 1.55 O ATOM 686 CB TYR B 25 -5.451 -5.374 -4.648 1.00 1.03 C ATOM 687 CG TYR B 25 -5.242 -4.098 -3.817 1.00 1.27 C ATOM 688 CD1 TYR B 25 -6.102 -3.040 -4.038 1.00 2.65 C ATOM 689 CD2 TYR B 25 -4.258 -3.976 -2.850 1.00 0.74 C ATOM 690 CE1 TYR B 25 -5.978 -1.891 -3.305 1.00 3.41 C ATOM 691 CE2 TYR B 25 -4.152 -2.799 -2.118 1.00 1.35 C ATOM 692 CZ TYR B 25 -5.027 -1.769 -2.368 1.00 2.77 C ATOM 693 OH TYR B 25 -4.996 -0.563 -1.725 1.00 3.73 O ATOM 0 H TYR B 25 -7.201 -4.567 -2.836 1.00 0.56 H new ATOM 0 HA TYR B 25 -6.975 -7.005 -4.545 1.00 0.67 H new ATOM 0 HB2 TYR B 25 -4.513 -5.918 -4.757 1.00 1.03 H new ATOM 0 HB3 TYR B 25 -5.793 -5.125 -5.652 1.00 1.03 H new ATOM 0 HD1 TYR B 25 -6.873 -3.120 -4.790 1.00 2.65 H new ATOM 0 HD2 TYR B 25 -3.575 -4.792 -2.665 1.00 0.74 H new ATOM 0 HE1 TYR B 25 -6.657 -1.070 -3.484 1.00 3.41 H new ATOM 0 HE2 TYR B 25 -3.390 -2.695 -1.360 1.00 1.35 H new ATOM 0 HH TYR B 25 -4.646 0.122 -2.332 1.00 3.73 H new ATOM 703 N THR B 26 -4.891 -7.917 -3.188 1.00 1.17 N ATOM 704 CA THR B 26 -4.169 -8.831 -2.207 1.00 0.98 C ATOM 705 C THR B 26 -2.629 -8.700 -2.131 1.00 0.91 C ATOM 706 O THR B 26 -1.929 -9.163 -3.011 1.00 1.25 O ATOM 707 CB THR B 26 -4.525 -10.295 -2.550 1.00 1.50 C ATOM 708 OG1 THR B 26 -4.060 -10.522 -3.875 1.00 1.99 O ATOM 709 CG2 THR B 26 -6.034 -10.433 -2.725 1.00 1.43 C ATOM 0 H THR B 26 -4.557 -7.979 -4.150 1.00 1.17 H new ATOM 0 HA THR B 26 -4.519 -8.515 -1.224 1.00 0.98 H new ATOM 0 HB THR B 26 -4.120 -10.949 -1.777 1.00 1.50 H new ATOM 0 HG1 THR B 26 -4.262 -11.444 -4.139 1.00 1.99 H new ATOM 0 HG21 THR B 26 -6.279 -11.467 -2.967 1.00 1.43 H new ATOM 0 HG22 THR B 26 -6.535 -10.148 -1.800 1.00 1.43 H new ATOM 0 HG23 THR B 26 -6.367 -9.783 -3.534 1.00 1.43 H new ATOM 717 N PRO B 27 -2.118 -8.060 -1.100 1.00 0.89 N ATOM 718 CA PRO B 27 -0.757 -8.341 -0.527 1.00 1.73 C ATOM 719 C PRO B 27 -0.015 -9.672 -0.905 1.00 1.43 C ATOM 720 O PRO B 27 -0.631 -10.666 -1.233 1.00 1.70 O ATOM 721 CB PRO B 27 -1.020 -8.174 0.989 1.00 2.79 C ATOM 722 CG PRO B 27 -2.377 -7.373 1.101 1.00 1.92 C ATOM 723 CD PRO B 27 -2.778 -6.974 -0.327 1.00 0.55 C ATOM 0 HA PRO B 27 -0.021 -7.666 -0.964 1.00 1.73 H new ATOM 0 HB2 PRO B 27 -1.095 -9.143 1.482 1.00 2.79 H new ATOM 0 HB3 PRO B 27 -0.205 -7.633 1.471 1.00 2.79 H new ATOM 0 HG2 PRO B 27 -3.151 -7.987 1.562 1.00 1.92 H new ATOM 0 HG3 PRO B 27 -2.254 -6.490 1.729 1.00 1.92 H new ATOM 0 HD2 PRO B 27 -3.859 -6.962 -0.467 1.00 0.55 H new ATOM 0 HD3 PRO B 27 -2.410 -5.985 -0.601 1.00 0.55 H new ATOM 731 N LYS B 28 1.291 -9.593 -0.822 1.00 1.79 N ATOM 732 CA LYS B 28 2.359 -10.652 -1.108 1.00 1.66 C ATOM 733 C LYS B 28 3.447 -9.997 -2.022 1.00 1.26 C ATOM 734 O LYS B 28 3.084 -9.347 -2.975 1.00 0.63 O ATOM 735 CB LYS B 28 1.749 -11.946 -1.841 1.00 1.53 C ATOM 736 CG LYS B 28 1.645 -11.873 -3.399 1.00 1.14 C ATOM 737 CD LYS B 28 0.853 -10.633 -3.932 1.00 1.50 C ATOM 738 CE LYS B 28 -0.412 -10.997 -4.712 1.00 1.62 C ATOM 739 NZ LYS B 28 -1.416 -11.517 -3.742 1.00 2.15 N ATOM 0 H LYS B 28 1.726 -8.719 -0.527 1.00 1.79 H new ATOM 0 HA LYS B 28 2.782 -10.990 -0.162 1.00 1.66 H new ATOM 0 HB2 LYS B 28 2.362 -12.809 -1.579 1.00 1.53 H new ATOM 0 HB3 LYS B 28 0.752 -12.129 -1.439 1.00 1.53 H new ATOM 0 HG2 LYS B 28 2.651 -11.855 -3.819 1.00 1.14 H new ATOM 0 HG3 LYS B 28 1.164 -12.781 -3.763 1.00 1.14 H new ATOM 0 HD2 LYS B 28 0.579 -9.999 -3.089 1.00 1.50 H new ATOM 0 HD3 LYS B 28 1.508 -10.044 -4.574 1.00 1.50 H new ATOM 0 HE2 LYS B 28 -0.803 -10.123 -5.234 1.00 1.62 H new ATOM 0 HE3 LYS B 28 -0.190 -11.748 -5.470 1.00 1.62 H new ATOM 0 HZ1 LYS B 28 -1.797 -12.421 -4.088 1.00 2.15 H new ATOM 0 HZ2 LYS B 28 -0.962 -11.664 -2.818 1.00 2.15 H new ATOM 0 HZ3 LYS B 28 -2.191 -10.830 -3.642 1.00 2.15 H new ATOM 753 N THR B 29 4.706 -10.162 -1.738 1.00 1.76 N ATOM 754 CA THR B 29 5.806 -9.567 -2.549 1.00 1.44 C ATOM 755 C THR B 29 6.720 -10.658 -3.126 1.00 2.24 C ATOM 756 O THR B 29 7.298 -10.369 -4.159 1.00 2.53 O ATOM 757 CB THR B 29 6.660 -8.579 -1.666 1.00 1.93 C ATOM 758 OG1 THR B 29 7.516 -7.926 -2.585 1.00 3.02 O ATOM 759 CG2 THR B 29 7.711 -9.254 -0.817 1.00 2.39 C ATOM 760 OXT THR B 29 6.793 -11.701 -2.493 1.00 2.80 O ATOM 0 H THR B 29 5.032 -10.709 -0.942 1.00 1.76 H new ATOM 0 HA THR B 29 5.353 -9.019 -3.376 1.00 1.44 H new ATOM 0 HB THR B 29 5.953 -8.009 -1.063 1.00 1.93 H new ATOM 0 HG1 THR B 29 7.627 -8.485 -3.382 1.00 3.02 H new ATOM 0 HG21 THR B 29 8.252 -8.502 -0.242 1.00 2.39 H new ATOM 0 HG22 THR B 29 7.232 -9.957 -0.136 1.00 2.39 H new ATOM 0 HG23 THR B 29 8.409 -9.790 -1.460 1.00 2.39 H new TER 768 THR B 29