USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 324 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 35 HIS : no HE2:sc= -2.21 K(o=-4.3,f=-16!) USER MOD Set 1.2: A 38 THR OG1 : rot -169:sc= 0.0137 USER MOD Set 1.3: A 40 GLN : amide:sc= -2.13! C(o=-4.3!,f=-5.8!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0437 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -3.05! C(o=-3.1!,f=-4.1!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -147:sc= -0.139 (180deg=-1.87!) USER MOD Single : A 32 TYR OH : rot 120:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 51:sc= 0.766 USER MOD Single : A 42 GLN : amide:sc= -2.31! C(o=-2.3!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 4 -10.564 6.173 3.019 1.00 0.96 N ATOM 34 CA LEU A 4 -10.844 6.053 1.597 1.00 0.86 C ATOM 35 C LEU A 4 -11.299 4.646 1.234 1.00 0.82 C ATOM 36 O LEU A 4 -10.871 3.665 1.848 1.00 0.85 O ATOM 37 CB LEU A 4 -9.595 6.408 0.785 1.00 0.92 C ATOM 38 CG LEU A 4 -9.182 7.879 0.823 1.00 1.26 C ATOM 39 CD1 LEU A 4 -7.911 8.088 0.017 1.00 1.58 C ATOM 40 CD2 LEU A 4 -10.298 8.766 0.290 1.00 1.70 C ATOM 0 HA LEU A 4 -11.651 6.746 1.359 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -8.763 5.805 1.149 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -9.765 6.123 -0.253 1.00 0.92 H new ATOM 0 HG LEU A 4 -8.991 8.156 1.860 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -7.627 9.140 0.052 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -7.109 7.482 0.438 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -8.084 7.793 -1.018 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -9.983 9.809 0.326 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -10.521 8.490 -0.741 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -11.190 8.635 0.902 1.00 1.70 H new ATOM 52 N PRO A 5 -12.193 4.543 0.239 1.00 0.84 N ATOM 53 CA PRO A 5 -12.582 3.262 -0.354 1.00 0.88 C ATOM 54 C PRO A 5 -11.425 2.676 -1.151 1.00 0.82 C ATOM 55 O PRO A 5 -10.613 3.424 -1.699 1.00 0.76 O ATOM 56 CB PRO A 5 -13.746 3.635 -1.275 1.00 0.96 C ATOM 57 CG PRO A 5 -13.526 5.069 -1.605 1.00 1.16 C ATOM 58 CD PRO A 5 -12.897 5.680 -0.387 1.00 0.91 C ATOM 0 HA PRO A 5 -12.854 2.509 0.385 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.752 3.019 -2.174 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.706 3.486 -0.780 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -12.877 5.175 -2.474 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -14.467 5.563 -1.848 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.209 6.484 -0.650 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.645 6.107 0.281 1.00 0.91 H new ATOM 66 N PRO A 6 -11.328 1.341 -1.242 1.00 0.86 N ATOM 67 CA PRO A 6 -10.141 0.703 -1.806 1.00 0.80 C ATOM 68 C PRO A 6 -9.948 1.025 -3.285 1.00 0.73 C ATOM 69 O PRO A 6 -10.897 1.016 -4.071 1.00 0.80 O ATOM 70 CB PRO A 6 -10.414 -0.791 -1.609 1.00 0.91 C ATOM 71 CG PRO A 6 -11.895 -0.904 -1.486 1.00 1.16 C ATOM 72 CD PRO A 6 -12.349 0.366 -0.828 1.00 0.99 C ATOM 0 HA PRO A 6 -9.226 1.050 -1.325 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -10.043 -1.374 -2.452 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -9.915 -1.168 -0.717 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -12.360 -1.026 -2.464 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -12.173 -1.774 -0.891 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -13.345 0.659 -1.161 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -12.393 0.265 0.256 1.00 0.99 H new ATOM 80 N PRO A 7 -8.699 1.317 -3.663 1.00 0.63 N ATOM 81 CA PRO A 7 -8.300 1.637 -5.028 1.00 0.58 C ATOM 82 C PRO A 7 -7.913 0.417 -5.860 1.00 0.60 C ATOM 83 O PRO A 7 -7.585 -0.642 -5.322 1.00 0.64 O ATOM 84 CB PRO A 7 -7.064 2.530 -4.833 1.00 0.51 C ATOM 85 CG PRO A 7 -6.805 2.577 -3.357 1.00 0.54 C ATOM 86 CD PRO A 7 -7.551 1.419 -2.764 1.00 0.60 C ATOM 0 HA PRO A 7 -9.124 2.097 -5.573 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -6.204 2.124 -5.366 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -7.241 3.530 -5.228 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.738 2.502 -3.146 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -7.148 3.520 -2.931 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.954 0.507 -2.757 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.853 1.610 -1.734 1.00 0.60 H new ATOM 94 N SER A 8 -7.977 0.574 -7.171 1.00 0.63 N ATOM 95 CA SER A 8 -7.281 -0.313 -8.079 1.00 0.67 C ATOM 96 C SER A 8 -5.890 0.280 -8.290 1.00 0.57 C ATOM 97 O SER A 8 -5.746 1.504 -8.323 1.00 0.50 O ATOM 98 CB SER A 8 -8.054 -0.416 -9.395 1.00 0.80 C ATOM 99 OG SER A 8 -8.558 0.851 -9.784 1.00 1.57 O ATOM 0 H SER A 8 -8.508 1.314 -7.630 1.00 0.63 H new ATOM 0 HA SER A 8 -7.200 -1.323 -7.677 1.00 0.67 H new ATOM 0 HB2 SER A 8 -7.402 -0.808 -10.175 1.00 0.80 H new ATOM 0 HB3 SER A 8 -8.878 -1.121 -9.284 1.00 0.80 H new ATOM 0 HG SER A 8 -9.047 0.763 -10.629 1.00 1.57 H new ATOM 105 N PRO A 9 -4.842 -0.547 -8.415 1.00 0.62 N ATOM 106 CA PRO A 9 -3.469 -0.049 -8.293 1.00 0.57 C ATOM 107 C PRO A 9 -3.015 0.822 -9.464 1.00 0.49 C ATOM 108 O PRO A 9 -3.278 0.516 -10.629 1.00 0.61 O ATOM 109 CB PRO A 9 -2.641 -1.334 -8.235 1.00 0.79 C ATOM 110 CG PRO A 9 -3.464 -2.356 -8.944 1.00 0.96 C ATOM 111 CD PRO A 9 -4.900 -1.993 -8.678 1.00 0.81 C ATOM 0 HA PRO A 9 -3.364 0.603 -7.426 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -1.673 -1.202 -8.719 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -2.445 -1.631 -7.205 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.253 -2.353 -10.013 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.241 -3.358 -8.578 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.537 -2.221 -9.533 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.302 -2.541 -7.826 1.00 0.81 H new ATOM 119 N PRO A 10 -2.337 1.932 -9.135 1.00 0.44 N ATOM 120 CA PRO A 10 -1.621 2.784 -10.078 1.00 0.52 C ATOM 121 C PRO A 10 -0.164 2.353 -10.247 1.00 0.51 C ATOM 122 O PRO A 10 0.411 1.720 -9.363 1.00 0.50 O ATOM 123 CB PRO A 10 -1.690 4.175 -9.423 1.00 0.67 C ATOM 124 CG PRO A 10 -2.240 3.967 -8.041 1.00 0.72 C ATOM 125 CD PRO A 10 -2.239 2.484 -7.787 1.00 0.56 C ATOM 0 HA PRO A 10 -2.055 2.745 -11.077 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.702 4.635 -9.383 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -2.330 4.844 -9.999 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.630 4.486 -7.301 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -3.249 4.371 -7.962 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.330 2.160 -7.281 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -3.078 2.179 -7.162 1.00 0.56 H new ATOM 133 N ALA A 11 0.433 2.705 -11.375 1.00 0.69 N ATOM 134 CA ALA A 11 1.863 2.506 -11.582 1.00 0.81 C ATOM 135 C ALA A 11 2.660 3.449 -10.680 1.00 0.71 C ATOM 136 O ALA A 11 3.756 3.126 -10.225 1.00 0.74 O ATOM 137 CB ALA A 11 2.221 2.731 -13.042 1.00 1.07 C ATOM 0 H ALA A 11 -0.051 3.132 -12.165 1.00 0.69 H new ATOM 0 HA ALA A 11 2.118 1.479 -11.321 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.291 2.579 -13.182 1.00 1.07 H new ATOM 0 HB2 ALA A 11 1.670 2.026 -13.665 1.00 1.07 H new ATOM 0 HB3 ALA A 11 1.959 3.750 -13.328 1.00 1.07 H new ATOM 143 N ALA A 12 2.080 4.618 -10.431 1.00 0.69 N ATOM 144 CA ALA A 12 2.682 5.646 -9.587 1.00 0.69 C ATOM 145 C ALA A 12 2.797 5.208 -8.129 1.00 0.49 C ATOM 146 O ALA A 12 3.574 5.773 -7.370 1.00 0.53 O ATOM 147 CB ALA A 12 1.888 6.940 -9.684 1.00 0.87 C ATOM 0 H ALA A 12 1.171 4.882 -10.812 1.00 0.69 H new ATOM 0 HA ALA A 12 3.694 5.811 -9.956 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.348 7.698 -9.050 1.00 0.87 H new ATOM 0 HB2 ALA A 12 1.882 7.287 -10.717 1.00 0.87 H new ATOM 0 HB3 ALA A 12 0.864 6.764 -9.355 1.00 0.87 H new ATOM 153 N ALA A 13 2.035 4.188 -7.762 1.00 0.39 N ATOM 154 CA ALA A 13 1.840 3.799 -6.360 1.00 0.49 C ATOM 155 C ALA A 13 3.151 3.543 -5.620 1.00 0.62 C ATOM 156 O ALA A 13 3.232 3.742 -4.408 1.00 0.82 O ATOM 157 CB ALA A 13 0.959 2.564 -6.279 1.00 0.58 C ATOM 0 H ALA A 13 1.530 3.601 -8.425 1.00 0.39 H new ATOM 0 HA ALA A 13 1.355 4.642 -5.868 1.00 0.49 H new ATOM 0 HB1 ALA A 13 0.821 2.284 -5.235 1.00 0.58 H new ATOM 0 HB2 ALA A 13 -0.010 2.778 -6.729 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.434 1.742 -6.815 1.00 0.58 H new ATOM 163 N THR A 14 4.166 3.104 -6.345 1.00 0.64 N ATOM 164 CA THR A 14 5.424 2.698 -5.737 1.00 0.88 C ATOM 165 C THR A 14 6.249 3.892 -5.241 1.00 0.81 C ATOM 166 O THR A 14 7.082 3.722 -4.349 1.00 1.02 O ATOM 167 CB THR A 14 6.274 1.853 -6.713 1.00 1.09 C ATOM 168 OG1 THR A 14 7.506 1.462 -6.084 1.00 1.44 O ATOM 169 CG2 THR A 14 6.573 2.622 -7.991 1.00 1.05 C ATOM 0 H THR A 14 4.144 3.019 -7.361 1.00 0.64 H new ATOM 0 HA THR A 14 5.158 2.090 -4.873 1.00 0.88 H new ATOM 0 HB THR A 14 5.700 0.964 -6.974 1.00 1.09 H new ATOM 0 HG1 THR A 14 8.037 0.926 -6.709 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.172 2.001 -8.657 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.637 2.886 -8.484 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.124 3.531 -7.748 1.00 1.05 H new ATOM 177 N ILE A 15 6.037 5.072 -5.838 1.00 0.60 N ATOM 178 CA ILE A 15 6.834 6.265 -5.551 1.00 0.63 C ATOM 179 C ILE A 15 7.138 6.450 -4.047 1.00 0.74 C ATOM 180 O ILE A 15 8.270 6.218 -3.611 1.00 1.22 O ATOM 181 CB ILE A 15 6.162 7.535 -6.155 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.056 8.754 -5.978 1.00 0.71 C ATOM 183 CG2 ILE A 15 4.773 7.803 -5.582 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.358 8.624 -6.717 1.00 0.79 C ATOM 0 H ILE A 15 5.307 5.223 -6.534 1.00 0.60 H new ATOM 0 HA ILE A 15 7.800 6.117 -6.034 1.00 0.63 H new ATOM 0 HB ILE A 15 6.031 7.339 -7.219 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.529 9.641 -6.330 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.257 8.902 -4.917 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.357 8.700 -6.041 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.123 6.953 -5.791 1.00 0.65 H new ATOM 0 HG23 ILE A 15 4.846 7.948 -4.504 1.00 0.65 H new ATOM 0 HD11 ILE A 15 8.958 9.520 -6.557 1.00 0.79 H new ATOM 0 HD12 ILE A 15 8.900 7.754 -6.348 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.161 8.504 -7.782 1.00 0.79 H new ATOM 196 N VAL A 16 6.152 6.873 -3.262 1.00 0.91 N ATOM 197 CA VAL A 16 6.324 7.053 -1.830 1.00 1.01 C ATOM 198 C VAL A 16 5.136 6.480 -1.077 1.00 0.88 C ATOM 199 O VAL A 16 4.005 6.493 -1.568 1.00 0.96 O ATOM 200 CB VAL A 16 6.466 8.543 -1.459 1.00 1.34 C ATOM 201 CG1 VAL A 16 7.001 8.692 -0.046 1.00 1.47 C ATOM 202 CG2 VAL A 16 7.359 9.265 -2.449 1.00 1.56 C ATOM 0 H VAL A 16 5.217 7.099 -3.601 1.00 0.91 H new ATOM 0 HA VAL A 16 7.237 6.528 -1.549 1.00 1.01 H new ATOM 0 HB VAL A 16 5.477 8.999 -1.502 1.00 1.34 H new ATOM 0 HG11 VAL A 16 7.094 9.750 0.198 1.00 1.47 H new ATOM 0 HG12 VAL A 16 6.314 8.217 0.655 1.00 1.47 H new ATOM 0 HG13 VAL A 16 7.979 8.216 0.025 1.00 1.47 H new ATOM 0 HG21 VAL A 16 7.443 10.314 -2.165 1.00 1.56 H new ATOM 0 HG22 VAL A 16 8.349 8.808 -2.447 1.00 1.56 H new ATOM 0 HG23 VAL A 16 6.928 9.193 -3.448 1.00 1.56 H new ATOM 212 N LEU A 17 5.398 5.988 0.115 1.00 0.81 N ATOM 213 CA LEU A 17 4.361 5.440 0.955 1.00 0.72 C ATOM 214 C LEU A 17 4.379 6.160 2.302 1.00 0.69 C ATOM 215 O LEU A 17 5.423 6.274 2.936 1.00 0.77 O ATOM 216 CB LEU A 17 4.617 3.939 1.104 1.00 0.81 C ATOM 217 CG LEU A 17 3.489 3.098 1.707 1.00 1.50 C ATOM 218 CD1 LEU A 17 3.648 1.635 1.321 1.00 1.79 C ATOM 219 CD2 LEU A 17 3.501 3.235 3.209 1.00 2.36 C ATOM 0 H LEU A 17 6.331 5.958 0.525 1.00 0.81 H new ATOM 0 HA LEU A 17 3.373 5.583 0.518 1.00 0.72 H new ATOM 0 HB2 LEU A 17 4.851 3.536 0.119 1.00 0.81 H new ATOM 0 HB3 LEU A 17 5.505 3.807 1.721 1.00 0.81 H new ATOM 0 HG LEU A 17 2.537 3.458 1.317 1.00 1.50 H new ATOM 0 HD11 LEU A 17 2.837 1.053 1.759 1.00 1.79 H new ATOM 0 HD12 LEU A 17 3.618 1.540 0.236 1.00 1.79 H new ATOM 0 HD13 LEU A 17 4.603 1.263 1.692 1.00 1.79 H new ATOM 0 HD21 LEU A 17 2.697 2.635 3.635 1.00 2.36 H new ATOM 0 HD22 LEU A 17 4.458 2.888 3.598 1.00 2.36 H new ATOM 0 HD23 LEU A 17 3.357 4.281 3.480 1.00 2.36 H new ATOM 231 N PRO A 18 3.224 6.671 2.740 1.00 0.71 N ATOM 232 CA PRO A 18 3.100 7.398 3.992 1.00 0.72 C ATOM 233 C PRO A 18 2.565 6.536 5.136 1.00 0.58 C ATOM 234 O PRO A 18 1.745 5.646 4.925 1.00 0.60 O ATOM 235 CB PRO A 18 2.079 8.471 3.618 1.00 0.92 C ATOM 236 CG PRO A 18 1.201 7.838 2.576 1.00 1.14 C ATOM 237 CD PRO A 18 1.942 6.635 2.028 1.00 0.91 C ATOM 0 HA PRO A 18 4.057 7.769 4.359 1.00 0.72 H new ATOM 0 HB2 PRO A 18 1.498 8.780 4.487 1.00 0.92 H new ATOM 0 HB3 PRO A 18 2.570 9.363 3.229 1.00 0.92 H new ATOM 0 HG2 PRO A 18 0.247 7.537 3.009 1.00 1.14 H new ATOM 0 HG3 PRO A 18 0.979 8.548 1.779 1.00 1.14 H new ATOM 0 HD2 PRO A 18 1.401 5.708 2.221 1.00 0.91 H new ATOM 0 HD3 PRO A 18 2.080 6.705 0.949 1.00 0.91 H new ATOM 245 N PRO A 19 3.032 6.805 6.371 1.00 0.57 N ATOM 246 CA PRO A 19 2.546 6.144 7.596 1.00 0.60 C ATOM 247 C PRO A 19 1.046 6.313 7.801 1.00 0.57 C ATOM 248 O PRO A 19 0.418 5.599 8.582 1.00 0.62 O ATOM 249 CB PRO A 19 3.297 6.887 8.683 1.00 0.75 C ATOM 250 CG PRO A 19 4.552 7.296 8.036 1.00 0.80 C ATOM 251 CD PRO A 19 4.123 7.746 6.681 1.00 0.67 C ATOM 0 HA PRO A 19 2.710 5.067 7.575 1.00 0.60 H new ATOM 0 HB2 PRO A 19 2.733 7.749 9.039 1.00 0.75 H new ATOM 0 HB3 PRO A 19 3.483 6.249 9.547 1.00 0.75 H new ATOM 0 HG2 PRO A 19 5.043 8.098 8.587 1.00 0.80 H new ATOM 0 HG3 PRO A 19 5.260 6.469 7.978 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.779 8.780 6.685 1.00 0.67 H new ATOM 0 HD3 PRO A 19 4.934 7.683 5.955 1.00 0.67 H new ATOM 259 N ASN A 20 0.504 7.297 7.111 1.00 0.58 N ATOM 260 CA ASN A 20 -0.935 7.563 7.080 1.00 0.67 C ATOM 261 C ASN A 20 -1.715 6.417 6.443 1.00 0.59 C ATOM 262 O ASN A 20 -2.939 6.372 6.538 1.00 0.71 O ATOM 263 CB ASN A 20 -1.243 8.822 6.276 1.00 0.82 C ATOM 264 CG ASN A 20 -0.655 10.093 6.843 1.00 0.98 C ATOM 265 OD1 ASN A 20 0.406 10.092 7.466 1.00 1.23 O ATOM 266 ND2 ASN A 20 -1.347 11.192 6.607 1.00 1.35 N ATOM 0 H ASN A 20 1.051 7.947 6.546 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.239 7.684 8.120 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -0.872 8.688 5.260 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.325 8.937 6.207 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -1.007 12.092 6.946 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -2.222 11.142 6.085 1.00 1.35 H new ATOM 273 N TRP A 21 -1.020 5.498 5.788 1.00 0.46 N ATOM 274 CA TRP A 21 -1.670 4.546 4.919 1.00 0.45 C ATOM 275 C TRP A 21 -2.400 3.493 5.730 1.00 0.41 C ATOM 276 O TRP A 21 -2.091 3.241 6.898 1.00 0.49 O ATOM 277 CB TRP A 21 -0.641 3.884 3.987 1.00 0.58 C ATOM 278 CG TRP A 21 -0.129 2.549 4.461 1.00 0.82 C ATOM 279 CD1 TRP A 21 -0.414 1.334 3.911 1.00 1.72 C ATOM 280 CD2 TRP A 21 0.741 2.287 5.575 1.00 1.34 C ATOM 281 NE1 TRP A 21 0.225 0.337 4.603 1.00 1.93 N ATOM 282 CE2 TRP A 21 0.938 0.895 5.628 1.00 1.61 C ATOM 283 CE3 TRP A 21 1.376 3.088 6.527 1.00 2.36 C ATOM 284 CZ2 TRP A 21 1.735 0.290 6.592 1.00 2.22 C ATOM 285 CZ3 TRP A 21 2.167 2.485 7.486 1.00 3.15 C ATOM 286 CH2 TRP A 21 2.341 1.098 7.510 1.00 2.92 C ATOM 0 H TRP A 21 -0.007 5.397 5.846 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.401 5.079 4.311 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -1.092 3.756 3.003 1.00 0.58 H new ATOM 0 HB3 TRP A 21 0.205 4.560 3.864 1.00 0.58 H new ATOM 0 HD1 TRP A 21 -1.052 1.179 3.053 1.00 1.72 H new ATOM 0 HE1 TRP A 21 0.176 -0.659 4.388 1.00 1.93 H new ATOM 0 HE3 TRP A 21 1.251 4.161 6.514 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 1.870 -0.781 6.614 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 2.659 3.095 8.229 1.00 3.15 H new ATOM 0 HH2 TRP A 21 2.968 0.657 8.271 1.00 2.92 H new ATOM 297 N LYS A 22 -3.390 2.914 5.100 1.00 0.41 N ATOM 298 CA LYS A 22 -4.218 1.917 5.736 1.00 0.43 C ATOM 299 C LYS A 22 -4.117 0.603 4.988 1.00 0.46 C ATOM 300 O LYS A 22 -3.568 0.540 3.883 1.00 0.50 O ATOM 301 CB LYS A 22 -5.670 2.368 5.770 1.00 0.50 C ATOM 302 CG LYS A 22 -5.892 3.681 6.490 1.00 0.82 C ATOM 303 CD LYS A 22 -5.528 3.563 7.956 1.00 0.86 C ATOM 304 CE LYS A 22 -6.550 4.257 8.817 1.00 1.54 C ATOM 305 NZ LYS A 22 -6.352 3.986 10.266 1.00 2.06 N ATOM 0 H LYS A 22 -3.646 3.118 4.134 1.00 0.41 H new ATOM 0 HA LYS A 22 -3.865 1.782 6.759 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -6.035 2.461 4.747 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -6.268 1.595 6.253 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -5.291 4.462 6.024 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.935 3.981 6.393 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -5.463 2.512 8.236 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -4.544 4.000 8.128 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -6.499 5.332 8.641 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -7.548 3.933 8.523 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -7.080 4.486 10.815 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -6.427 2.964 10.441 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -5.410 4.319 10.556 1.00 2.06 H new ATOM 319 N THR A 23 -4.669 -0.428 5.582 1.00 0.52 N ATOM 320 CA THR A 23 -4.604 -1.759 5.023 1.00 0.59 C ATOM 321 C THR A 23 -5.979 -2.387 4.933 1.00 0.61 C ATOM 322 O THR A 23 -6.889 -2.036 5.688 1.00 0.75 O ATOM 323 CB THR A 23 -3.686 -2.653 5.871 1.00 0.73 C ATOM 324 OG1 THR A 23 -3.947 -2.448 7.265 1.00 0.84 O ATOM 325 CG2 THR A 23 -2.241 -2.347 5.570 1.00 0.79 C ATOM 0 H THR A 23 -5.175 -0.369 6.465 1.00 0.52 H new ATOM 0 HA THR A 23 -4.197 -1.673 4.016 1.00 0.59 H new ATOM 0 HB THR A 23 -3.887 -3.695 5.623 1.00 0.73 H new ATOM 0 HG1 THR A 23 -3.358 -3.024 7.796 1.00 0.84 H new ATOM 0 HG21 THR A 23 -1.600 -2.986 6.177 1.00 0.79 H new ATOM 0 HG22 THR A 23 -2.042 -2.531 4.514 1.00 0.79 H new ATOM 0 HG23 THR A 23 -2.035 -1.302 5.801 1.00 0.79 H new ATOM 333 N ALA A 24 -6.129 -3.287 3.980 1.00 0.56 N ATOM 334 CA ALA A 24 -7.335 -4.075 3.848 1.00 0.58 C ATOM 335 C ALA A 24 -7.025 -5.390 3.169 1.00 0.50 C ATOM 336 O ALA A 24 -6.011 -5.524 2.487 1.00 0.49 O ATOM 337 CB ALA A 24 -8.393 -3.340 3.060 1.00 0.67 C ATOM 0 H ALA A 24 -5.418 -3.491 3.277 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.720 -4.259 4.851 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -9.285 -3.961 2.981 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -8.644 -2.409 3.568 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -8.015 -3.119 2.062 1.00 0.67 H new ATOM 343 N ARG A 25 -7.895 -6.346 3.363 1.00 0.51 N ATOM 344 CA ARG A 25 -7.722 -7.673 2.804 1.00 0.49 C ATOM 345 C ARG A 25 -9.011 -8.128 2.141 1.00 0.62 C ATOM 346 O ARG A 25 -10.107 -7.757 2.565 1.00 0.79 O ATOM 347 CB ARG A 25 -7.287 -8.647 3.903 1.00 0.56 C ATOM 348 CG ARG A 25 -7.502 -10.119 3.590 1.00 1.21 C ATOM 349 CD ARG A 25 -7.640 -10.939 4.859 1.00 1.29 C ATOM 350 NE ARG A 25 -8.831 -10.557 5.619 1.00 1.90 N ATOM 351 CZ ARG A 25 -9.184 -11.096 6.784 1.00 2.36 C ATOM 352 NH1 ARG A 25 -8.421 -12.012 7.365 1.00 2.40 N ATOM 353 NH2 ARG A 25 -10.303 -10.705 7.378 1.00 3.31 N ATOM 0 H ARG A 25 -8.747 -6.233 3.913 1.00 0.51 H new ATOM 0 HA ARG A 25 -6.942 -7.650 2.043 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -6.229 -8.487 4.109 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -7.830 -8.404 4.817 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -8.398 -10.236 2.980 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -6.664 -10.494 3.002 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -7.694 -11.998 4.605 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -6.753 -10.804 5.478 1.00 1.29 H new ATOM 0 HE ARG A 25 -9.431 -9.829 5.230 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -7.553 -12.311 6.919 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -8.702 -12.418 8.258 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -10.890 -9.994 6.942 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -10.577 -11.116 8.271 1.00 3.31 H new ATOM 367 N ASP A 26 -8.869 -8.938 1.111 1.00 0.64 N ATOM 368 CA ASP A 26 -10.012 -9.463 0.377 1.00 0.81 C ATOM 369 C ASP A 26 -10.557 -10.675 1.077 1.00 0.82 C ATOM 370 O ASP A 26 -9.866 -11.309 1.877 1.00 0.76 O ATOM 371 CB ASP A 26 -9.644 -9.878 -1.057 1.00 0.94 C ATOM 372 CG ASP A 26 -8.968 -8.795 -1.867 1.00 1.37 C ATOM 373 OD1 ASP A 26 -7.747 -8.604 -1.711 1.00 1.65 O ATOM 374 OD2 ASP A 26 -9.644 -8.172 -2.710 1.00 1.94 O ATOM 0 H ASP A 26 -7.965 -9.252 0.758 1.00 0.64 H new ATOM 0 HA ASP A 26 -10.751 -8.663 0.335 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -8.986 -10.746 -1.013 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -10.550 -10.190 -1.576 1.00 0.94 H new ATOM 379 N PRO A 27 -11.802 -11.030 0.762 1.00 0.99 N ATOM 380 CA PRO A 27 -12.412 -12.258 1.234 1.00 1.11 C ATOM 381 C PRO A 27 -11.593 -13.483 0.832 1.00 1.08 C ATOM 382 O PRO A 27 -11.642 -14.528 1.482 1.00 1.23 O ATOM 383 CB PRO A 27 -13.776 -12.272 0.531 1.00 1.27 C ATOM 384 CG PRO A 27 -13.624 -11.321 -0.589 1.00 1.30 C ATOM 385 CD PRO A 27 -12.737 -10.254 -0.053 1.00 1.17 C ATOM 0 HA PRO A 27 -12.483 -12.295 2.321 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.028 -13.270 0.173 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -14.574 -11.965 1.207 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -13.183 -11.803 -1.462 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -14.587 -10.917 -0.901 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.231 -9.705 -0.847 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.287 -9.523 0.539 1.00 1.17 H new ATOM 393 N GLU A 28 -10.831 -13.337 -0.247 1.00 1.03 N ATOM 394 CA GLU A 28 -10.027 -14.426 -0.771 1.00 1.17 C ATOM 395 C GLU A 28 -8.578 -14.323 -0.296 1.00 1.11 C ATOM 396 O GLU A 28 -7.638 -14.468 -1.077 1.00 1.20 O ATOM 397 CB GLU A 28 -10.110 -14.428 -2.291 1.00 1.33 C ATOM 398 CG GLU A 28 -11.506 -14.760 -2.784 1.00 1.49 C ATOM 399 CD GLU A 28 -11.736 -14.387 -4.230 1.00 2.05 C ATOM 400 OE1 GLU A 28 -11.360 -15.177 -5.121 1.00 2.22 O ATOM 401 OE2 GLU A 28 -12.320 -13.313 -4.486 1.00 2.81 O ATOM 0 H GLU A 28 -10.756 -12.468 -0.776 1.00 1.03 H new ATOM 0 HA GLU A 28 -10.420 -15.370 -0.393 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -9.814 -13.450 -2.671 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -9.402 -15.153 -2.692 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -11.683 -15.828 -2.659 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -12.236 -14.242 -2.162 1.00 1.49 H new ATOM 408 N GLY A 29 -8.431 -14.062 0.999 1.00 1.05 N ATOM 409 CA GLY A 29 -7.153 -14.175 1.687 1.00 1.11 C ATOM 410 C GLY A 29 -6.016 -13.308 1.163 1.00 0.98 C ATOM 411 O GLY A 29 -4.858 -13.555 1.509 1.00 1.12 O ATOM 0 H GLY A 29 -9.199 -13.765 1.602 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -7.310 -13.932 2.738 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -6.834 -15.217 1.644 1.00 1.11 H new ATOM 415 N LYS A 30 -6.297 -12.306 0.344 1.00 0.81 N ATOM 416 CA LYS A 30 -5.233 -11.401 -0.082 1.00 0.80 C ATOM 417 C LYS A 30 -5.235 -10.144 0.775 1.00 0.59 C ATOM 418 O LYS A 30 -6.276 -9.547 0.996 1.00 0.51 O ATOM 419 CB LYS A 30 -5.370 -11.033 -1.564 1.00 0.98 C ATOM 420 CG LYS A 30 -4.255 -10.121 -2.065 1.00 1.63 C ATOM 421 CD LYS A 30 -4.218 -10.011 -3.586 1.00 2.29 C ATOM 422 CE LYS A 30 -5.253 -9.035 -4.141 1.00 3.20 C ATOM 423 NZ LYS A 30 -6.646 -9.502 -3.929 1.00 3.71 N ATOM 0 H LYS A 30 -7.223 -12.099 -0.031 1.00 0.81 H new ATOM 0 HA LYS A 30 -4.283 -11.919 0.047 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -5.378 -11.946 -2.159 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -6.330 -10.542 -1.722 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -4.385 -9.127 -1.637 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -3.296 -10.498 -1.709 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -3.223 -9.692 -3.897 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -4.387 -10.996 -4.020 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -5.123 -8.063 -3.665 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -5.079 -8.894 -5.208 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -7.242 -9.188 -4.722 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -6.660 -10.541 -3.876 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -7.014 -9.105 -3.041 1.00 3.71 H new ATOM 437 N ILE A 31 -4.059 -9.737 1.220 1.00 0.64 N ATOM 438 CA ILE A 31 -3.905 -8.552 2.055 1.00 0.56 C ATOM 439 C ILE A 31 -3.161 -7.474 1.268 1.00 0.56 C ATOM 440 O ILE A 31 -2.224 -7.782 0.526 1.00 0.69 O ATOM 441 CB ILE A 31 -3.126 -8.863 3.356 1.00 0.69 C ATOM 442 CG1 ILE A 31 -2.908 -7.599 4.185 1.00 0.72 C ATOM 443 CG2 ILE A 31 -1.787 -9.490 3.047 1.00 0.85 C ATOM 444 CD1 ILE A 31 -4.174 -6.883 4.577 1.00 0.85 C ATOM 0 H ILE A 31 -3.182 -10.216 1.014 1.00 0.64 H new ATOM 0 HA ILE A 31 -4.900 -8.205 2.333 1.00 0.56 H new ATOM 0 HB ILE A 31 -3.729 -9.566 3.931 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -2.360 -7.863 5.089 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -2.278 -6.913 3.619 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -1.260 -9.699 3.978 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -1.939 -10.420 2.499 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.195 -8.804 2.441 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -3.925 -5.998 5.163 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -4.715 -6.584 3.680 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -4.799 -7.548 5.173 1.00 0.85 H new ATOM 456 N TYR A 32 -3.586 -6.230 1.392 1.00 0.47 N ATOM 457 CA TYR A 32 -2.951 -5.152 0.646 1.00 0.49 C ATOM 458 C TYR A 32 -2.976 -3.840 1.419 1.00 0.42 C ATOM 459 O TYR A 32 -3.535 -3.755 2.517 1.00 0.42 O ATOM 460 CB TYR A 32 -3.615 -4.980 -0.728 1.00 0.59 C ATOM 461 CG TYR A 32 -5.084 -4.617 -0.700 1.00 0.99 C ATOM 462 CD1 TYR A 32 -6.059 -5.604 -0.659 1.00 0.90 C ATOM 463 CD2 TYR A 32 -5.493 -3.290 -0.737 1.00 2.11 C ATOM 464 CE1 TYR A 32 -7.401 -5.280 -0.652 1.00 1.77 C ATOM 465 CE2 TYR A 32 -6.833 -2.957 -0.735 1.00 3.06 C ATOM 466 CZ TYR A 32 -7.784 -3.956 -0.690 1.00 2.85 C ATOM 467 OH TYR A 32 -9.122 -3.630 -0.688 1.00 3.83 O ATOM 0 H TYR A 32 -4.358 -5.940 1.993 1.00 0.47 H new ATOM 0 HA TYR A 32 -1.907 -5.427 0.498 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -3.078 -4.207 -1.278 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -3.498 -5.908 -1.287 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -5.763 -6.642 -0.632 1.00 0.90 H new ATOM 0 HD2 TYR A 32 -4.751 -2.506 -0.768 1.00 2.11 H new ATOM 0 HE1 TYR A 32 -8.147 -6.060 -0.617 1.00 1.77 H new ATOM 0 HE2 TYR A 32 -7.135 -1.921 -0.768 1.00 3.06 H new ATOM 0 HH TYR A 32 -9.323 -3.080 0.098 1.00 3.83 H new ATOM 477 N TYR A 33 -2.372 -2.814 0.829 1.00 0.47 N ATOM 478 CA TYR A 33 -2.247 -1.516 1.460 1.00 0.46 C ATOM 479 C TYR A 33 -2.732 -0.427 0.514 1.00 0.41 C ATOM 480 O TYR A 33 -2.631 -0.573 -0.705 1.00 0.49 O ATOM 481 CB TYR A 33 -0.782 -1.247 1.805 1.00 0.63 C ATOM 482 CG TYR A 33 0.059 -2.492 2.019 1.00 0.60 C ATOM 483 CD1 TYR A 33 -0.054 -3.250 3.179 1.00 0.80 C ATOM 484 CD2 TYR A 33 0.965 -2.912 1.053 1.00 0.77 C ATOM 485 CE1 TYR A 33 0.711 -4.385 3.368 1.00 0.94 C ATOM 486 CE2 TYR A 33 1.732 -4.045 1.235 1.00 0.89 C ATOM 487 CZ TYR A 33 1.599 -4.779 2.392 1.00 0.90 C ATOM 488 OH TYR A 33 2.359 -5.913 2.574 1.00 1.13 O ATOM 0 H TYR A 33 -1.957 -2.865 -0.101 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.851 -1.511 2.368 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.337 -0.658 1.003 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.742 -0.638 2.708 1.00 0.63 H new ATOM 0 HD1 TYR A 33 -0.752 -2.946 3.945 1.00 0.80 H new ATOM 0 HD2 TYR A 33 1.071 -2.341 0.142 1.00 0.77 H new ATOM 0 HE1 TYR A 33 0.613 -4.960 4.277 1.00 0.94 H new ATOM 0 HE2 TYR A 33 2.433 -4.354 0.474 1.00 0.89 H new ATOM 0 HH TYR A 33 2.933 -6.051 1.792 1.00 1.13 H new ATOM 498 N TYR A 34 -3.242 0.667 1.063 1.00 0.37 N ATOM 499 CA TYR A 34 -3.673 1.794 0.246 1.00 0.38 C ATOM 500 C TYR A 34 -3.265 3.121 0.867 1.00 0.35 C ATOM 501 O TYR A 34 -3.318 3.304 2.085 1.00 0.43 O ATOM 502 CB TYR A 34 -5.182 1.754 -0.043 1.00 0.56 C ATOM 503 CG TYR A 34 -6.067 1.493 1.159 1.00 0.73 C ATOM 504 CD1 TYR A 34 -6.351 0.193 1.561 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.638 2.538 1.873 1.00 1.58 C ATOM 506 CE1 TYR A 34 -7.168 -0.056 2.642 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.458 2.295 2.958 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.722 0.995 3.336 1.00 2.19 C ATOM 509 OH TYR A 34 -8.533 0.747 4.419 1.00 2.97 O ATOM 0 H TYR A 34 -3.367 0.798 2.067 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.161 1.704 -0.712 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.475 2.705 -0.489 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.372 0.981 -0.787 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.924 -0.636 1.017 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.438 3.557 1.576 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -7.373 -1.073 2.944 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -7.890 3.118 3.507 1.00 2.24 H new ATOM 0 HH TYR A 34 -8.842 1.596 4.798 1.00 2.97 H new ATOM 519 N HIS A 35 -2.830 4.036 0.008 1.00 0.35 N ATOM 520 CA HIS A 35 -2.294 5.309 0.428 1.00 0.39 C ATOM 521 C HIS A 35 -3.388 6.356 0.392 1.00 0.39 C ATOM 522 O HIS A 35 -3.923 6.667 -0.669 1.00 0.45 O ATOM 523 CB HIS A 35 -1.155 5.739 -0.507 1.00 0.47 C ATOM 524 CG HIS A 35 -0.054 4.732 -0.693 1.00 1.20 C ATOM 525 ND1 HIS A 35 0.888 4.828 -1.697 1.00 2.03 N ATOM 526 CD2 HIS A 35 0.247 3.600 -0.011 1.00 1.94 C ATOM 527 CE1 HIS A 35 1.714 3.804 -1.626 1.00 2.59 C ATOM 528 NE2 HIS A 35 1.347 3.044 -0.612 1.00 2.50 N ATOM 0 H HIS A 35 -2.843 3.907 -1.004 1.00 0.35 H new ATOM 0 HA HIS A 35 -1.908 5.211 1.443 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -1.579 5.972 -1.484 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -0.719 6.660 -0.120 1.00 0.47 H new ATOM 0 HD1 HIS A 35 0.937 5.577 -2.388 1.00 2.03 H new ATOM 0 HD2 HIS A 35 -0.281 3.209 0.846 1.00 1.94 H new ATOM 0 HE1 HIS A 35 2.549 3.618 -2.285 1.00 2.59 H new ATOM 537 N VAL A 36 -3.697 6.894 1.550 1.00 0.40 N ATOM 538 CA VAL A 36 -4.766 7.858 1.700 1.00 0.47 C ATOM 539 C VAL A 36 -4.420 9.231 1.114 1.00 0.54 C ATOM 540 O VAL A 36 -5.289 9.897 0.561 1.00 0.62 O ATOM 541 CB VAL A 36 -5.107 7.987 3.188 1.00 0.53 C ATOM 542 CG1 VAL A 36 -5.855 6.754 3.657 1.00 0.59 C ATOM 543 CG2 VAL A 36 -3.829 8.150 3.988 1.00 0.54 C ATOM 0 H VAL A 36 -3.212 6.675 2.420 1.00 0.40 H new ATOM 0 HA VAL A 36 -5.626 7.494 1.138 1.00 0.47 H new ATOM 0 HB VAL A 36 -5.740 8.861 3.337 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.094 6.854 4.716 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -6.777 6.649 3.086 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.233 5.872 3.507 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -4.072 8.242 5.047 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.191 7.279 3.836 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -3.304 9.046 3.657 1.00 0.54 H new ATOM 553 N ILE A 37 -3.161 9.655 1.225 1.00 0.57 N ATOM 554 CA ILE A 37 -2.743 10.927 0.639 1.00 0.67 C ATOM 555 C ILE A 37 -2.851 10.888 -0.881 1.00 0.61 C ATOM 556 O ILE A 37 -3.558 11.679 -1.506 1.00 0.68 O ATOM 557 CB ILE A 37 -1.277 11.281 1.006 1.00 0.80 C ATOM 558 CG1 ILE A 37 -1.197 11.827 2.418 1.00 0.96 C ATOM 559 CG2 ILE A 37 -0.677 12.290 0.032 1.00 0.87 C ATOM 560 CD1 ILE A 37 -1.273 10.775 3.482 1.00 0.94 C ATOM 0 H ILE A 37 -2.422 9.144 1.708 1.00 0.57 H new ATOM 0 HA ILE A 37 -3.411 11.686 1.048 1.00 0.67 H new ATOM 0 HB ILE A 37 -0.698 10.360 0.940 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -0.263 12.378 2.532 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -2.008 12.540 2.568 1.00 0.96 H new ATOM 0 HG21 ILE A 37 0.350 12.511 0.324 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -0.686 11.873 -0.975 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -1.265 13.208 0.050 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -1.209 11.245 4.463 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -2.218 10.239 3.397 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -0.447 10.074 3.361 1.00 0.94 H new ATOM 572 N THR A 38 -2.153 9.935 -1.457 1.00 0.54 N ATOM 573 CA THR A 38 -1.967 9.865 -2.893 1.00 0.53 C ATOM 574 C THR A 38 -3.073 9.116 -3.636 1.00 0.47 C ATOM 575 O THR A 38 -3.201 9.259 -4.853 1.00 0.51 O ATOM 576 CB THR A 38 -0.614 9.225 -3.197 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.441 8.059 -2.378 1.00 0.53 O ATOM 578 CG2 THR A 38 0.496 10.212 -2.911 1.00 0.68 C ATOM 0 H THR A 38 -1.696 9.183 -0.942 1.00 0.54 H new ATOM 0 HA THR A 38 -2.008 10.892 -3.257 1.00 0.53 H new ATOM 0 HB THR A 38 -0.579 8.941 -4.249 1.00 0.56 H new ATOM 0 HG1 THR A 38 0.486 7.749 -2.442 1.00 0.53 H new ATOM 0 HG21 THR A 38 1.459 9.750 -3.130 1.00 0.68 H new ATOM 0 HG22 THR A 38 0.367 11.096 -3.536 1.00 0.68 H new ATOM 0 HG23 THR A 38 0.463 10.502 -1.861 1.00 0.68 H new ATOM 586 N ARG A 39 -3.858 8.320 -2.902 1.00 0.42 N ATOM 587 CA ARG A 39 -4.910 7.481 -3.490 1.00 0.41 C ATOM 588 C ARG A 39 -4.307 6.311 -4.273 1.00 0.35 C ATOM 589 O ARG A 39 -4.755 5.989 -5.374 1.00 0.40 O ATOM 590 CB ARG A 39 -5.847 8.286 -4.407 1.00 0.53 C ATOM 591 CG ARG A 39 -7.002 8.963 -3.710 1.00 0.83 C ATOM 592 CD ARG A 39 -6.542 10.227 -3.043 1.00 1.37 C ATOM 593 NE ARG A 39 -7.596 10.827 -2.225 1.00 2.08 N ATOM 594 CZ ARG A 39 -7.403 11.798 -1.331 1.00 2.85 C ATOM 595 NH1 ARG A 39 -6.189 12.265 -1.086 1.00 3.22 N ATOM 596 NH2 ARG A 39 -8.437 12.295 -0.666 1.00 3.62 N ATOM 0 H ARG A 39 -3.783 8.239 -1.888 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.499 7.092 -2.659 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.260 9.045 -4.924 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.245 7.617 -5.170 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -7.788 9.190 -4.431 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.433 8.290 -2.969 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -5.675 10.013 -2.418 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -6.220 10.941 -3.801 1.00 1.37 H new ATOM 0 HE ARG A 39 -8.547 10.478 -2.347 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -5.385 11.882 -1.584 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -6.057 13.008 -0.400 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -9.375 11.935 -0.839 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -8.294 13.038 0.019 1.00 3.62 H new ATOM 610 N GLN A 40 -3.308 5.661 -3.686 1.00 0.30 N ATOM 611 CA GLN A 40 -2.601 4.576 -4.347 1.00 0.31 C ATOM 612 C GLN A 40 -2.797 3.279 -3.573 1.00 0.29 C ATOM 613 O GLN A 40 -3.278 3.305 -2.447 1.00 0.29 O ATOM 614 CB GLN A 40 -1.124 4.910 -4.393 1.00 0.37 C ATOM 615 CG GLN A 40 -0.819 6.255 -5.003 1.00 0.43 C ATOM 616 CD GLN A 40 0.642 6.614 -4.938 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.355 6.214 -4.017 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.092 7.380 -5.911 1.00 0.71 N ATOM 0 H GLN A 40 -2.970 5.871 -2.747 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.991 4.451 -5.357 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.724 4.883 -3.379 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.605 4.138 -4.961 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -1.142 6.257 -6.044 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.399 7.021 -4.488 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.462 7.686 -6.652 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.071 7.667 -5.923 1.00 0.71 H new ATOM 627 N THR A 41 -2.426 2.152 -4.162 1.00 0.34 N ATOM 628 CA THR A 41 -2.546 0.871 -3.480 1.00 0.35 C ATOM 629 C THR A 41 -1.556 -0.154 -4.025 1.00 0.48 C ATOM 630 O THR A 41 -1.226 -0.139 -5.213 1.00 0.62 O ATOM 631 CB THR A 41 -3.975 0.308 -3.564 1.00 0.39 C ATOM 632 OG1 THR A 41 -4.015 -1.059 -3.141 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.497 0.442 -4.967 1.00 0.45 C ATOM 0 H THR A 41 -2.041 2.097 -5.105 1.00 0.34 H new ATOM 0 HA THR A 41 -2.311 1.059 -2.432 1.00 0.35 H new ATOM 0 HB THR A 41 -4.612 0.883 -2.892 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.570 -1.146 -2.272 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.509 0.041 -5.018 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.508 1.494 -5.252 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.852 -0.112 -5.649 1.00 0.45 H new ATOM 641 N GLN A 42 -1.068 -1.018 -3.139 1.00 0.51 N ATOM 642 CA GLN A 42 -0.191 -2.120 -3.514 1.00 0.65 C ATOM 643 C GLN A 42 -0.573 -3.362 -2.721 1.00 0.67 C ATOM 644 O GLN A 42 -0.704 -3.298 -1.498 1.00 0.74 O ATOM 645 CB GLN A 42 1.271 -1.771 -3.219 1.00 0.90 C ATOM 646 CG GLN A 42 1.727 -0.456 -3.822 1.00 1.09 C ATOM 647 CD GLN A 42 3.211 -0.208 -3.636 1.00 1.70 C ATOM 648 OE1 GLN A 42 3.847 0.439 -4.460 1.00 2.55 O ATOM 649 NE2 GLN A 42 3.777 -0.718 -2.551 1.00 2.06 N ATOM 0 H GLN A 42 -1.270 -0.973 -2.140 1.00 0.51 H new ATOM 0 HA GLN A 42 -0.303 -2.305 -4.582 1.00 0.65 H new ATOM 0 HB2 GLN A 42 1.413 -1.732 -2.139 1.00 0.90 H new ATOM 0 HB3 GLN A 42 1.908 -2.571 -3.596 1.00 0.90 H new ATOM 0 HG2 GLN A 42 1.493 -0.449 -4.886 1.00 1.09 H new ATOM 0 HG3 GLN A 42 1.167 0.361 -3.367 1.00 1.09 H new ATOM 0 HE21 GLN A 42 3.217 -1.251 -1.886 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.773 -0.577 -2.381 1.00 2.06 H new ATOM 658 N TRP A 43 -0.792 -4.477 -3.407 1.00 0.77 N ATOM 659 CA TRP A 43 -1.071 -5.737 -2.720 1.00 0.94 C ATOM 660 C TRP A 43 0.191 -6.557 -2.525 1.00 1.09 C ATOM 661 O TRP A 43 0.425 -7.135 -1.465 1.00 1.28 O ATOM 662 CB TRP A 43 -2.098 -6.581 -3.479 1.00 1.10 C ATOM 663 CG TRP A 43 -2.451 -6.077 -4.845 1.00 1.93 C ATOM 664 CD1 TRP A 43 -3.319 -5.067 -5.148 1.00 2.71 C ATOM 665 CD2 TRP A 43 -1.971 -6.583 -6.092 1.00 2.83 C ATOM 666 NE1 TRP A 43 -3.394 -4.906 -6.508 1.00 3.66 N ATOM 667 CE2 TRP A 43 -2.574 -5.824 -7.110 1.00 3.72 C ATOM 668 CE3 TRP A 43 -1.080 -7.600 -6.447 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -2.322 -6.054 -8.458 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -0.829 -7.826 -7.785 1.00 4.59 C ATOM 671 CH2 TRP A 43 -1.447 -7.054 -8.776 1.00 5.14 C ATOM 0 H TRP A 43 -0.783 -4.538 -4.425 1.00 0.77 H new ATOM 0 HA TRP A 43 -1.480 -5.470 -1.746 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.713 -7.597 -3.572 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -3.009 -6.639 -2.883 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -3.866 -4.482 -4.424 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -3.967 -4.215 -6.993 1.00 3.66 H new ATOM 0 HE3 TRP A 43 -0.597 -8.198 -5.688 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -2.800 -5.464 -9.226 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 -0.145 -8.611 -8.072 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -1.227 -7.253 -9.814 1.00 5.14 H new