USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 480 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 33 LYS NZ :NH3+ -159:sc= -0.85 (180deg=-1.13) USER MOD Set 1.2: A 37 GLN : amide:sc= -0.0148 K(o=-0.86,f=-0.15) USER MOD Single : A 1 LEU N :NH3+ -107:sc= 0.135 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 112:sc= 0.0145 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.108 USER MOD Single : A 7 THR OG1 : rot 32:sc= 0.282 USER MOD Single : A 8 TYR OH : rot -12:sc= 0.0532 USER MOD Single : A 9 LYS NZ :NH3+ 138:sc= -0.821 (180deg=-2.2) USER MOD Single : A 13 ASN : amide:sc= -0.0457 K(o=-0.046,f=0.53) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -139:sc= 0.586 (180deg=-0.415) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -140:sc= -0.0694 USER MOD Single : A 30 THR OG1 : rot 86:sc= 0.303 USER MOD Single : A 36 LYS NZ :NH3+ 147:sc= -0.417 (180deg=-0.776) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.0354 K(o=-0.035,f=-0.78) USER MOD Single : A 42 ASN : amide:sc= -0.335 K(o=-0.34,f=-2.5) USER MOD Single : A 49 THR OG1 : rot 81:sc= 0.441 USER MOD Single : A 50 TYR OH : rot -139:sc= 0.437 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 158:sc= -0.0562 (180deg=-0.549) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.779 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 106:sc= 0.0292 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 11.945 3.310 1.094 1.00 2.21 N ATOM 2 CA LEU A 1 11.492 4.445 0.233 1.00 1.66 C ATOM 3 C LEU A 1 10.540 3.881 -0.845 1.00 1.48 C ATOM 4 O LEU A 1 10.449 2.682 -1.025 1.00 1.76 O ATOM 5 CB LEU A 1 12.744 5.119 -0.428 1.00 1.95 C ATOM 6 CG LEU A 1 12.403 6.455 -1.178 1.00 1.81 C ATOM 7 CD1 LEU A 1 11.922 7.548 -0.191 1.00 1.62 C ATOM 8 CD2 LEU A 1 13.651 6.977 -1.930 1.00 2.42 C ATOM 0 H1 LEU A 1 11.477 3.369 2.021 1.00 2.21 H new ATOM 0 H2 LEU A 1 11.697 2.408 0.638 1.00 2.21 H new ATOM 0 H3 LEU A 1 12.976 3.361 1.222 1.00 2.21 H new ATOM 0 HA LEU A 1 10.967 5.197 0.821 1.00 1.66 H new ATOM 0 HB2 LEU A 1 13.488 5.322 0.342 1.00 1.95 H new ATOM 0 HB3 LEU A 1 13.196 4.420 -1.132 1.00 1.95 H new ATOM 0 HG LEU A 1 11.602 6.240 -1.885 1.00 1.81 H new ATOM 0 HD11 LEU A 1 11.694 8.461 -0.742 1.00 1.62 H new ATOM 0 HD12 LEU A 1 11.027 7.203 0.326 1.00 1.62 H new ATOM 0 HD13 LEU A 1 12.707 7.751 0.538 1.00 1.62 H new ATOM 0 HD21 LEU A 1 13.403 7.904 -2.447 1.00 2.42 H new ATOM 0 HD22 LEU A 1 14.454 7.163 -1.217 1.00 2.42 H new ATOM 0 HD23 LEU A 1 13.976 6.232 -2.657 1.00 2.42 H new ATOM 22 N THR A 2 9.861 4.765 -1.529 1.00 1.10 N ATOM 23 CA THR A 2 8.899 4.363 -2.609 1.00 0.92 C ATOM 24 C THR A 2 9.364 4.938 -3.969 1.00 0.92 C ATOM 25 O THR A 2 10.266 5.753 -3.992 1.00 1.09 O ATOM 26 CB THR A 2 7.497 4.908 -2.229 1.00 0.80 C ATOM 27 OG1 THR A 2 7.682 6.311 -2.073 1.00 0.78 O ATOM 28 CG2 THR A 2 7.052 4.399 -0.840 1.00 1.04 C ATOM 0 H THR A 2 9.932 5.772 -1.384 1.00 1.10 H new ATOM 0 HA THR A 2 8.858 3.278 -2.703 1.00 0.92 H new ATOM 0 HB THR A 2 6.765 4.609 -2.979 1.00 0.80 H new ATOM 0 HG1 THR A 2 7.207 6.785 -2.788 1.00 0.78 H new ATOM 0 HG21 THR A 2 6.066 4.799 -0.605 1.00 1.04 H new ATOM 0 HG22 THR A 2 7.009 3.310 -0.848 1.00 1.04 H new ATOM 0 HG23 THR A 2 7.767 4.728 -0.086 1.00 1.04 H new ATOM 36 N PRO A 3 8.763 4.519 -5.067 1.00 0.83 N ATOM 37 CA PRO A 3 9.131 5.005 -6.431 1.00 0.90 C ATOM 38 C PRO A 3 8.962 6.527 -6.568 1.00 0.81 C ATOM 39 O PRO A 3 9.920 7.234 -6.818 1.00 0.99 O ATOM 40 CB PRO A 3 8.220 4.199 -7.380 1.00 0.87 C ATOM 41 CG PRO A 3 7.908 2.927 -6.554 1.00 0.84 C ATOM 42 CD PRO A 3 7.670 3.506 -5.148 1.00 0.81 C ATOM 0 HA PRO A 3 10.184 4.847 -6.663 1.00 0.90 H new ATOM 0 HB2 PRO A 3 7.314 4.749 -7.635 1.00 0.87 H new ATOM 0 HB3 PRO A 3 8.722 3.960 -8.317 1.00 0.87 H new ATOM 0 HG2 PRO A 3 7.032 2.401 -6.932 1.00 0.84 H new ATOM 0 HG3 PRO A 3 8.736 2.218 -6.568 1.00 0.84 H new ATOM 0 HD2 PRO A 3 6.682 3.957 -5.050 1.00 0.81 H new ATOM 0 HD3 PRO A 3 7.753 2.747 -4.370 1.00 0.81 H new ATOM 50 N ALA A 4 7.743 6.972 -6.398 1.00 0.62 N ATOM 51 CA ALA A 4 7.422 8.431 -6.501 1.00 0.55 C ATOM 52 C ALA A 4 6.665 8.933 -5.265 1.00 0.48 C ATOM 53 O ALA A 4 6.265 8.162 -4.413 1.00 0.68 O ATOM 54 CB ALA A 4 6.571 8.653 -7.764 1.00 0.64 C ATOM 0 H ALA A 4 6.942 6.376 -6.188 1.00 0.62 H new ATOM 0 HA ALA A 4 8.353 8.994 -6.561 1.00 0.55 H new ATOM 0 HB1 ALA A 4 6.327 9.711 -7.857 1.00 0.64 H new ATOM 0 HB2 ALA A 4 7.132 8.332 -8.642 1.00 0.64 H new ATOM 0 HB3 ALA A 4 5.651 8.073 -7.689 1.00 0.64 H new ATOM 60 N VAL A 5 6.503 10.230 -5.229 1.00 0.40 N ATOM 61 CA VAL A 5 5.785 10.916 -4.109 1.00 0.36 C ATOM 62 C VAL A 5 4.645 11.750 -4.705 1.00 0.35 C ATOM 63 O VAL A 5 4.557 11.919 -5.905 1.00 0.47 O ATOM 64 CB VAL A 5 6.771 11.844 -3.336 1.00 0.41 C ATOM 65 CG1 VAL A 5 7.856 10.995 -2.640 1.00 0.63 C ATOM 66 CG2 VAL A 5 7.441 12.855 -4.299 1.00 0.55 C ATOM 0 H VAL A 5 6.849 10.862 -5.951 1.00 0.40 H new ATOM 0 HA VAL A 5 5.385 10.178 -3.414 1.00 0.36 H new ATOM 0 HB VAL A 5 6.205 12.398 -2.587 1.00 0.41 H new ATOM 0 HG11 VAL A 5 8.541 11.650 -2.102 1.00 0.63 H new ATOM 0 HG12 VAL A 5 7.385 10.307 -1.938 1.00 0.63 H new ATOM 0 HG13 VAL A 5 8.409 10.427 -3.388 1.00 0.63 H new ATOM 0 HG21 VAL A 5 8.125 13.493 -3.739 1.00 0.55 H new ATOM 0 HG22 VAL A 5 7.995 12.314 -5.066 1.00 0.55 H new ATOM 0 HG23 VAL A 5 6.675 13.471 -4.771 1.00 0.55 H new ATOM 76 N THR A 6 3.810 12.245 -3.834 1.00 0.37 N ATOM 77 CA THR A 6 2.649 13.081 -4.238 1.00 0.42 C ATOM 78 C THR A 6 2.758 14.403 -3.477 1.00 0.38 C ATOM 79 O THR A 6 3.539 14.518 -2.552 1.00 0.43 O ATOM 80 CB THR A 6 1.365 12.313 -3.876 1.00 0.55 C ATOM 81 OG1 THR A 6 0.300 13.120 -4.357 1.00 0.68 O ATOM 82 CG2 THR A 6 1.139 12.199 -2.353 1.00 0.53 C ATOM 0 H THR A 6 3.889 12.098 -2.828 1.00 0.37 H new ATOM 0 HA THR A 6 2.630 13.291 -5.307 1.00 0.42 H new ATOM 0 HB THR A 6 1.428 11.308 -4.293 1.00 0.55 H new ATOM 0 HG1 THR A 6 -0.555 12.685 -4.159 1.00 0.68 H new ATOM 0 HG21 THR A 6 0.218 11.647 -2.162 1.00 0.53 H new ATOM 0 HG22 THR A 6 1.978 11.672 -1.899 1.00 0.53 H new ATOM 0 HG23 THR A 6 1.060 13.197 -1.921 1.00 0.53 H new ATOM 90 N THR A 7 1.966 15.363 -3.869 1.00 0.38 N ATOM 91 CA THR A 7 2.016 16.680 -3.176 1.00 0.38 C ATOM 92 C THR A 7 0.772 16.836 -2.300 1.00 0.36 C ATOM 93 O THR A 7 -0.299 16.363 -2.626 1.00 0.46 O ATOM 94 CB THR A 7 2.090 17.785 -4.255 1.00 0.46 C ATOM 95 OG1 THR A 7 2.230 18.996 -3.519 1.00 0.58 O ATOM 96 CG2 THR A 7 0.776 17.932 -5.062 1.00 0.55 C ATOM 0 H THR A 7 1.293 15.294 -4.632 1.00 0.38 H new ATOM 0 HA THR A 7 2.891 16.754 -2.530 1.00 0.38 H new ATOM 0 HB THR A 7 2.894 17.553 -4.954 1.00 0.46 H new ATOM 0 HG1 THR A 7 2.726 18.821 -2.692 1.00 0.58 H new ATOM 0 HG21 THR A 7 0.891 18.723 -5.803 1.00 0.55 H new ATOM 0 HG22 THR A 7 0.552 16.992 -5.566 1.00 0.55 H new ATOM 0 HG23 THR A 7 -0.040 18.185 -4.385 1.00 0.55 H new ATOM 104 N TYR A 8 0.988 17.507 -1.203 1.00 0.32 N ATOM 105 CA TYR A 8 -0.098 17.769 -0.215 1.00 0.32 C ATOM 106 C TYR A 8 -0.059 19.272 -0.026 1.00 0.32 C ATOM 107 O TYR A 8 0.953 19.901 -0.280 1.00 0.42 O ATOM 108 CB TYR A 8 0.219 17.088 1.084 1.00 0.37 C ATOM 109 CG TYR A 8 -1.009 16.546 1.822 1.00 0.41 C ATOM 110 CD1 TYR A 8 -1.791 17.338 2.634 1.00 0.51 C ATOM 111 CD2 TYR A 8 -1.330 15.210 1.674 1.00 0.50 C ATOM 112 CE1 TYR A 8 -2.877 16.790 3.285 1.00 0.61 C ATOM 113 CE2 TYR A 8 -2.412 14.668 2.325 1.00 0.59 C ATOM 114 CZ TYR A 8 -3.194 15.455 3.138 1.00 0.60 C ATOM 115 OH TYR A 8 -4.279 14.909 3.793 1.00 0.74 O ATOM 0 H TYR A 8 1.895 17.895 -0.943 1.00 0.32 H new ATOM 0 HA TYR A 8 -1.070 17.404 -0.545 1.00 0.32 H new ATOM 0 HB2 TYR A 8 0.907 16.265 0.892 1.00 0.37 H new ATOM 0 HB3 TYR A 8 0.739 17.792 1.734 1.00 0.37 H new ATOM 0 HD1 TYR A 8 -1.555 18.384 2.760 1.00 0.51 H new ATOM 0 HD2 TYR A 8 -0.722 14.583 1.038 1.00 0.50 H new ATOM 0 HE1 TYR A 8 -3.488 17.415 3.919 1.00 0.61 H new ATOM 0 HE2 TYR A 8 -2.649 13.622 2.198 1.00 0.59 H new ATOM 0 HH TYR A 8 -4.606 15.541 4.467 1.00 0.74 H new ATOM 125 N LYS A 9 -1.154 19.796 0.433 1.00 0.30 N ATOM 126 CA LYS A 9 -1.225 21.276 0.655 1.00 0.32 C ATOM 127 C LYS A 9 -1.531 21.589 2.110 1.00 0.33 C ATOM 128 O LYS A 9 -2.213 20.839 2.773 1.00 0.52 O ATOM 129 CB LYS A 9 -2.321 21.846 -0.275 1.00 0.35 C ATOM 130 CG LYS A 9 -2.515 23.371 -0.042 1.00 0.49 C ATOM 131 CD LYS A 9 -3.550 23.950 -1.041 1.00 0.49 C ATOM 132 CE LYS A 9 -3.005 23.956 -2.488 1.00 0.72 C ATOM 133 NZ LYS A 9 -1.791 24.823 -2.584 1.00 1.23 N ATOM 0 H LYS A 9 -2.001 19.276 0.665 1.00 0.30 H new ATOM 0 HA LYS A 9 -0.264 21.736 0.423 1.00 0.32 H new ATOM 0 HB2 LYS A 9 -2.050 21.665 -1.315 1.00 0.35 H new ATOM 0 HB3 LYS A 9 -3.262 21.325 -0.096 1.00 0.35 H new ATOM 0 HG2 LYS A 9 -2.850 23.548 0.980 1.00 0.49 H new ATOM 0 HG3 LYS A 9 -1.562 23.886 -0.159 1.00 0.49 H new ATOM 0 HD2 LYS A 9 -4.466 23.360 -0.999 1.00 0.49 H new ATOM 0 HD3 LYS A 9 -3.812 24.966 -0.746 1.00 0.49 H new ATOM 0 HE2 LYS A 9 -2.759 22.939 -2.795 1.00 0.72 H new ATOM 0 HE3 LYS A 9 -3.773 24.318 -3.171 1.00 0.72 H new ATOM 0 HZ1 LYS A 9 -1.075 24.354 -3.175 1.00 1.23 H new ATOM 0 HZ2 LYS A 9 -2.049 25.736 -3.011 1.00 1.23 H new ATOM 0 HZ3 LYS A 9 -1.403 24.983 -1.633 1.00 1.23 H new ATOM 147 N LEU A 10 -0.997 22.696 2.552 1.00 0.28 N ATOM 148 CA LEU A 10 -1.194 23.170 3.956 1.00 0.28 C ATOM 149 C LEU A 10 -1.603 24.644 4.023 1.00 0.26 C ATOM 150 O LEU A 10 -1.043 25.461 3.325 1.00 0.30 O ATOM 151 CB LEU A 10 0.128 22.991 4.742 1.00 0.33 C ATOM 152 CG LEU A 10 0.174 23.838 6.064 1.00 0.39 C ATOM 153 CD1 LEU A 10 -0.875 23.329 7.052 1.00 0.45 C ATOM 154 CD2 LEU A 10 1.572 23.790 6.700 1.00 0.44 C ATOM 0 H LEU A 10 -0.415 23.310 1.982 1.00 0.28 H new ATOM 0 HA LEU A 10 -1.999 22.577 4.390 1.00 0.28 H new ATOM 0 HB2 LEU A 10 0.259 21.937 4.987 1.00 0.33 H new ATOM 0 HB3 LEU A 10 0.965 23.276 4.105 1.00 0.33 H new ATOM 0 HG LEU A 10 -0.049 24.875 5.813 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -0.834 23.924 7.965 1.00 0.45 H new ATOM 0 HD12 LEU A 10 -1.866 23.415 6.607 1.00 0.45 H new ATOM 0 HD13 LEU A 10 -0.674 22.284 7.290 1.00 0.45 H new ATOM 0 HD21 LEU A 10 1.577 24.384 7.614 1.00 0.44 H new ATOM 0 HD22 LEU A 10 1.828 22.758 6.937 1.00 0.44 H new ATOM 0 HD23 LEU A 10 2.304 24.194 6.001 1.00 0.44 H new ATOM 166 N VAL A 11 -2.561 24.928 4.865 1.00 0.27 N ATOM 167 CA VAL A 11 -3.050 26.326 5.056 1.00 0.26 C ATOM 168 C VAL A 11 -2.830 26.575 6.559 1.00 0.24 C ATOM 169 O VAL A 11 -3.015 25.695 7.378 1.00 0.31 O ATOM 170 CB VAL A 11 -4.547 26.449 4.753 1.00 0.29 C ATOM 171 CG1 VAL A 11 -4.934 27.945 4.680 1.00 0.40 C ATOM 172 CG2 VAL A 11 -4.885 25.773 3.405 1.00 0.38 C ATOM 0 H VAL A 11 -3.036 24.234 5.442 1.00 0.27 H new ATOM 0 HA VAL A 11 -2.538 27.028 4.398 1.00 0.26 H new ATOM 0 HB VAL A 11 -5.106 25.954 5.547 1.00 0.29 H new ATOM 0 HG11 VAL A 11 -5.999 28.035 4.464 1.00 0.40 H new ATOM 0 HG12 VAL A 11 -4.715 28.424 5.634 1.00 0.40 H new ATOM 0 HG13 VAL A 11 -4.361 28.431 3.890 1.00 0.40 H new ATOM 0 HG21 VAL A 11 -5.952 25.870 3.207 1.00 0.38 H new ATOM 0 HG22 VAL A 11 -4.322 26.254 2.605 1.00 0.38 H new ATOM 0 HG23 VAL A 11 -4.619 24.717 3.451 1.00 0.38 H new ATOM 182 N ILE A 12 -2.450 27.775 6.892 1.00 0.26 N ATOM 183 CA ILE A 12 -2.206 28.121 8.331 1.00 0.26 C ATOM 184 C ILE A 12 -3.137 29.263 8.739 1.00 0.25 C ATOM 185 O ILE A 12 -3.388 30.156 7.956 1.00 0.35 O ATOM 186 CB ILE A 12 -0.725 28.564 8.506 1.00 0.30 C ATOM 187 CG1 ILE A 12 0.203 27.383 8.037 1.00 0.33 C ATOM 188 CG2 ILE A 12 -0.436 29.014 9.978 1.00 0.36 C ATOM 189 CD1 ILE A 12 1.599 27.415 8.695 1.00 0.37 C ATOM 0 H ILE A 12 -2.296 28.538 6.233 1.00 0.26 H new ATOM 0 HA ILE A 12 -2.402 27.252 8.960 1.00 0.26 H new ATOM 0 HB ILE A 12 -0.518 29.437 7.888 1.00 0.30 H new ATOM 0 HG12 ILE A 12 -0.280 26.434 8.269 1.00 0.33 H new ATOM 0 HG13 ILE A 12 0.317 27.426 6.954 1.00 0.33 H new ATOM 0 HG21 ILE A 12 0.607 29.317 10.068 1.00 0.36 H new ATOM 0 HG22 ILE A 12 -1.082 29.854 10.235 1.00 0.36 H new ATOM 0 HG23 ILE A 12 -0.632 28.184 10.657 1.00 0.36 H new ATOM 0 HD11 ILE A 12 2.192 26.576 8.331 1.00 0.37 H new ATOM 0 HD12 ILE A 12 2.099 28.350 8.441 1.00 0.37 H new ATOM 0 HD13 ILE A 12 1.493 27.342 9.777 1.00 0.37 H new ATOM 201 N ASN A 13 -3.621 29.184 9.949 1.00 0.27 N ATOM 202 CA ASN A 13 -4.534 30.216 10.515 1.00 0.29 C ATOM 203 C ASN A 13 -3.929 30.621 11.875 1.00 0.30 C ATOM 204 O ASN A 13 -4.450 30.316 12.932 1.00 0.42 O ATOM 205 CB ASN A 13 -5.939 29.592 10.659 1.00 0.41 C ATOM 206 CG ASN A 13 -6.944 30.691 11.034 1.00 0.48 C ATOM 207 OD1 ASN A 13 -6.897 31.264 12.104 1.00 0.64 O ATOM 208 ND2 ASN A 13 -7.870 31.017 10.175 1.00 0.64 N ATOM 0 H ASN A 13 -3.412 28.418 10.590 1.00 0.27 H new ATOM 0 HA ASN A 13 -4.635 31.100 9.885 1.00 0.29 H new ATOM 0 HB2 ASN A 13 -6.235 29.115 9.725 1.00 0.41 H new ATOM 0 HB3 ASN A 13 -5.929 28.816 11.424 1.00 0.41 H new ATOM 0 HD21 ASN A 13 -8.545 31.746 10.405 1.00 0.64 H new ATOM 0 HD22 ASN A 13 -7.919 30.543 9.273 1.00 0.64 H new ATOM 215 N GLY A 14 -2.816 31.303 11.781 1.00 0.29 N ATOM 216 CA GLY A 14 -2.078 31.786 12.991 1.00 0.40 C ATOM 217 C GLY A 14 -2.284 33.294 13.178 1.00 0.47 C ATOM 218 O GLY A 14 -3.055 33.900 12.462 1.00 0.66 O ATOM 0 H GLY A 14 -2.376 31.552 10.895 1.00 0.29 H new ATOM 0 HA2 GLY A 14 -2.428 31.253 13.875 1.00 0.40 H new ATOM 0 HA3 GLY A 14 -1.015 31.568 12.887 1.00 0.40 H new ATOM 222 N LYS A 15 -1.590 33.837 14.148 1.00 0.58 N ATOM 223 CA LYS A 15 -1.661 35.298 14.484 1.00 0.69 C ATOM 224 C LYS A 15 -1.686 36.182 13.231 1.00 0.63 C ATOM 225 O LYS A 15 -2.640 36.890 12.971 1.00 0.80 O ATOM 226 CB LYS A 15 -0.438 35.656 15.362 1.00 0.79 C ATOM 227 CG LYS A 15 -0.514 34.886 16.708 1.00 1.02 C ATOM 228 CD LYS A 15 0.763 35.120 17.555 1.00 1.30 C ATOM 229 CE LYS A 15 0.898 36.606 17.950 1.00 1.42 C ATOM 230 NZ LYS A 15 2.111 36.805 18.793 1.00 1.71 N ATOM 0 H LYS A 15 -0.953 33.308 14.744 1.00 0.58 H new ATOM 0 HA LYS A 15 -2.591 35.486 15.020 1.00 0.69 H new ATOM 0 HB2 LYS A 15 0.484 35.402 14.839 1.00 0.79 H new ATOM 0 HB3 LYS A 15 -0.414 36.730 15.548 1.00 0.79 H new ATOM 0 HG2 LYS A 15 -1.391 35.211 17.268 1.00 1.02 H new ATOM 0 HG3 LYS A 15 -0.636 33.820 16.515 1.00 1.02 H new ATOM 0 HD2 LYS A 15 0.727 34.503 18.453 1.00 1.30 H new ATOM 0 HD3 LYS A 15 1.641 34.809 16.989 1.00 1.30 H new ATOM 0 HE2 LYS A 15 0.963 37.224 17.054 1.00 1.42 H new ATOM 0 HE3 LYS A 15 0.010 36.927 18.495 1.00 1.42 H new ATOM 0 HZ1 LYS A 15 2.192 37.809 19.053 1.00 1.71 H new ATOM 0 HZ2 LYS A 15 2.033 36.229 19.655 1.00 1.71 H new ATOM 0 HZ3 LYS A 15 2.956 36.516 18.259 1.00 1.71 H new ATOM 244 N THR A 16 -0.605 36.086 12.504 1.00 0.51 N ATOM 245 CA THR A 16 -0.427 36.866 11.237 1.00 0.59 C ATOM 246 C THR A 16 0.011 35.929 10.097 1.00 0.53 C ATOM 247 O THR A 16 0.555 36.368 9.103 1.00 0.84 O ATOM 248 CB THR A 16 0.644 37.964 11.478 1.00 0.79 C ATOM 249 OG1 THR A 16 1.814 37.249 11.856 1.00 0.85 O ATOM 250 CG2 THR A 16 0.307 38.847 12.702 1.00 0.97 C ATOM 0 H THR A 16 0.184 35.484 12.739 1.00 0.51 H new ATOM 0 HA THR A 16 -1.370 37.331 10.950 1.00 0.59 H new ATOM 0 HB THR A 16 0.728 38.592 10.591 1.00 0.79 H new ATOM 0 HG1 THR A 16 2.543 37.881 12.025 1.00 0.85 H new ATOM 0 HG21 THR A 16 1.084 39.601 12.832 1.00 0.97 H new ATOM 0 HG22 THR A 16 -0.653 39.339 12.543 1.00 0.97 H new ATOM 0 HG23 THR A 16 0.252 38.225 13.595 1.00 0.97 H new ATOM 258 N LEU A 17 -0.251 34.659 10.284 1.00 0.39 N ATOM 259 CA LEU A 17 0.114 33.626 9.269 1.00 0.39 C ATOM 260 C LEU A 17 -1.181 33.019 8.724 1.00 0.33 C ATOM 261 O LEU A 17 -1.608 31.964 9.150 1.00 0.38 O ATOM 262 CB LEU A 17 1.002 32.516 9.928 1.00 0.48 C ATOM 263 CG LEU A 17 2.384 33.071 10.405 1.00 0.64 C ATOM 264 CD1 LEU A 17 2.267 33.804 11.767 1.00 0.81 C ATOM 265 CD2 LEU A 17 3.389 31.901 10.544 1.00 0.88 C ATOM 0 H LEU A 17 -0.712 34.289 11.115 1.00 0.39 H new ATOM 0 HA LEU A 17 0.685 34.077 8.457 1.00 0.39 H new ATOM 0 HB2 LEU A 17 0.472 32.086 10.778 1.00 0.48 H new ATOM 0 HB3 LEU A 17 1.164 31.710 9.212 1.00 0.48 H new ATOM 0 HG LEU A 17 2.732 33.787 9.661 1.00 0.64 H new ATOM 0 HD11 LEU A 17 3.247 34.176 12.066 1.00 0.81 H new ATOM 0 HD12 LEU A 17 1.575 34.641 11.671 1.00 0.81 H new ATOM 0 HD13 LEU A 17 1.896 33.111 12.522 1.00 0.81 H new ATOM 0 HD21 LEU A 17 4.353 32.287 10.876 1.00 0.88 H new ATOM 0 HD22 LEU A 17 3.014 31.184 11.274 1.00 0.88 H new ATOM 0 HD23 LEU A 17 3.509 31.408 9.579 1.00 0.88 H new ATOM 277 N LYS A 18 -1.772 33.730 7.798 1.00 0.30 N ATOM 278 CA LYS A 18 -3.046 33.272 7.161 1.00 0.26 C ATOM 279 C LYS A 18 -2.794 33.092 5.661 1.00 0.31 C ATOM 280 O LYS A 18 -3.413 33.719 4.823 1.00 0.38 O ATOM 281 CB LYS A 18 -4.143 34.332 7.425 1.00 0.24 C ATOM 282 CG LYS A 18 -4.343 34.478 8.946 1.00 0.35 C ATOM 283 CD LYS A 18 -5.563 35.386 9.230 1.00 0.47 C ATOM 284 CE LYS A 18 -5.671 35.613 10.747 1.00 0.80 C ATOM 285 NZ LYS A 18 -5.829 34.310 11.456 1.00 0.98 N ATOM 0 H LYS A 18 -1.421 34.622 7.450 1.00 0.30 H new ATOM 0 HA LYS A 18 -3.380 32.322 7.578 1.00 0.26 H new ATOM 0 HB2 LYS A 18 -3.855 35.289 6.990 1.00 0.24 H new ATOM 0 HB3 LYS A 18 -5.077 34.034 6.949 1.00 0.24 H new ATOM 0 HG2 LYS A 18 -4.495 33.498 9.398 1.00 0.35 H new ATOM 0 HG3 LYS A 18 -3.448 34.903 9.400 1.00 0.35 H new ATOM 0 HD2 LYS A 18 -5.452 36.339 8.713 1.00 0.47 H new ATOM 0 HD3 LYS A 18 -6.474 34.922 8.852 1.00 0.47 H new ATOM 0 HE2 LYS A 18 -4.780 36.126 11.109 1.00 0.80 H new ATOM 0 HE3 LYS A 18 -6.521 36.259 10.965 1.00 0.80 H new ATOM 0 HZ1 LYS A 18 -6.531 34.411 12.216 1.00 0.98 H new ATOM 0 HZ2 LYS A 18 -6.150 33.585 10.783 1.00 0.98 H new ATOM 0 HZ3 LYS A 18 -4.916 34.024 11.864 1.00 0.98 H new ATOM 299 N GLY A 19 -1.863 32.212 5.392 1.00 0.31 N ATOM 300 CA GLY A 19 -1.470 31.895 3.984 1.00 0.40 C ATOM 301 C GLY A 19 -1.425 30.384 3.778 1.00 0.27 C ATOM 302 O GLY A 19 -1.738 29.628 4.677 1.00 0.31 O ATOM 0 H GLY A 19 -1.349 31.690 6.102 1.00 0.31 H new ATOM 0 HA2 GLY A 19 -2.181 32.343 3.290 1.00 0.40 H new ATOM 0 HA3 GLY A 19 -0.494 32.329 3.764 1.00 0.40 H new ATOM 306 N GLU A 20 -1.040 30.003 2.587 1.00 0.27 N ATOM 307 CA GLU A 20 -0.942 28.557 2.236 1.00 0.32 C ATOM 308 C GLU A 20 0.416 28.240 1.591 1.00 0.44 C ATOM 309 O GLU A 20 1.006 29.046 0.898 1.00 0.58 O ATOM 310 CB GLU A 20 -2.098 28.175 1.260 1.00 0.47 C ATOM 311 CG GLU A 20 -2.057 28.975 -0.073 1.00 0.69 C ATOM 312 CD GLU A 20 -2.282 30.481 0.171 1.00 0.88 C ATOM 313 OE1 GLU A 20 -3.354 30.803 0.661 1.00 1.05 O ATOM 314 OE2 GLU A 20 -1.369 31.227 -0.144 1.00 1.06 O ATOM 0 H GLU A 20 -0.786 30.642 1.834 1.00 0.27 H new ATOM 0 HA GLU A 20 -1.029 27.971 3.151 1.00 0.32 H new ATOM 0 HB2 GLU A 20 -2.043 27.109 1.039 1.00 0.47 H new ATOM 0 HB3 GLU A 20 -3.055 28.349 1.753 1.00 0.47 H new ATOM 0 HG2 GLU A 20 -1.094 28.823 -0.561 1.00 0.69 H new ATOM 0 HG3 GLU A 20 -2.822 28.596 -0.751 1.00 0.69 H new ATOM 321 N THR A 21 0.841 27.041 1.873 1.00 0.45 N ATOM 322 CA THR A 21 2.131 26.463 1.381 1.00 0.58 C ATOM 323 C THR A 21 1.862 24.997 1.026 1.00 0.47 C ATOM 324 O THR A 21 0.798 24.489 1.309 1.00 0.51 O ATOM 325 CB THR A 21 3.201 26.550 2.500 1.00 0.74 C ATOM 326 OG1 THR A 21 2.634 25.862 3.608 1.00 0.75 O ATOM 327 CG2 THR A 21 3.396 27.996 2.999 1.00 0.90 C ATOM 0 H THR A 21 0.313 26.397 2.462 1.00 0.45 H new ATOM 0 HA THR A 21 2.500 27.009 0.513 1.00 0.58 H new ATOM 0 HB THR A 21 4.147 26.159 2.125 1.00 0.74 H new ATOM 0 HG1 THR A 21 3.264 25.876 4.359 1.00 0.75 H new ATOM 0 HG21 THR A 21 4.154 28.012 3.782 1.00 0.90 H new ATOM 0 HG22 THR A 21 3.718 28.627 2.170 1.00 0.90 H new ATOM 0 HG23 THR A 21 2.454 28.373 3.398 1.00 0.90 H new ATOM 335 N THR A 22 2.813 24.349 0.411 1.00 0.51 N ATOM 336 CA THR A 22 2.620 22.906 0.042 1.00 0.43 C ATOM 337 C THR A 22 3.898 22.110 0.353 1.00 0.47 C ATOM 338 O THR A 22 4.939 22.684 0.607 1.00 0.60 O ATOM 339 CB THR A 22 2.307 22.773 -1.471 1.00 0.50 C ATOM 340 OG1 THR A 22 3.408 23.372 -2.139 1.00 0.67 O ATOM 341 CG2 THR A 22 1.089 23.610 -1.887 1.00 0.60 C ATOM 0 H THR A 22 3.713 24.749 0.146 1.00 0.51 H new ATOM 0 HA THR A 22 1.786 22.513 0.623 1.00 0.43 H new ATOM 0 HB THR A 22 2.124 21.724 -1.705 1.00 0.50 H new ATOM 0 HG1 THR A 22 3.271 23.319 -3.108 1.00 0.67 H new ATOM 0 HG21 THR A 22 0.909 23.485 -2.955 1.00 0.60 H new ATOM 0 HG22 THR A 22 0.213 23.279 -1.330 1.00 0.60 H new ATOM 0 HG23 THR A 22 1.280 24.661 -1.672 1.00 0.60 H new ATOM 349 N THR A 23 3.771 20.808 0.324 1.00 0.41 N ATOM 350 CA THR A 23 4.939 19.907 0.600 1.00 0.47 C ATOM 351 C THR A 23 4.796 18.641 -0.250 1.00 0.33 C ATOM 352 O THR A 23 3.796 18.451 -0.914 1.00 0.38 O ATOM 353 CB THR A 23 4.972 19.543 2.122 1.00 0.61 C ATOM 354 OG1 THR A 23 6.267 18.981 2.319 1.00 0.78 O ATOM 355 CG2 THR A 23 4.009 18.380 2.497 1.00 0.65 C ATOM 0 H THR A 23 2.898 20.322 0.119 1.00 0.41 H new ATOM 0 HA THR A 23 5.872 20.410 0.344 1.00 0.47 H new ATOM 0 HB THR A 23 4.710 20.429 2.700 1.00 0.61 H new ATOM 0 HG1 THR A 23 6.202 18.215 2.926 1.00 0.78 H new ATOM 0 HG21 THR A 23 4.081 18.178 3.566 1.00 0.65 H new ATOM 0 HG22 THR A 23 2.985 18.661 2.249 1.00 0.65 H new ATOM 0 HG23 THR A 23 4.285 17.485 1.939 1.00 0.65 H new ATOM 363 N GLU A 24 5.815 17.824 -0.181 1.00 0.27 N ATOM 364 CA GLU A 24 5.861 16.532 -0.930 1.00 0.29 C ATOM 365 C GLU A 24 5.837 15.459 0.164 1.00 0.36 C ATOM 366 O GLU A 24 6.673 15.442 1.047 1.00 0.57 O ATOM 367 CB GLU A 24 7.165 16.441 -1.758 1.00 0.40 C ATOM 368 CG GLU A 24 7.070 17.250 -3.083 1.00 0.60 C ATOM 369 CD GLU A 24 6.741 18.736 -2.844 1.00 0.71 C ATOM 370 OE1 GLU A 24 7.669 19.449 -2.501 1.00 1.02 O ATOM 371 OE2 GLU A 24 5.579 19.074 -3.015 1.00 0.70 O ATOM 0 H GLU A 24 6.645 18.006 0.383 1.00 0.27 H new ATOM 0 HA GLU A 24 5.036 16.422 -1.634 1.00 0.29 H new ATOM 0 HB2 GLU A 24 7.999 16.815 -1.164 1.00 0.40 H new ATOM 0 HB3 GLU A 24 7.378 15.397 -1.985 1.00 0.40 H new ATOM 0 HG2 GLU A 24 8.015 17.172 -3.621 1.00 0.60 H new ATOM 0 HG3 GLU A 24 6.303 16.809 -3.720 1.00 0.60 H new ATOM 378 N ALA A 25 4.861 14.600 0.056 1.00 0.33 N ATOM 379 CA ALA A 25 4.660 13.484 1.030 1.00 0.39 C ATOM 380 C ALA A 25 4.321 12.188 0.293 1.00 0.35 C ATOM 381 O ALA A 25 4.254 12.148 -0.920 1.00 0.39 O ATOM 382 CB ALA A 25 3.518 13.882 1.983 1.00 0.56 C ATOM 0 H ALA A 25 4.169 14.626 -0.693 1.00 0.33 H new ATOM 0 HA ALA A 25 5.574 13.310 1.598 1.00 0.39 H new ATOM 0 HB1 ALA A 25 3.351 13.083 2.705 1.00 0.56 H new ATOM 0 HB2 ALA A 25 3.787 14.797 2.511 1.00 0.56 H new ATOM 0 HB3 ALA A 25 2.606 14.048 1.409 1.00 0.56 H new ATOM 388 N VAL A 26 4.112 11.162 1.072 1.00 0.41 N ATOM 389 CA VAL A 26 3.762 9.821 0.521 1.00 0.45 C ATOM 390 C VAL A 26 2.290 9.630 0.878 1.00 0.47 C ATOM 391 O VAL A 26 1.451 9.463 0.014 1.00 0.54 O ATOM 392 CB VAL A 26 4.660 8.758 1.198 1.00 0.54 C ATOM 393 CG1 VAL A 26 4.242 7.334 0.762 1.00 0.76 C ATOM 394 CG2 VAL A 26 6.132 9.002 0.792 1.00 0.66 C ATOM 0 H VAL A 26 4.170 11.198 2.090 1.00 0.41 H new ATOM 0 HA VAL A 26 3.916 9.731 -0.554 1.00 0.45 H new ATOM 0 HB VAL A 26 4.548 8.842 2.279 1.00 0.54 H new ATOM 0 HG11 VAL A 26 4.885 6.601 1.249 1.00 0.76 H new ATOM 0 HG12 VAL A 26 3.206 7.155 1.049 1.00 0.76 H new ATOM 0 HG13 VAL A 26 4.340 7.241 -0.320 1.00 0.76 H new ATOM 0 HG21 VAL A 26 6.769 8.255 1.267 1.00 0.66 H new ATOM 0 HG22 VAL A 26 6.228 8.925 -0.291 1.00 0.66 H new ATOM 0 HG23 VAL A 26 6.438 9.997 1.114 1.00 0.66 H new ATOM 404 N ASP A 27 2.044 9.665 2.160 1.00 0.46 N ATOM 405 CA ASP A 27 0.667 9.500 2.712 1.00 0.51 C ATOM 406 C ASP A 27 0.325 10.639 3.691 1.00 0.51 C ATOM 407 O ASP A 27 1.142 11.491 3.989 1.00 0.79 O ATOM 408 CB ASP A 27 0.609 8.119 3.406 1.00 0.51 C ATOM 409 CG ASP A 27 1.796 7.964 4.374 1.00 0.50 C ATOM 410 OD1 ASP A 27 1.867 8.768 5.286 1.00 0.64 O ATOM 411 OD2 ASP A 27 2.576 7.054 4.147 1.00 0.67 O ATOM 0 H ASP A 27 2.763 9.806 2.869 1.00 0.46 H new ATOM 0 HA ASP A 27 -0.074 9.548 1.914 1.00 0.51 H new ATOM 0 HB2 ASP A 27 -0.330 8.016 3.950 1.00 0.51 H new ATOM 0 HB3 ASP A 27 0.633 7.326 2.658 1.00 0.51 H new ATOM 416 N ALA A 28 -0.895 10.604 4.165 1.00 0.45 N ATOM 417 CA ALA A 28 -1.404 11.629 5.130 1.00 0.50 C ATOM 418 C ALA A 28 -0.441 11.851 6.309 1.00 0.41 C ATOM 419 O ALA A 28 -0.060 12.967 6.600 1.00 0.52 O ATOM 420 CB ALA A 28 -2.776 11.163 5.645 1.00 0.64 C ATOM 0 H ALA A 28 -1.578 9.888 3.917 1.00 0.45 H new ATOM 0 HA ALA A 28 -1.488 12.585 4.613 1.00 0.50 H new ATOM 0 HB1 ALA A 28 -3.168 11.895 6.351 1.00 0.64 H new ATOM 0 HB2 ALA A 28 -3.465 11.063 4.806 1.00 0.64 H new ATOM 0 HB3 ALA A 28 -2.669 10.199 6.143 1.00 0.64 H new ATOM 426 N ALA A 29 -0.072 10.774 6.959 1.00 0.35 N ATOM 427 CA ALA A 29 0.862 10.874 8.129 1.00 0.39 C ATOM 428 C ALA A 29 2.143 11.635 7.762 1.00 0.37 C ATOM 429 O ALA A 29 2.501 12.586 8.425 1.00 0.45 O ATOM 430 CB ALA A 29 1.206 9.452 8.610 1.00 0.49 C ATOM 0 H ALA A 29 -0.377 9.828 6.731 1.00 0.35 H new ATOM 0 HA ALA A 29 0.370 11.431 8.926 1.00 0.39 H new ATOM 0 HB1 ALA A 29 1.885 9.510 9.461 1.00 0.49 H new ATOM 0 HB2 ALA A 29 0.292 8.938 8.909 1.00 0.49 H new ATOM 0 HB3 ALA A 29 1.685 8.900 7.801 1.00 0.49 H new ATOM 436 N THR A 30 2.804 11.198 6.723 1.00 0.36 N ATOM 437 CA THR A 30 4.069 11.867 6.265 1.00 0.39 C ATOM 438 C THR A 30 3.842 13.380 6.208 1.00 0.33 C ATOM 439 O THR A 30 4.591 14.145 6.786 1.00 0.40 O ATOM 440 CB THR A 30 4.447 11.334 4.868 1.00 0.49 C ATOM 441 OG1 THR A 30 4.614 9.938 5.056 1.00 0.64 O ATOM 442 CG2 THR A 30 5.845 11.824 4.444 1.00 0.58 C ATOM 0 H THR A 30 2.521 10.395 6.161 1.00 0.36 H new ATOM 0 HA THR A 30 4.881 11.652 6.960 1.00 0.39 H new ATOM 0 HB THR A 30 3.700 11.641 4.137 1.00 0.49 H new ATOM 0 HG1 THR A 30 3.745 9.491 4.979 1.00 0.64 H new ATOM 0 HG21 THR A 30 6.084 11.432 3.455 1.00 0.58 H new ATOM 0 HG22 THR A 30 5.855 12.914 4.415 1.00 0.58 H new ATOM 0 HG23 THR A 30 6.587 11.474 5.162 1.00 0.58 H new ATOM 450 N ALA A 31 2.805 13.756 5.500 1.00 0.28 N ATOM 451 CA ALA A 31 2.463 15.207 5.368 1.00 0.29 C ATOM 452 C ALA A 31 2.431 15.837 6.755 1.00 0.26 C ATOM 453 O ALA A 31 3.144 16.788 7.004 1.00 0.33 O ATOM 454 CB ALA A 31 1.076 15.378 4.723 1.00 0.36 C ATOM 0 H ALA A 31 2.179 13.119 5.007 1.00 0.28 H new ATOM 0 HA ALA A 31 3.213 15.688 4.741 1.00 0.29 H new ATOM 0 HB1 ALA A 31 0.844 16.439 4.635 1.00 0.36 H new ATOM 0 HB2 ALA A 31 1.077 14.923 3.732 1.00 0.36 H new ATOM 0 HB3 ALA A 31 0.323 14.892 5.344 1.00 0.36 H new ATOM 460 N GLU A 32 1.598 15.268 7.595 1.00 0.26 N ATOM 461 CA GLU A 32 1.450 15.765 8.991 1.00 0.30 C ATOM 462 C GLU A 32 2.812 16.001 9.631 1.00 0.27 C ATOM 463 O GLU A 32 3.064 17.067 10.140 1.00 0.32 O ATOM 464 CB GLU A 32 0.670 14.740 9.841 1.00 0.41 C ATOM 465 CG GLU A 32 0.449 15.331 11.260 1.00 0.61 C ATOM 466 CD GLU A 32 -0.511 14.439 12.066 1.00 0.89 C ATOM 467 OE1 GLU A 32 -0.135 13.301 12.307 1.00 1.10 O ATOM 468 OE2 GLU A 32 -1.571 14.949 12.395 1.00 1.07 O ATOM 0 H GLU A 32 1.008 14.469 7.364 1.00 0.26 H new ATOM 0 HA GLU A 32 0.904 16.708 8.953 1.00 0.30 H new ATOM 0 HB2 GLU A 32 -0.288 14.513 9.373 1.00 0.41 H new ATOM 0 HB3 GLU A 32 1.224 13.803 9.904 1.00 0.41 H new ATOM 0 HG2 GLU A 32 1.403 15.413 11.780 1.00 0.61 H new ATOM 0 HG3 GLU A 32 0.041 16.339 11.182 1.00 0.61 H new ATOM 475 N LYS A 33 3.655 15.004 9.580 1.00 0.30 N ATOM 476 CA LYS A 33 5.009 15.139 10.187 1.00 0.33 C ATOM 477 C LYS A 33 5.846 16.272 9.600 1.00 0.32 C ATOM 478 O LYS A 33 6.369 17.057 10.361 1.00 0.37 O ATOM 479 CB LYS A 33 5.735 13.764 10.033 1.00 0.45 C ATOM 480 CG LYS A 33 7.142 13.757 10.711 1.00 0.51 C ATOM 481 CD LYS A 33 8.260 14.265 9.749 1.00 0.66 C ATOM 482 CE LYS A 33 9.611 14.303 10.492 1.00 0.68 C ATOM 483 NZ LYS A 33 9.577 15.315 11.593 1.00 0.94 N ATOM 0 H LYS A 33 3.463 14.102 9.144 1.00 0.30 H new ATOM 0 HA LYS A 33 4.886 15.408 11.236 1.00 0.33 H new ATOM 0 HB2 LYS A 33 5.119 12.979 10.472 1.00 0.45 H new ATOM 0 HB3 LYS A 33 5.843 13.529 8.974 1.00 0.45 H new ATOM 0 HG2 LYS A 33 7.118 14.385 11.602 1.00 0.51 H new ATOM 0 HG3 LYS A 33 7.380 12.746 11.041 1.00 0.51 H new ATOM 0 HD2 LYS A 33 8.330 13.610 8.881 1.00 0.66 H new ATOM 0 HD3 LYS A 33 8.010 15.259 9.379 1.00 0.66 H new ATOM 0 HE2 LYS A 33 9.834 13.318 10.902 1.00 0.68 H new ATOM 0 HE3 LYS A 33 10.411 14.546 9.792 1.00 0.68 H new ATOM 0 HZ1 LYS A 33 10.549 15.588 11.844 1.00 0.94 H new ATOM 0 HZ2 LYS A 33 9.052 16.155 11.276 1.00 0.94 H new ATOM 0 HZ3 LYS A 33 9.106 14.907 12.426 1.00 0.94 H new ATOM 497 N VAL A 34 5.964 16.357 8.300 1.00 0.31 N ATOM 498 CA VAL A 34 6.795 17.472 7.730 1.00 0.33 C ATOM 499 C VAL A 34 6.177 18.829 8.064 1.00 0.30 C ATOM 500 O VAL A 34 6.844 19.691 8.607 1.00 0.40 O ATOM 501 CB VAL A 34 6.900 17.267 6.189 1.00 0.42 C ATOM 502 CG1 VAL A 34 7.749 18.391 5.546 1.00 0.62 C ATOM 503 CG2 VAL A 34 7.585 15.910 5.897 1.00 0.51 C ATOM 0 H VAL A 34 5.537 15.726 7.622 1.00 0.31 H new ATOM 0 HA VAL A 34 7.793 17.456 8.169 1.00 0.33 H new ATOM 0 HB VAL A 34 5.894 17.288 5.770 1.00 0.42 H new ATOM 0 HG11 VAL A 34 7.811 18.230 4.470 1.00 0.62 H new ATOM 0 HG12 VAL A 34 7.283 19.357 5.742 1.00 0.62 H new ATOM 0 HG13 VAL A 34 8.752 18.379 5.973 1.00 0.62 H new ATOM 0 HG21 VAL A 34 7.659 15.764 4.819 1.00 0.51 H new ATOM 0 HG22 VAL A 34 8.584 15.905 6.334 1.00 0.51 H new ATOM 0 HG23 VAL A 34 6.995 15.103 6.332 1.00 0.51 H new ATOM 513 N PHE A 35 4.920 18.982 7.743 1.00 0.22 N ATOM 514 CA PHE A 35 4.234 20.269 8.030 1.00 0.24 C ATOM 515 C PHE A 35 4.348 20.611 9.525 1.00 0.27 C ATOM 516 O PHE A 35 4.693 21.724 9.869 1.00 0.37 O ATOM 517 CB PHE A 35 2.747 20.164 7.631 1.00 0.28 C ATOM 518 CG PHE A 35 2.492 20.314 6.110 1.00 0.28 C ATOM 519 CD1 PHE A 35 3.122 21.302 5.361 1.00 0.31 C ATOM 520 CD2 PHE A 35 1.596 19.475 5.471 1.00 0.35 C ATOM 521 CE1 PHE A 35 2.857 21.446 4.013 1.00 0.34 C ATOM 522 CE2 PHE A 35 1.331 19.620 4.121 1.00 0.42 C ATOM 523 CZ PHE A 35 1.961 20.606 3.389 1.00 0.37 C ATOM 0 H PHE A 35 4.342 18.271 7.295 1.00 0.22 H new ATOM 0 HA PHE A 35 4.710 21.060 7.451 1.00 0.24 H new ATOM 0 HB2 PHE A 35 2.360 19.200 7.961 1.00 0.28 H new ATOM 0 HB3 PHE A 35 2.184 20.932 8.161 1.00 0.28 H new ATOM 0 HD1 PHE A 35 3.827 21.965 5.839 1.00 0.31 H new ATOM 0 HD2 PHE A 35 1.098 18.698 6.033 1.00 0.35 H new ATOM 0 HE1 PHE A 35 3.354 22.220 3.446 1.00 0.34 H new ATOM 0 HE2 PHE A 35 0.628 18.958 3.637 1.00 0.42 H new ATOM 0 HZ PHE A 35 1.753 20.718 2.335 1.00 0.37 H new ATOM 533 N LYS A 36 4.067 19.651 10.377 1.00 0.24 N ATOM 534 CA LYS A 36 4.149 19.895 11.843 1.00 0.28 C ATOM 535 C LYS A 36 5.569 20.270 12.244 1.00 0.27 C ATOM 536 O LYS A 36 5.718 21.263 12.917 1.00 0.37 O ATOM 537 CB LYS A 36 3.694 18.622 12.599 1.00 0.38 C ATOM 538 CG LYS A 36 3.706 18.886 14.125 1.00 0.37 C ATOM 539 CD LYS A 36 3.139 17.655 14.865 1.00 0.63 C ATOM 540 CE LYS A 36 3.176 17.894 16.388 1.00 0.56 C ATOM 541 NZ LYS A 36 2.306 19.048 16.756 1.00 0.66 N ATOM 0 H LYS A 36 3.784 18.707 10.113 1.00 0.24 H new ATOM 0 HA LYS A 36 3.493 20.725 12.105 1.00 0.28 H new ATOM 0 HB2 LYS A 36 2.692 18.336 12.278 1.00 0.38 H new ATOM 0 HB3 LYS A 36 4.356 17.790 12.359 1.00 0.38 H new ATOM 0 HG2 LYS A 36 4.723 19.090 14.462 1.00 0.37 H new ATOM 0 HG3 LYS A 36 3.111 19.769 14.357 1.00 0.37 H new ATOM 0 HD2 LYS A 36 2.115 17.466 14.543 1.00 0.63 H new ATOM 0 HD3 LYS A 36 3.721 16.769 14.613 1.00 0.63 H new ATOM 0 HE2 LYS A 36 2.842 16.998 16.911 1.00 0.56 H new ATOM 0 HE3 LYS A 36 4.200 18.087 16.707 1.00 0.56 H new ATOM 0 HZ1 LYS A 36 1.890 18.883 17.695 1.00 0.66 H new ATOM 0 HZ2 LYS A 36 2.875 19.919 16.777 1.00 0.66 H new ATOM 0 HZ3 LYS A 36 1.546 19.148 16.053 1.00 0.66 H new ATOM 555 N GLN A 37 6.565 19.509 11.850 1.00 0.31 N ATOM 556 CA GLN A 37 7.977 19.846 12.221 1.00 0.39 C ATOM 557 C GLN A 37 8.198 21.351 12.029 1.00 0.43 C ATOM 558 O GLN A 37 8.601 22.046 12.940 1.00 0.50 O ATOM 559 CB GLN A 37 8.922 19.023 11.322 1.00 0.47 C ATOM 560 CG GLN A 37 10.390 19.300 11.707 1.00 0.67 C ATOM 561 CD GLN A 37 11.310 18.406 10.867 1.00 0.89 C ATOM 562 OE1 GLN A 37 11.341 18.485 9.655 1.00 1.05 O ATOM 563 NE2 GLN A 37 12.078 17.544 11.474 1.00 1.09 N ATOM 0 H GLN A 37 6.459 18.666 11.285 1.00 0.31 H new ATOM 0 HA GLN A 37 8.179 19.603 13.264 1.00 0.39 H new ATOM 0 HB2 GLN A 37 8.704 17.960 11.428 1.00 0.47 H new ATOM 0 HB3 GLN A 37 8.757 19.280 10.276 1.00 0.47 H new ATOM 0 HG2 GLN A 37 10.631 20.350 11.539 1.00 0.67 H new ATOM 0 HG3 GLN A 37 10.543 19.104 12.768 1.00 0.67 H new ATOM 0 HE21 GLN A 37 12.058 17.471 12.491 1.00 1.09 H new ATOM 0 HE22 GLN A 37 12.698 16.943 10.931 1.00 1.09 H new ATOM 572 N TYR A 38 7.901 21.803 10.835 1.00 0.42 N ATOM 573 CA TYR A 38 8.072 23.256 10.530 1.00 0.50 C ATOM 574 C TYR A 38 7.204 24.136 11.457 1.00 0.47 C ATOM 575 O TYR A 38 7.718 24.977 12.164 1.00 0.56 O ATOM 576 CB TYR A 38 7.681 23.520 9.053 1.00 0.56 C ATOM 577 CG TYR A 38 7.806 25.034 8.792 1.00 0.61 C ATOM 578 CD1 TYR A 38 9.036 25.666 8.843 1.00 0.75 C ATOM 579 CD2 TYR A 38 6.678 25.784 8.517 1.00 0.71 C ATOM 580 CE1 TYR A 38 9.132 27.029 8.628 1.00 0.86 C ATOM 581 CE2 TYR A 38 6.774 27.142 8.302 1.00 0.80 C ATOM 582 CZ TYR A 38 8.001 27.773 8.357 1.00 0.82 C ATOM 583 OH TYR A 38 8.094 29.134 8.148 1.00 0.98 O ATOM 0 H TYR A 38 7.550 21.233 10.065 1.00 0.42 H new ATOM 0 HA TYR A 38 9.117 23.518 10.697 1.00 0.50 H new ATOM 0 HB2 TYR A 38 8.333 22.962 8.380 1.00 0.56 H new ATOM 0 HB3 TYR A 38 6.662 23.183 8.862 1.00 0.56 H new ATOM 0 HD1 TYR A 38 9.926 25.092 9.052 1.00 0.75 H new ATOM 0 HD2 TYR A 38 5.713 25.302 8.470 1.00 0.71 H new ATOM 0 HE1 TYR A 38 10.096 27.514 8.672 1.00 0.86 H new ATOM 0 HE2 TYR A 38 5.884 27.716 8.089 1.00 0.80 H new ATOM 0 HH TYR A 38 7.202 29.499 7.969 1.00 0.98 H new ATOM 593 N ALA A 39 5.914 23.921 11.437 1.00 0.41 N ATOM 594 CA ALA A 39 4.980 24.723 12.297 1.00 0.43 C ATOM 595 C ALA A 39 5.341 24.714 13.788 1.00 0.45 C ATOM 596 O ALA A 39 5.053 25.662 14.490 1.00 0.56 O ATOM 597 CB ALA A 39 3.557 24.181 12.102 1.00 0.43 C ATOM 0 H ALA A 39 5.459 23.217 10.856 1.00 0.41 H new ATOM 0 HA ALA A 39 5.061 25.763 11.980 1.00 0.43 H new ATOM 0 HB1 ALA A 39 2.863 24.751 12.719 1.00 0.43 H new ATOM 0 HB2 ALA A 39 3.272 24.275 11.054 1.00 0.43 H new ATOM 0 HB3 ALA A 39 3.524 23.131 12.394 1.00 0.43 H new ATOM 603 N ASN A 40 5.957 23.645 14.223 1.00 0.48 N ATOM 604 CA ASN A 40 6.372 23.497 15.649 1.00 0.53 C ATOM 605 C ASN A 40 7.581 24.419 15.816 1.00 0.59 C ATOM 606 O ASN A 40 7.566 25.276 16.680 1.00 0.72 O ATOM 607 CB ASN A 40 6.734 22.015 15.896 1.00 0.55 C ATOM 608 CG ASN A 40 7.092 21.788 17.370 1.00 0.64 C ATOM 609 OD1 ASN A 40 8.105 22.244 17.860 1.00 0.64 O ATOM 610 ND2 ASN A 40 6.282 21.082 18.113 1.00 0.82 N ATOM 0 H ASN A 40 6.195 22.848 13.633 1.00 0.48 H new ATOM 0 HA ASN A 40 5.594 23.765 16.364 1.00 0.53 H new ATOM 0 HB2 ASN A 40 5.894 21.378 15.617 1.00 0.55 H new ATOM 0 HB3 ASN A 40 7.574 21.729 15.263 1.00 0.55 H new ATOM 0 HD21 ASN A 40 6.503 20.918 19.095 1.00 0.82 H new ATOM 0 HD22 ASN A 40 5.428 20.695 17.711 1.00 0.82 H new ATOM 617 N ASP A 41 8.579 24.201 14.988 1.00 0.57 N ATOM 618 CA ASP A 41 9.830 25.025 15.011 1.00 0.68 C ATOM 619 C ASP A 41 9.426 26.502 15.143 1.00 0.75 C ATOM 620 O ASP A 41 9.908 27.221 15.996 1.00 0.89 O ATOM 621 CB ASP A 41 10.589 24.775 13.706 1.00 0.66 C ATOM 622 CG ASP A 41 11.935 25.521 13.694 1.00 0.86 C ATOM 623 OD1 ASP A 41 11.887 26.735 13.568 1.00 0.88 O ATOM 624 OD2 ASP A 41 12.938 24.836 13.813 1.00 1.50 O ATOM 0 H ASP A 41 8.576 23.467 14.280 1.00 0.57 H new ATOM 0 HA ASP A 41 10.475 24.760 15.849 1.00 0.68 H new ATOM 0 HB2 ASP A 41 10.761 23.706 13.582 1.00 0.66 H new ATOM 0 HB3 ASP A 41 9.982 25.100 12.861 1.00 0.66 H new ATOM 629 N ASN A 42 8.534 26.875 14.256 1.00 0.70 N ATOM 630 CA ASN A 42 7.995 28.266 14.206 1.00 0.81 C ATOM 631 C ASN A 42 7.347 28.602 15.569 1.00 0.83 C ATOM 632 O ASN A 42 7.772 29.526 16.235 1.00 1.06 O ATOM 633 CB ASN A 42 6.977 28.319 13.048 1.00 0.80 C ATOM 634 CG ASN A 42 6.493 29.756 12.808 1.00 0.94 C ATOM 635 OD1 ASN A 42 5.931 30.390 13.679 1.00 1.05 O ATOM 636 ND2 ASN A 42 6.687 30.314 11.643 1.00 0.99 N ATOM 0 H ASN A 42 8.148 26.253 13.546 1.00 0.70 H new ATOM 0 HA ASN A 42 8.775 29.006 14.027 1.00 0.81 H new ATOM 0 HB2 ASN A 42 7.434 27.929 12.139 1.00 0.80 H new ATOM 0 HB3 ASN A 42 6.126 27.678 13.277 1.00 0.80 H new ATOM 0 HD21 ASN A 42 6.368 31.268 11.475 1.00 0.99 H new ATOM 0 HD22 ASN A 42 7.157 29.795 10.901 1.00 0.99 H new ATOM 643 N GLY A 43 6.342 27.841 15.935 1.00 0.67 N ATOM 644 CA GLY A 43 5.618 28.039 17.231 1.00 0.74 C ATOM 645 C GLY A 43 4.173 28.501 17.017 1.00 0.65 C ATOM 646 O GLY A 43 3.699 29.378 17.712 1.00 0.77 O ATOM 0 H GLY A 43 5.984 27.069 15.372 1.00 0.67 H new ATOM 0 HA2 GLY A 43 5.620 27.106 17.794 1.00 0.74 H new ATOM 0 HA3 GLY A 43 6.149 28.776 17.834 1.00 0.74 H new ATOM 650 N VAL A 44 3.520 27.891 16.059 1.00 0.59 N ATOM 651 CA VAL A 44 2.095 28.241 15.742 1.00 0.69 C ATOM 652 C VAL A 44 1.231 26.969 15.701 1.00 0.70 C ATOM 653 O VAL A 44 0.633 26.639 14.695 1.00 0.89 O ATOM 654 CB VAL A 44 2.074 29.005 14.366 1.00 0.87 C ATOM 655 CG1 VAL A 44 2.756 30.384 14.525 1.00 1.04 C ATOM 656 CG2 VAL A 44 2.812 28.203 13.256 1.00 0.86 C ATOM 0 H VAL A 44 3.917 27.156 15.474 1.00 0.59 H new ATOM 0 HA VAL A 44 1.676 28.885 16.515 1.00 0.69 H new ATOM 0 HB VAL A 44 1.032 29.128 14.070 1.00 0.87 H new ATOM 0 HG11 VAL A 44 2.740 30.910 13.571 1.00 1.04 H new ATOM 0 HG12 VAL A 44 2.221 30.971 15.272 1.00 1.04 H new ATOM 0 HG13 VAL A 44 3.789 30.244 14.845 1.00 1.04 H new ATOM 0 HG21 VAL A 44 2.777 28.761 12.320 1.00 0.86 H new ATOM 0 HG22 VAL A 44 3.851 28.049 13.548 1.00 0.86 H new ATOM 0 HG23 VAL A 44 2.326 27.237 13.121 1.00 0.86 H new ATOM 666 N ASP A 45 1.195 26.293 16.824 1.00 0.68 N ATOM 667 CA ASP A 45 0.402 25.026 16.947 1.00 0.91 C ATOM 668 C ASP A 45 -0.620 25.025 18.106 1.00 0.91 C ATOM 669 O ASP A 45 -0.257 25.110 19.263 1.00 1.23 O ATOM 670 CB ASP A 45 1.400 23.860 17.126 1.00 1.08 C ATOM 671 CG ASP A 45 0.724 22.465 17.161 1.00 1.37 C ATOM 672 OD1 ASP A 45 -0.465 22.360 16.888 1.00 1.54 O ATOM 673 OD2 ASP A 45 1.474 21.555 17.468 1.00 1.60 O ATOM 0 H ASP A 45 1.688 26.568 17.673 1.00 0.68 H new ATOM 0 HA ASP A 45 -0.192 24.922 16.039 1.00 0.91 H new ATOM 0 HB2 ASP A 45 2.124 23.884 16.311 1.00 1.08 H new ATOM 0 HB3 ASP A 45 1.957 24.008 18.051 1.00 1.08 H new ATOM 678 N GLY A 46 -1.872 24.934 17.731 1.00 0.66 N ATOM 679 CA GLY A 46 -3.020 24.906 18.696 1.00 0.68 C ATOM 680 C GLY A 46 -3.858 23.674 18.314 1.00 0.59 C ATOM 681 O GLY A 46 -4.110 22.792 19.110 1.00 0.75 O ATOM 0 H GLY A 46 -2.158 24.875 16.754 1.00 0.66 H new ATOM 0 HA2 GLY A 46 -2.665 24.834 19.724 1.00 0.68 H new ATOM 0 HA3 GLY A 46 -3.612 25.819 18.626 1.00 0.68 H new ATOM 685 N GLU A 47 -4.251 23.701 17.066 1.00 0.48 N ATOM 686 CA GLU A 47 -5.078 22.635 16.406 1.00 0.51 C ATOM 687 C GLU A 47 -4.212 22.252 15.199 1.00 0.41 C ATOM 688 O GLU A 47 -3.684 23.145 14.570 1.00 0.44 O ATOM 689 CB GLU A 47 -6.424 23.282 16.021 1.00 0.72 C ATOM 690 CG GLU A 47 -7.349 22.308 15.265 1.00 0.95 C ATOM 691 CD GLU A 47 -6.976 22.255 13.767 1.00 1.24 C ATOM 692 OE1 GLU A 47 -7.101 23.285 13.121 1.00 1.67 O ATOM 693 OE2 GLU A 47 -6.587 21.174 13.359 1.00 1.36 O ATOM 0 H GLU A 47 -4.017 24.469 16.437 1.00 0.48 H new ATOM 0 HA GLU A 47 -5.320 21.756 17.003 1.00 0.51 H new ATOM 0 HB2 GLU A 47 -6.927 23.631 16.923 1.00 0.72 H new ATOM 0 HB3 GLU A 47 -6.238 24.158 15.400 1.00 0.72 H new ATOM 0 HG2 GLU A 47 -7.270 21.312 15.700 1.00 0.95 H new ATOM 0 HG3 GLU A 47 -8.386 22.623 15.376 1.00 0.95 H new ATOM 700 N TRP A 48 -4.077 20.984 14.887 1.00 0.45 N ATOM 701 CA TRP A 48 -3.216 20.604 13.714 1.00 0.39 C ATOM 702 C TRP A 48 -3.752 19.325 13.025 1.00 0.43 C ATOM 703 O TRP A 48 -3.414 18.228 13.426 1.00 0.54 O ATOM 704 CB TRP A 48 -1.873 20.412 14.293 1.00 0.41 C ATOM 705 CG TRP A 48 -0.657 20.818 13.454 1.00 0.37 C ATOM 706 CD1 TRP A 48 0.531 20.917 14.077 1.00 0.41 C ATOM 707 CD2 TRP A 48 -0.501 21.145 12.149 1.00 0.34 C ATOM 708 NE1 TRP A 48 1.358 21.299 13.137 1.00 0.43 N ATOM 709 CE2 TRP A 48 0.830 21.465 11.941 1.00 0.39 C ATOM 710 CE3 TRP A 48 -1.365 21.223 11.081 1.00 0.34 C ATOM 711 CZ2 TRP A 48 1.289 21.851 10.709 1.00 0.43 C ATOM 712 CZ3 TRP A 48 -0.909 21.612 9.843 1.00 0.40 C ATOM 713 CH2 TRP A 48 0.417 21.926 9.658 1.00 0.44 C ATOM 0 H TRP A 48 -4.515 20.207 15.381 1.00 0.45 H new ATOM 0 HA TRP A 48 -3.207 21.362 12.930 1.00 0.39 H new ATOM 0 HB2 TRP A 48 -1.832 20.968 15.230 1.00 0.41 H new ATOM 0 HB3 TRP A 48 -1.767 19.357 14.544 1.00 0.41 H new ATOM 0 HD1 TRP A 48 0.752 20.725 15.117 1.00 0.41 H new ATOM 0 HE1 TRP A 48 2.349 21.458 13.319 1.00 0.43 H new ATOM 0 HE3 TRP A 48 -2.408 20.977 11.216 1.00 0.34 H new ATOM 0 HZ2 TRP A 48 2.332 22.094 10.569 1.00 0.43 H new ATOM 0 HZ3 TRP A 48 -1.596 21.671 9.012 1.00 0.40 H new ATOM 0 HH2 TRP A 48 0.769 22.231 8.684 1.00 0.44 H new ATOM 724 N THR A 49 -4.566 19.480 12.019 1.00 0.47 N ATOM 725 CA THR A 49 -5.131 18.264 11.310 1.00 0.49 C ATOM 726 C THR A 49 -5.290 18.492 9.816 1.00 0.54 C ATOM 727 O THR A 49 -4.681 19.393 9.301 1.00 0.74 O ATOM 728 CB THR A 49 -6.501 17.900 11.922 1.00 0.50 C ATOM 729 OG1 THR A 49 -6.426 18.252 13.295 1.00 0.60 O ATOM 730 CG2 THR A 49 -6.558 16.378 12.016 1.00 0.52 C ATOM 0 H THR A 49 -4.871 20.380 11.649 1.00 0.47 H new ATOM 0 HA THR A 49 -4.423 17.446 11.446 1.00 0.49 H new ATOM 0 HB THR A 49 -7.310 18.360 11.355 1.00 0.50 H new ATOM 0 HG1 THR A 49 -6.585 19.214 13.395 1.00 0.60 H new ATOM 0 HG21 THR A 49 -7.513 16.075 12.445 1.00 0.52 H new ATOM 0 HG22 THR A 49 -6.455 15.948 11.020 1.00 0.52 H new ATOM 0 HG23 THR A 49 -5.746 16.022 12.651 1.00 0.52 H new ATOM 738 N TYR A 50 -6.079 17.682 9.152 1.00 0.43 N ATOM 739 CA TYR A 50 -6.304 17.829 7.674 1.00 0.45 C ATOM 740 C TYR A 50 -7.755 18.197 7.293 1.00 0.48 C ATOM 741 O TYR A 50 -8.675 17.855 8.011 1.00 0.56 O ATOM 742 CB TYR A 50 -5.829 16.486 7.045 1.00 0.42 C ATOM 743 CG TYR A 50 -6.952 15.669 6.390 1.00 0.34 C ATOM 744 CD1 TYR A 50 -7.826 14.966 7.194 1.00 0.39 C ATOM 745 CD2 TYR A 50 -7.105 15.617 5.017 1.00 0.40 C ATOM 746 CE1 TYR A 50 -8.839 14.218 6.641 1.00 0.45 C ATOM 747 CE2 TYR A 50 -8.124 14.865 4.460 1.00 0.42 C ATOM 748 CZ TYR A 50 -8.995 14.160 5.272 1.00 0.42 C ATOM 749 OH TYR A 50 -10.006 13.395 4.730 1.00 0.54 O ATOM 0 H TYR A 50 -6.588 16.908 9.579 1.00 0.43 H new ATOM 0 HA TYR A 50 -5.737 18.674 7.284 1.00 0.45 H new ATOM 0 HB2 TYR A 50 -5.065 16.698 6.297 1.00 0.42 H new ATOM 0 HB3 TYR A 50 -5.358 15.881 7.820 1.00 0.42 H new ATOM 0 HD1 TYR A 50 -7.713 15.004 8.267 1.00 0.39 H new ATOM 0 HD2 TYR A 50 -6.428 16.164 4.378 1.00 0.40 H new ATOM 0 HE1 TYR A 50 -9.516 13.673 7.282 1.00 0.45 H new ATOM 0 HE2 TYR A 50 -8.240 14.828 3.387 1.00 0.42 H new ATOM 0 HH TYR A 50 -9.674 12.930 3.934 1.00 0.54 H new ATOM 759 N ASP A 51 -7.911 18.884 6.175 1.00 0.47 N ATOM 760 CA ASP A 51 -9.281 19.299 5.719 1.00 0.53 C ATOM 761 C ASP A 51 -9.520 19.484 4.227 1.00 0.47 C ATOM 762 O ASP A 51 -9.696 20.576 3.718 1.00 0.53 O ATOM 763 CB ASP A 51 -9.599 20.575 6.428 1.00 0.66 C ATOM 764 CG ASP A 51 -11.100 20.965 6.427 1.00 0.77 C ATOM 765 OD1 ASP A 51 -11.919 20.173 5.985 1.00 1.15 O ATOM 766 OD2 ASP A 51 -11.341 22.069 6.889 1.00 0.94 O ATOM 0 H ASP A 51 -7.148 19.173 5.563 1.00 0.47 H new ATOM 0 HA ASP A 51 -9.932 18.459 5.962 1.00 0.53 H new ATOM 0 HB2 ASP A 51 -9.260 20.494 7.461 1.00 0.66 H new ATOM 0 HB3 ASP A 51 -9.029 21.382 5.968 1.00 0.66 H new ATOM 771 N ASP A 52 -9.510 18.369 3.580 1.00 0.46 N ATOM 772 CA ASP A 52 -9.733 18.342 2.105 1.00 0.39 C ATOM 773 C ASP A 52 -10.777 17.323 1.735 1.00 0.42 C ATOM 774 O ASP A 52 -11.645 17.533 0.911 1.00 0.47 O ATOM 775 CB ASP A 52 -8.481 17.961 1.375 1.00 0.32 C ATOM 776 CG ASP A 52 -8.703 18.148 -0.142 1.00 0.33 C ATOM 777 OD1 ASP A 52 -8.560 19.277 -0.580 1.00 0.49 O ATOM 778 OD2 ASP A 52 -9.012 17.153 -0.775 1.00 0.43 O ATOM 0 H ASP A 52 -9.355 17.456 4.007 1.00 0.46 H new ATOM 0 HA ASP A 52 -10.053 19.345 1.824 1.00 0.39 H new ATOM 0 HB2 ASP A 52 -7.647 18.577 1.712 1.00 0.32 H new ATOM 0 HB3 ASP A 52 -8.220 16.925 1.592 1.00 0.32 H new ATOM 783 N ALA A 53 -10.562 16.249 2.435 1.00 0.44 N ATOM 784 CA ALA A 53 -11.337 14.978 2.370 1.00 0.48 C ATOM 785 C ALA A 53 -10.268 14.053 1.746 1.00 0.45 C ATOM 786 O ALA A 53 -10.225 12.869 2.019 1.00 0.57 O ATOM 787 CB ALA A 53 -12.557 15.035 1.409 1.00 0.52 C ATOM 0 H ALA A 53 -9.804 16.201 3.116 1.00 0.44 H new ATOM 0 HA ALA A 53 -11.757 14.691 3.334 1.00 0.48 H new ATOM 0 HB1 ALA A 53 -13.071 14.074 1.416 1.00 0.52 H new ATOM 0 HB2 ALA A 53 -13.243 15.815 1.738 1.00 0.52 H new ATOM 0 HB3 ALA A 53 -12.214 15.256 0.398 1.00 0.52 H new ATOM 793 N THR A 54 -9.436 14.658 0.914 1.00 0.40 N ATOM 794 CA THR A 54 -8.336 13.939 0.213 1.00 0.42 C ATOM 795 C THR A 54 -6.930 14.464 0.569 1.00 0.36 C ATOM 796 O THR A 54 -6.123 13.671 1.016 1.00 0.42 O ATOM 797 CB THR A 54 -8.546 14.058 -1.316 1.00 0.44 C ATOM 798 OG1 THR A 54 -9.906 13.701 -1.526 1.00 0.56 O ATOM 799 CG2 THR A 54 -7.768 12.961 -2.068 1.00 0.57 C ATOM 0 H THR A 54 -9.486 15.653 0.694 1.00 0.40 H new ATOM 0 HA THR A 54 -8.379 12.901 0.543 1.00 0.42 H new ATOM 0 HB THR A 54 -8.244 15.050 -1.652 1.00 0.44 H new ATOM 0 HG1 THR A 54 -10.115 13.756 -2.482 1.00 0.56 H new ATOM 0 HG21 THR A 54 -7.933 13.068 -3.140 1.00 0.57 H new ATOM 0 HG22 THR A 54 -6.704 13.058 -1.853 1.00 0.57 H new ATOM 0 HG23 THR A 54 -8.116 11.980 -1.743 1.00 0.57 H new ATOM 807 N LYS A 55 -6.643 15.742 0.386 1.00 0.29 N ATOM 808 CA LYS A 55 -5.251 16.211 0.736 1.00 0.28 C ATOM 809 C LYS A 55 -4.884 17.660 1.183 1.00 0.25 C ATOM 810 O LYS A 55 -3.955 18.253 0.662 1.00 0.29 O ATOM 811 CB LYS A 55 -4.343 15.822 -0.473 1.00 0.34 C ATOM 812 CG LYS A 55 -4.814 16.556 -1.748 1.00 0.39 C ATOM 813 CD LYS A 55 -3.841 16.237 -2.901 1.00 0.67 C ATOM 814 CE LYS A 55 -4.208 17.072 -4.138 1.00 0.80 C ATOM 815 NZ LYS A 55 -4.043 18.528 -3.845 1.00 0.89 N ATOM 0 H LYS A 55 -7.280 16.452 0.026 1.00 0.29 H new ATOM 0 HA LYS A 55 -5.111 15.718 1.698 1.00 0.28 H new ATOM 0 HB2 LYS A 55 -3.306 16.080 -0.257 1.00 0.34 H new ATOM 0 HB3 LYS A 55 -4.377 14.744 -0.631 1.00 0.34 H new ATOM 0 HG2 LYS A 55 -5.824 16.243 -2.011 1.00 0.39 H new ATOM 0 HG3 LYS A 55 -4.849 17.631 -1.572 1.00 0.39 H new ATOM 0 HD2 LYS A 55 -2.817 16.453 -2.596 1.00 0.67 H new ATOM 0 HD3 LYS A 55 -3.884 15.175 -3.142 1.00 0.67 H new ATOM 0 HE2 LYS A 55 -3.574 16.789 -4.978 1.00 0.80 H new ATOM 0 HE3 LYS A 55 -5.237 16.867 -4.432 1.00 0.80 H new ATOM 0 HZ1 LYS A 55 -3.924 19.050 -4.737 1.00 0.89 H new ATOM 0 HZ2 LYS A 55 -4.886 18.880 -3.347 1.00 0.89 H new ATOM 0 HZ3 LYS A 55 -3.204 18.669 -3.247 1.00 0.89 H new ATOM 829 N THR A 56 -5.595 18.196 2.138 1.00 0.24 N ATOM 830 CA THR A 56 -5.294 19.594 2.643 1.00 0.28 C ATOM 831 C THR A 56 -4.944 19.394 4.100 1.00 0.31 C ATOM 832 O THR A 56 -5.491 18.518 4.741 1.00 0.47 O ATOM 833 CB THR A 56 -6.511 20.571 2.646 1.00 0.35 C ATOM 834 OG1 THR A 56 -6.949 20.653 1.298 1.00 0.39 O ATOM 835 CG2 THR A 56 -6.061 22.020 2.934 1.00 0.48 C ATOM 0 H THR A 56 -6.378 17.734 2.601 1.00 0.24 H new ATOM 0 HA THR A 56 -4.532 20.031 1.997 1.00 0.28 H new ATOM 0 HB THR A 56 -7.239 20.218 3.376 1.00 0.35 H new ATOM 0 HG1 THR A 56 -7.719 21.257 1.240 1.00 0.39 H new ATOM 0 HG21 THR A 56 -6.930 22.678 2.930 1.00 0.48 H new ATOM 0 HG22 THR A 56 -5.577 22.064 3.910 1.00 0.48 H new ATOM 0 HG23 THR A 56 -5.358 22.342 2.166 1.00 0.48 H new ATOM 843 N PHE A 57 -4.047 20.205 4.585 1.00 0.28 N ATOM 844 CA PHE A 57 -3.650 20.083 6.004 1.00 0.32 C ATOM 845 C PHE A 57 -3.895 21.499 6.530 1.00 0.32 C ATOM 846 O PHE A 57 -3.754 22.469 5.815 1.00 0.39 O ATOM 847 CB PHE A 57 -2.183 19.640 6.053 1.00 0.36 C ATOM 848 CG PHE A 57 -2.096 18.506 7.101 1.00 0.43 C ATOM 849 CD1 PHE A 57 -2.376 17.205 6.714 1.00 0.50 C ATOM 850 CD2 PHE A 57 -1.785 18.747 8.417 1.00 0.96 C ATOM 851 CE1 PHE A 57 -2.347 16.176 7.626 1.00 0.55 C ATOM 852 CE2 PHE A 57 -1.752 17.725 9.341 1.00 1.02 C ATOM 853 CZ PHE A 57 -2.038 16.437 8.939 1.00 0.61 C ATOM 0 H PHE A 57 -3.577 20.942 4.059 1.00 0.28 H new ATOM 0 HA PHE A 57 -4.190 19.348 6.601 1.00 0.32 H new ATOM 0 HB2 PHE A 57 -1.852 19.290 5.075 1.00 0.36 H new ATOM 0 HB3 PHE A 57 -1.536 20.473 6.329 1.00 0.36 H new ATOM 0 HD1 PHE A 57 -2.620 16.997 5.683 1.00 0.50 H new ATOM 0 HD2 PHE A 57 -1.562 19.755 8.733 1.00 0.96 H new ATOM 0 HE1 PHE A 57 -2.566 15.166 7.311 1.00 0.55 H new ATOM 0 HE2 PHE A 57 -1.504 17.931 10.372 1.00 1.02 H new ATOM 0 HZ PHE A 57 -2.019 15.632 9.658 1.00 0.61 H new ATOM 863 N THR A 58 -4.265 21.598 7.768 1.00 0.29 N ATOM 864 CA THR A 58 -4.545 22.928 8.383 1.00 0.30 C ATOM 865 C THR A 58 -4.077 23.001 9.824 1.00 0.31 C ATOM 866 O THR A 58 -4.271 22.080 10.593 1.00 0.37 O ATOM 867 CB THR A 58 -6.028 23.244 8.474 1.00 0.33 C ATOM 868 OG1 THR A 58 -6.719 22.527 7.455 1.00 0.60 O ATOM 869 CG2 THR A 58 -6.332 24.721 8.151 1.00 0.52 C ATOM 0 H THR A 58 -4.389 20.804 8.396 1.00 0.29 H new ATOM 0 HA THR A 58 -4.019 23.624 7.729 1.00 0.30 H new ATOM 0 HB THR A 58 -6.331 22.990 9.490 1.00 0.33 H new ATOM 0 HG1 THR A 58 -7.677 22.725 7.508 1.00 0.60 H new ATOM 0 HG21 THR A 58 -7.405 24.897 8.229 1.00 0.52 H new ATOM 0 HG22 THR A 58 -5.806 25.364 8.857 1.00 0.52 H new ATOM 0 HG23 THR A 58 -6.000 24.948 7.138 1.00 0.52 H new ATOM 877 N VAL A 59 -3.496 24.120 10.122 1.00 0.30 N ATOM 878 CA VAL A 59 -2.985 24.375 11.490 1.00 0.29 C ATOM 879 C VAL A 59 -3.588 25.688 11.963 1.00 0.33 C ATOM 880 O VAL A 59 -3.648 26.657 11.236 1.00 0.42 O ATOM 881 CB VAL A 59 -1.479 24.461 11.415 1.00 0.28 C ATOM 882 CG1 VAL A 59 -1.074 25.478 10.417 1.00 0.35 C ATOM 883 CG2 VAL A 59 -0.807 24.700 12.774 1.00 0.35 C ATOM 0 H VAL A 59 -3.350 24.885 9.463 1.00 0.30 H new ATOM 0 HA VAL A 59 -3.255 23.584 12.189 1.00 0.29 H new ATOM 0 HB VAL A 59 -1.123 23.483 11.090 1.00 0.28 H new ATOM 0 HG11 VAL A 59 0.014 25.531 10.372 1.00 0.35 H new ATOM 0 HG12 VAL A 59 -1.465 25.202 9.437 1.00 0.35 H new ATOM 0 HG13 VAL A 59 -1.473 26.450 10.706 1.00 0.35 H new ATOM 0 HG21 VAL A 59 0.274 24.750 12.642 1.00 0.35 H new ATOM 0 HG22 VAL A 59 -1.165 25.639 13.197 1.00 0.35 H new ATOM 0 HG23 VAL A 59 -1.052 23.881 13.450 1.00 0.35 H new ATOM 893 N THR A 60 -4.024 25.669 13.181 1.00 0.34 N ATOM 894 CA THR A 60 -4.634 26.897 13.774 1.00 0.39 C ATOM 895 C THR A 60 -3.994 27.082 15.137 1.00 0.34 C ATOM 896 O THR A 60 -3.529 26.122 15.713 1.00 0.40 O ATOM 897 CB THR A 60 -6.161 26.706 13.917 1.00 0.44 C ATOM 898 OG1 THR A 60 -6.632 26.447 12.599 1.00 0.71 O ATOM 899 CG2 THR A 60 -6.862 28.019 14.316 1.00 0.57 C ATOM 0 H THR A 60 -3.988 24.859 13.800 1.00 0.34 H new ATOM 0 HA THR A 60 -4.467 27.771 13.144 1.00 0.39 H new ATOM 0 HB THR A 60 -6.358 25.932 14.658 1.00 0.44 H new ATOM 0 HG1 THR A 60 -6.849 25.496 12.510 1.00 0.71 H new ATOM 0 HG21 THR A 60 -7.934 27.846 14.407 1.00 0.57 H new ATOM 0 HG22 THR A 60 -6.468 28.366 15.271 1.00 0.57 H new ATOM 0 HG23 THR A 60 -6.680 28.775 13.552 1.00 0.57 H new ATOM 907 N GLU A 61 -3.993 28.300 15.611 1.00 0.38 N ATOM 908 CA GLU A 61 -3.390 28.579 16.948 1.00 0.39 C ATOM 909 C GLU A 61 -4.550 29.012 17.861 1.00 0.40 C ATOM 910 O GLU A 61 -4.523 30.033 18.523 1.00 0.66 O ATOM 911 CB GLU A 61 -2.331 29.692 16.757 1.00 0.54 C ATOM 912 CG GLU A 61 -1.475 29.855 18.034 1.00 0.73 C ATOM 913 CD GLU A 61 -0.489 31.028 17.855 1.00 0.85 C ATOM 914 OE1 GLU A 61 0.319 30.940 16.944 1.00 1.14 O ATOM 915 OE2 GLU A 61 -0.597 31.955 18.643 1.00 0.95 O ATOM 0 H GLU A 61 -4.382 29.112 15.132 1.00 0.38 H new ATOM 0 HA GLU A 61 -2.890 27.721 17.397 1.00 0.39 H new ATOM 0 HB2 GLU A 61 -1.688 29.448 15.911 1.00 0.54 H new ATOM 0 HB3 GLU A 61 -2.825 30.635 16.521 1.00 0.54 H new ATOM 0 HG2 GLU A 61 -2.119 30.037 18.894 1.00 0.73 H new ATOM 0 HG3 GLU A 61 -0.927 28.935 18.236 1.00 0.73 H new ATOM 922 N LYS A 62 -5.549 28.169 17.845 1.00 0.29 N ATOM 923 CA LYS A 62 -6.792 28.375 18.652 1.00 0.36 C ATOM 924 C LYS A 62 -6.975 27.154 19.587 1.00 0.83 C ATOM 925 O LYS A 62 -7.332 26.093 19.112 1.00 1.22 O ATOM 926 CB LYS A 62 -8.006 28.519 17.684 1.00 0.43 C ATOM 927 CG LYS A 62 -9.338 28.731 18.467 1.00 0.45 C ATOM 928 CD LYS A 62 -9.301 30.053 19.278 1.00 0.90 C ATOM 929 CE LYS A 62 -10.611 30.228 20.067 1.00 1.10 C ATOM 930 NZ LYS A 62 -10.581 31.509 20.837 1.00 1.86 N ATOM 0 H LYS A 62 -5.555 27.316 17.286 1.00 0.29 H new ATOM 0 HA LYS A 62 -6.720 29.280 19.256 1.00 0.36 H new ATOM 0 HB2 LYS A 62 -7.839 29.361 17.012 1.00 0.43 H new ATOM 0 HB3 LYS A 62 -8.086 27.627 17.063 1.00 0.43 H new ATOM 0 HG2 LYS A 62 -10.175 28.751 17.769 1.00 0.45 H new ATOM 0 HG3 LYS A 62 -9.506 27.891 19.141 1.00 0.45 H new ATOM 0 HD2 LYS A 62 -8.453 30.044 19.963 1.00 0.90 H new ATOM 0 HD3 LYS A 62 -9.158 30.898 18.604 1.00 0.90 H new ATOM 0 HE2 LYS A 62 -11.460 30.226 19.383 1.00 1.10 H new ATOM 0 HE3 LYS A 62 -10.749 29.388 20.748 1.00 1.10 H new ATOM 0 HZ1 LYS A 62 -11.470 31.617 21.366 1.00 1.86 H new ATOM 0 HZ2 LYS A 62 -9.782 31.495 21.502 1.00 1.86 H new ATOM 0 HZ3 LYS A 62 -10.470 32.307 20.179 1.00 1.86 H new ATOM 944 N PRO A 63 -6.732 27.314 20.875 1.00 1.23 N ATOM 945 CA PRO A 63 -6.868 26.227 21.880 1.00 1.67 C ATOM 946 C PRO A 63 -8.305 26.113 22.430 1.00 1.06 C ATOM 947 O PRO A 63 -9.240 26.619 21.842 1.00 0.74 O ATOM 948 CB PRO A 63 -5.823 26.610 22.924 1.00 2.39 C ATOM 949 CG PRO A 63 -6.005 28.151 23.003 1.00 2.25 C ATOM 950 CD PRO A 63 -6.264 28.578 21.526 1.00 1.69 C ATOM 0 HA PRO A 63 -6.697 25.228 21.479 1.00 1.67 H new ATOM 0 HB2 PRO A 63 -6.007 26.127 23.883 1.00 2.39 H new ATOM 0 HB3 PRO A 63 -4.815 26.332 22.615 1.00 2.39 H new ATOM 0 HG2 PRO A 63 -6.840 28.421 23.649 1.00 2.25 H new ATOM 0 HG3 PRO A 63 -5.118 28.637 23.409 1.00 2.25 H new ATOM 0 HD2 PRO A 63 -7.015 29.365 21.461 1.00 1.69 H new ATOM 0 HD3 PRO A 63 -5.359 28.962 21.054 1.00 1.69 H new ATOM 958 N GLU A 64 -8.414 25.446 23.553 1.00 1.07 N ATOM 959 CA GLU A 64 -9.735 25.234 24.226 1.00 0.71 C ATOM 960 C GLU A 64 -9.853 26.085 25.508 1.00 0.86 C ATOM 961 O GLU A 64 -8.884 26.756 25.827 1.00 1.21 O ATOM 962 CB GLU A 64 -9.858 23.723 24.550 1.00 1.02 C ATOM 963 CG GLU A 64 -9.736 22.908 23.236 1.00 1.37 C ATOM 964 CD GLU A 64 -9.726 21.398 23.527 1.00 1.85 C ATOM 965 OE1 GLU A 64 -8.754 20.974 24.134 1.00 2.14 O ATOM 966 OE2 GLU A 64 -10.682 20.752 23.128 1.00 2.06 O ATOM 967 OXT GLU A 64 -10.914 26.021 26.107 1.00 1.11 O ATOM 0 H GLU A 64 -7.623 25.029 24.044 1.00 1.07 H new ATOM 0 HA GLU A 64 -10.545 25.548 23.568 1.00 0.71 H new ATOM 0 HB2 GLU A 64 -9.078 23.425 25.251 1.00 1.02 H new ATOM 0 HB3 GLU A 64 -10.814 23.519 25.031 1.00 1.02 H new ATOM 0 HG2 GLU A 64 -10.568 23.150 22.575 1.00 1.37 H new ATOM 0 HG3 GLU A 64 -8.822 23.188 22.713 1.00 1.37 H new TER 974 GLU A 64