USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= 0.0347 USER MOD Single : A 33 GLN : amide:sc= -1.9! K(o=-1.9!,f=-0.48) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0197) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -1.11 K(o=-1.1,f=-0.11) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -4.94! K(o=-4.9!,f=-0.68) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -138:sc= -0.116 (180deg=-0.615) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -12.166 0.690 -8.028 1.00 3.38 N ATOM 2 CA LYS A 30 -11.444 -0.599 -7.948 1.00 2.96 C ATOM 3 C LYS A 30 -10.854 -0.793 -6.556 1.00 2.48 C ATOM 4 O LYS A 30 -10.011 -0.010 -6.119 1.00 2.40 O ATOM 5 CB LYS A 30 -10.319 -0.645 -8.992 1.00 3.09 C ATOM 6 CG LYS A 30 -9.492 -1.921 -8.943 1.00 3.28 C ATOM 7 CD LYS A 30 -8.313 -1.870 -9.903 1.00 3.55 C ATOM 8 CE LYS A 30 -8.766 -1.851 -11.354 1.00 4.06 C ATOM 9 NZ LYS A 30 -7.618 -1.749 -12.288 1.00 4.57 N ATOM 0 HA LYS A 30 -12.154 -1.401 -8.149 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -10.753 -0.542 -9.986 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -9.660 0.210 -8.842 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -9.127 -2.078 -7.928 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -10.125 -2.773 -9.190 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -7.715 -0.982 -9.697 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -7.670 -2.734 -9.734 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -9.331 -2.758 -11.570 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -9.440 -1.009 -11.513 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -7.967 -1.739 -13.268 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -7.093 -0.871 -12.098 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -6.988 -2.565 -12.154 1.00 4.57 H new ATOM 23 N PRO A 31 -11.309 -1.829 -5.831 1.00 2.31 N ATOM 24 CA PRO A 31 -10.742 -2.185 -4.530 1.00 1.94 C ATOM 25 C PRO A 31 -9.297 -2.644 -4.681 1.00 1.54 C ATOM 26 O PRO A 31 -9.017 -3.610 -5.396 1.00 1.63 O ATOM 27 CB PRO A 31 -11.629 -3.338 -4.039 1.00 2.13 C ATOM 28 CG PRO A 31 -12.850 -3.286 -4.895 1.00 2.69 C ATOM 29 CD PRO A 31 -12.407 -2.724 -6.214 1.00 2.66 C ATOM 0 HA PRO A 31 -10.724 -1.345 -3.836 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -11.119 -4.296 -4.138 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -11.882 -3.219 -2.985 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -13.282 -4.279 -5.019 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -13.618 -2.659 -4.442 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -12.073 -3.506 -6.896 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -13.211 -2.186 -6.716 1.00 2.66 H new ATOM 37 N CYS A 32 -8.384 -1.942 -4.034 1.00 1.28 N ATOM 38 CA CYS A 32 -6.972 -2.225 -4.188 1.00 1.03 C ATOM 39 C CYS A 32 -6.351 -2.691 -2.880 1.00 0.73 C ATOM 40 O CYS A 32 -6.678 -2.193 -1.801 1.00 0.77 O ATOM 41 CB CYS A 32 -6.243 -0.986 -4.715 1.00 1.23 C ATOM 42 SG CYS A 32 -6.633 0.537 -3.821 1.00 2.13 S ATOM 0 H CYS A 32 -8.597 -1.173 -3.398 1.00 1.28 H new ATOM 0 HA CYS A 32 -6.867 -3.035 -4.910 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -5.168 -1.160 -4.662 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -6.493 -0.851 -5.767 1.00 1.23 H new ATOM 0 HG CYS A 32 -5.967 1.526 -4.338 1.00 2.13 H new ATOM 48 N GLN A 33 -5.475 -3.673 -2.989 1.00 0.59 N ATOM 49 CA GLN A 33 -4.700 -4.141 -1.856 1.00 0.41 C ATOM 50 C GLN A 33 -3.270 -3.664 -2.010 1.00 0.31 C ATOM 51 O GLN A 33 -2.858 -3.279 -3.105 1.00 0.38 O ATOM 52 CB GLN A 33 -4.700 -5.674 -1.764 1.00 0.55 C ATOM 53 CG GLN A 33 -6.067 -6.302 -1.547 1.00 0.81 C ATOM 54 CD GLN A 33 -6.904 -6.371 -2.810 1.00 1.41 C ATOM 55 OE1 GLN A 33 -8.129 -6.273 -2.760 1.00 2.06 O ATOM 56 NE2 GLN A 33 -6.256 -6.586 -3.944 1.00 2.12 N ATOM 0 H GLN A 33 -5.282 -4.166 -3.861 1.00 0.59 H new ATOM 0 HA GLN A 33 -5.152 -3.743 -0.948 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.272 -6.078 -2.681 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -4.044 -5.974 -0.947 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -5.937 -7.309 -1.150 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.607 -5.729 -0.793 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -5.239 -6.661 -3.944 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -6.774 -6.676 -4.818 1.00 2.12 H new ATOM 65 N CYS A 34 -2.526 -3.668 -0.916 1.00 0.22 N ATOM 66 CA CYS A 34 -1.090 -3.486 -0.979 1.00 0.19 C ATOM 67 C CYS A 34 -0.521 -4.676 -1.728 1.00 0.20 C ATOM 68 O CYS A 34 -0.182 -5.676 -1.109 1.00 0.21 O ATOM 69 CB CYS A 34 -0.514 -3.458 0.436 1.00 0.18 C ATOM 70 SG CYS A 34 1.146 -2.777 0.607 1.00 0.30 S ATOM 0 H CYS A 34 -2.896 -3.796 0.026 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.839 -2.550 -1.478 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -1.188 -2.880 1.069 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.508 -4.477 0.823 1.00 0.18 H new ATOM 75 N VAL A 35 -0.426 -4.569 -3.050 1.00 0.28 N ATOM 76 CA VAL A 35 -0.107 -5.718 -3.903 1.00 0.33 C ATOM 77 C VAL A 35 1.169 -6.434 -3.453 1.00 0.28 C ATOM 78 O VAL A 35 1.354 -7.621 -3.716 1.00 0.37 O ATOM 79 CB VAL A 35 0.019 -5.297 -5.388 1.00 0.48 C ATOM 80 CG1 VAL A 35 0.238 -6.509 -6.283 1.00 1.36 C ATOM 81 CG2 VAL A 35 -1.216 -4.525 -5.831 1.00 1.55 C ATOM 0 H VAL A 35 -0.565 -3.696 -3.559 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.937 -6.418 -3.804 1.00 0.33 H new ATOM 0 HB VAL A 35 0.888 -4.646 -5.481 1.00 0.48 H new ATOM 0 HG11 VAL A 35 0.323 -6.185 -7.320 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.154 -7.020 -5.986 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -0.606 -7.191 -6.184 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -1.110 -4.237 -6.877 1.00 1.55 H new ATOM 0 HG22 VAL A 35 -2.099 -5.154 -5.716 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -1.325 -3.630 -5.218 1.00 1.55 H new ATOM 91 N MET A 36 2.033 -5.722 -2.744 1.00 0.24 N ATOM 92 CA MET A 36 3.278 -6.302 -2.277 1.00 0.27 C ATOM 93 C MET A 36 3.068 -7.219 -1.063 1.00 0.24 C ATOM 94 O MET A 36 3.641 -8.303 -1.011 1.00 0.34 O ATOM 95 CB MET A 36 4.288 -5.208 -1.944 1.00 0.34 C ATOM 96 CG MET A 36 5.653 -5.747 -1.545 1.00 0.86 C ATOM 97 SD MET A 36 6.454 -6.704 -2.849 1.00 1.19 S ATOM 98 CE MET A 36 8.041 -7.037 -2.084 1.00 2.01 C ATOM 0 H MET A 36 1.893 -4.746 -2.482 1.00 0.24 H new ATOM 0 HA MET A 36 3.671 -6.916 -3.088 1.00 0.27 H new ATOM 0 HB2 MET A 36 4.402 -4.554 -2.809 1.00 0.34 H new ATOM 0 HB3 MET A 36 3.895 -4.596 -1.132 1.00 0.34 H new ATOM 0 HG2 MET A 36 6.298 -4.913 -1.268 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.544 -6.373 -0.660 1.00 0.86 H new ATOM 0 HE1 MET A 36 8.658 -7.623 -2.765 1.00 2.01 H new ATOM 0 HE2 MET A 36 8.542 -6.095 -1.861 1.00 2.01 H new ATOM 0 HE3 MET A 36 7.890 -7.595 -1.160 1.00 2.01 H new ATOM 108 N CYS A 37 2.244 -6.815 -0.087 1.00 0.16 N ATOM 109 CA CYS A 37 2.108 -7.630 1.123 1.00 0.17 C ATOM 110 C CYS A 37 0.716 -8.264 1.226 1.00 0.18 C ATOM 111 O CYS A 37 0.525 -9.254 1.934 1.00 0.36 O ATOM 112 CB CYS A 37 2.429 -6.809 2.379 1.00 0.21 C ATOM 113 SG CYS A 37 1.158 -5.618 2.848 1.00 0.23 S ATOM 0 H CYS A 37 1.683 -5.964 -0.108 1.00 0.16 H new ATOM 0 HA CYS A 37 2.833 -8.441 1.051 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.591 -7.493 3.212 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.366 -6.275 2.218 1.00 0.21 H new ATOM 118 N GLY A 38 -0.250 -7.693 0.518 1.00 0.14 N ATOM 119 CA GLY A 38 -1.587 -8.254 0.480 1.00 0.22 C ATOM 120 C GLY A 38 -2.570 -7.533 1.382 1.00 0.27 C ATOM 121 O GLY A 38 -3.777 -7.715 1.251 1.00 0.42 O ATOM 0 H GLY A 38 -0.130 -6.844 -0.035 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -1.956 -8.224 -0.545 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.541 -9.303 0.771 1.00 0.22 H new ATOM 125 N LYS A 39 -2.071 -6.710 2.295 1.00 0.25 N ATOM 126 CA LYS A 39 -2.946 -6.036 3.250 1.00 0.33 C ATOM 127 C LYS A 39 -3.722 -4.910 2.571 1.00 0.21 C ATOM 128 O LYS A 39 -3.152 -4.112 1.827 1.00 0.25 O ATOM 129 CB LYS A 39 -2.140 -5.501 4.437 1.00 0.53 C ATOM 130 CG LYS A 39 -1.287 -6.561 5.118 1.00 1.04 C ATOM 131 CD LYS A 39 -2.074 -7.836 5.356 1.00 1.29 C ATOM 132 CE LYS A 39 -1.206 -8.926 5.956 1.00 1.88 C ATOM 133 NZ LYS A 39 -0.789 -8.611 7.346 1.00 2.21 N ATOM 0 H LYS A 39 -1.079 -6.494 2.396 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.665 -6.764 3.627 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -1.495 -4.693 4.093 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.826 -5.073 5.168 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.415 -6.780 4.502 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -0.917 -6.177 6.069 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -2.911 -7.628 6.023 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -2.497 -8.184 4.414 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -1.753 -9.869 5.948 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -0.321 -9.065 5.336 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -0.241 -9.406 7.732 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -0.202 -7.753 7.346 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -1.632 -8.454 7.934 1.00 2.21 H new ATOM 147 N ALA A 40 -5.024 -4.864 2.814 1.00 0.25 N ATOM 148 CA ALA A 40 -5.893 -3.896 2.162 1.00 0.28 C ATOM 149 C ALA A 40 -6.345 -2.812 3.130 1.00 0.26 C ATOM 150 O ALA A 40 -6.801 -3.103 4.236 1.00 0.48 O ATOM 151 CB ALA A 40 -7.100 -4.601 1.561 1.00 0.49 C ATOM 0 H ALA A 40 -5.503 -5.489 3.462 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.324 -3.415 1.366 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.745 -3.868 1.075 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.765 -5.333 0.826 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.656 -5.107 2.350 1.00 0.49 H new ATOM 157 N PHE A 41 -6.210 -1.565 2.712 1.00 0.28 N ATOM 158 CA PHE A 41 -6.674 -0.441 3.508 1.00 0.34 C ATOM 159 C PHE A 41 -8.003 0.071 2.975 1.00 0.42 C ATOM 160 O PHE A 41 -8.361 -0.166 1.822 1.00 0.52 O ATOM 161 CB PHE A 41 -5.639 0.688 3.517 1.00 0.40 C ATOM 162 CG PHE A 41 -4.527 0.474 4.505 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.717 0.774 5.844 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.300 -0.021 4.101 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.703 0.583 6.761 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.281 -0.214 5.014 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.483 0.088 6.345 1.00 0.48 C ATOM 0 H PHE A 41 -5.782 -1.305 1.824 1.00 0.28 H new ATOM 0 HA PHE A 41 -6.813 -0.786 4.533 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.213 0.788 2.519 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.141 1.628 3.745 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.669 1.162 6.174 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.137 -0.259 3.060 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -3.864 0.820 7.802 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.327 -0.601 4.686 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.688 -0.063 7.060 1.00 0.48 H new ATOM 177 N THR A 42 -8.728 0.772 3.833 1.00 0.50 N ATOM 178 CA THR A 42 -10.029 1.308 3.485 1.00 0.60 C ATOM 179 C THR A 42 -9.865 2.588 2.672 1.00 0.49 C ATOM 180 O THR A 42 -10.781 3.025 1.973 1.00 0.57 O ATOM 181 CB THR A 42 -10.844 1.599 4.757 1.00 0.79 C ATOM 182 OG1 THR A 42 -10.684 0.516 5.686 1.00 1.26 O ATOM 183 CG2 THR A 42 -12.320 1.778 4.436 1.00 1.72 C ATOM 0 H THR A 42 -8.430 0.983 4.785 1.00 0.50 H new ATOM 0 HA THR A 42 -10.562 0.569 2.886 1.00 0.60 H new ATOM 0 HB THR A 42 -10.474 2.526 5.196 1.00 0.79 H new ATOM 0 HG1 THR A 42 -11.202 0.702 6.497 1.00 1.26 H new ATOM 0 HG21 THR A 42 -12.870 1.982 5.355 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.444 2.613 3.746 1.00 1.72 H new ATOM 0 HG23 THR A 42 -12.706 0.868 3.977 1.00 1.72 H new ATOM 191 N GLN A 43 -8.686 3.187 2.780 1.00 0.40 N ATOM 192 CA GLN A 43 -8.353 4.367 2.003 1.00 0.35 C ATOM 193 C GLN A 43 -7.205 4.063 1.053 1.00 0.27 C ATOM 194 O GLN A 43 -6.086 3.756 1.478 1.00 0.22 O ATOM 195 CB GLN A 43 -7.983 5.524 2.932 1.00 0.42 C ATOM 196 CG GLN A 43 -9.129 5.959 3.827 1.00 1.19 C ATOM 197 CD GLN A 43 -10.320 6.482 3.045 1.00 1.72 C ATOM 198 OE1 GLN A 43 -11.464 6.334 3.465 1.00 2.23 O ATOM 199 NE2 GLN A 43 -10.059 7.102 1.903 1.00 2.49 N ATOM 0 H GLN A 43 -7.943 2.870 3.403 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.224 4.658 1.415 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.138 5.227 3.553 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.656 6.373 2.332 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -9.445 5.115 4.441 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -8.778 6.735 4.508 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -9.095 7.205 1.588 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -10.823 7.476 1.340 1.00 2.49 H new ATOM 208 N ALA A 44 -7.492 4.191 -0.236 1.00 0.33 N ATOM 209 CA ALA A 44 -6.567 3.799 -1.291 1.00 0.33 C ATOM 210 C ALA A 44 -5.306 4.632 -1.276 1.00 0.22 C ATOM 211 O ALA A 44 -4.216 4.109 -1.468 1.00 0.21 O ATOM 212 CB ALA A 44 -7.253 3.901 -2.646 1.00 0.50 C ATOM 0 H ALA A 44 -8.374 4.570 -0.580 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.274 2.765 -1.109 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.555 3.606 -3.430 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.120 3.241 -2.665 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.575 4.929 -2.814 1.00 0.50 H new ATOM 218 N SER A 45 -5.443 5.917 -1.027 1.00 0.25 N ATOM 219 CA SER A 45 -4.300 6.799 -1.108 1.00 0.26 C ATOM 220 C SER A 45 -3.409 6.660 0.115 1.00 0.22 C ATOM 221 O SER A 45 -2.189 6.817 0.022 1.00 0.28 O ATOM 222 CB SER A 45 -4.754 8.245 -1.295 1.00 0.43 C ATOM 223 OG SER A 45 -5.637 8.355 -2.399 1.00 1.29 O ATOM 0 H SER A 45 -6.321 6.369 -0.771 1.00 0.25 H new ATOM 0 HA SER A 45 -3.710 6.510 -1.977 1.00 0.26 H new ATOM 0 HB2 SER A 45 -5.250 8.595 -0.390 1.00 0.43 H new ATOM 0 HB3 SER A 45 -3.887 8.886 -1.452 1.00 0.43 H new ATOM 0 HG SER A 45 -5.918 9.288 -2.501 1.00 1.29 H new ATOM 229 N SER A 46 -4.006 6.352 1.258 1.00 0.23 N ATOM 230 CA SER A 46 -3.222 6.016 2.431 1.00 0.29 C ATOM 231 C SER A 46 -2.400 4.774 2.117 1.00 0.24 C ATOM 232 O SER A 46 -1.216 4.682 2.450 1.00 0.33 O ATOM 233 CB SER A 46 -4.135 5.772 3.635 1.00 0.37 C ATOM 234 OG SER A 46 -4.909 6.924 3.926 1.00 1.13 O ATOM 0 H SER A 46 -5.017 6.329 1.395 1.00 0.23 H new ATOM 0 HA SER A 46 -2.558 6.843 2.685 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.794 4.928 3.431 1.00 0.37 H new ATOM 0 HB3 SER A 46 -3.534 5.504 4.504 1.00 0.37 H new ATOM 0 HG SER A 46 -5.486 6.744 4.698 1.00 1.13 H new ATOM 240 N LEU A 47 -3.040 3.844 1.416 1.00 0.16 N ATOM 241 CA LEU A 47 -2.398 2.613 0.995 1.00 0.23 C ATOM 242 C LEU A 47 -1.231 2.875 0.058 1.00 0.21 C ATOM 243 O LEU A 47 -0.199 2.229 0.166 1.00 0.20 O ATOM 244 CB LEU A 47 -3.382 1.705 0.273 1.00 0.30 C ATOM 245 CG LEU A 47 -2.758 0.393 -0.210 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.150 -0.364 0.958 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.769 -0.480 -0.915 1.00 0.94 C ATOM 0 H LEU A 47 -4.015 3.926 1.127 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.034 2.132 1.903 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.213 1.479 0.941 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.796 2.238 -0.583 1.00 0.30 H new ATOM 0 HG LEU A 47 -1.975 0.647 -0.925 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -1.710 -1.295 0.599 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -1.377 0.247 1.424 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -2.926 -0.588 1.690 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.288 -1.402 -1.243 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -4.583 -0.719 -0.231 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.166 0.050 -1.781 1.00 0.94 H new ATOM 259 N ILE A 48 -1.410 3.793 -0.879 1.00 0.24 N ATOM 260 CA ILE A 48 -0.370 4.080 -1.860 1.00 0.26 C ATOM 261 C ILE A 48 0.924 4.476 -1.164 1.00 0.24 C ATOM 262 O ILE A 48 2.002 3.999 -1.518 1.00 0.24 O ATOM 263 CB ILE A 48 -0.788 5.197 -2.833 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.168 4.886 -3.426 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.252 5.347 -3.936 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.212 3.610 -4.242 1.00 0.89 C ATOM 0 H ILE A 48 -2.258 4.350 -0.983 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.215 3.168 -2.436 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.850 6.140 -2.289 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.893 4.812 -2.615 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.478 5.720 -4.056 1.00 0.35 H new ATOM 0 HG21 ILE A 48 -0.054 6.140 -4.619 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.216 5.600 -3.495 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.338 4.409 -4.485 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.220 3.459 -4.627 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.513 3.686 -5.075 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.934 2.765 -3.612 1.00 0.89 H new ATOM 278 N ALA A 49 0.807 5.323 -0.151 1.00 0.26 N ATOM 279 CA ALA A 49 1.969 5.722 0.625 1.00 0.29 C ATOM 280 C ALA A 49 2.550 4.508 1.341 1.00 0.23 C ATOM 281 O ALA A 49 3.767 4.328 1.418 1.00 0.24 O ATOM 282 CB ALA A 49 1.599 6.810 1.619 1.00 0.36 C ATOM 0 H ALA A 49 -0.073 5.743 0.150 1.00 0.26 H new ATOM 0 HA ALA A 49 2.725 6.127 -0.048 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.482 7.096 2.191 1.00 0.36 H new ATOM 0 HB2 ALA A 49 1.217 7.679 1.082 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.832 6.437 2.298 1.00 0.36 H new ATOM 288 N HIS A 50 1.652 3.669 1.837 1.00 0.20 N ATOM 289 CA HIS A 50 2.014 2.434 2.513 1.00 0.17 C ATOM 290 C HIS A 50 2.731 1.461 1.568 1.00 0.13 C ATOM 291 O HIS A 50 3.762 0.888 1.923 1.00 0.15 O ATOM 292 CB HIS A 50 0.748 1.790 3.098 1.00 0.19 C ATOM 293 CG HIS A 50 0.932 0.386 3.584 1.00 0.23 C ATOM 294 ND1 HIS A 50 1.299 0.055 4.866 1.00 0.34 N ATOM 295 CD2 HIS A 50 0.792 -0.787 2.918 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.371 -1.278 4.942 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.071 -1.843 3.778 1.00 0.32 N ATOM 0 H HIS A 50 0.646 3.828 1.781 1.00 0.20 H new ATOM 0 HA HIS A 50 2.711 2.668 3.318 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.393 2.404 3.926 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.033 1.798 2.338 1.00 0.19 H new ATOM 0 HD1 HIS A 50 1.484 0.710 5.625 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.508 -0.885 1.881 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.638 -1.824 5.834 1.00 0.37 H new ATOM 305 N VAL A 51 2.182 1.261 0.373 1.00 0.13 N ATOM 306 CA VAL A 51 2.770 0.329 -0.579 1.00 0.14 C ATOM 307 C VAL A 51 4.122 0.842 -1.068 1.00 0.15 C ATOM 308 O VAL A 51 5.011 0.055 -1.403 1.00 0.17 O ATOM 309 CB VAL A 51 1.833 0.047 -1.780 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.797 1.210 -2.761 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.234 -1.248 -2.474 1.00 0.20 C ATOM 0 H VAL A 51 1.337 1.729 0.044 1.00 0.13 H new ATOM 0 HA VAL A 51 2.916 -0.615 -0.054 1.00 0.14 H new ATOM 0 HB VAL A 51 0.821 -0.068 -1.391 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.128 0.969 -3.587 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.437 2.104 -2.252 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.800 1.391 -3.148 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.566 -1.432 -3.315 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.259 -1.165 -2.836 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.165 -2.076 -1.768 1.00 0.20 H new ATOM 321 N ARG A 52 4.275 2.166 -1.079 1.00 0.16 N ATOM 322 CA ARG A 52 5.532 2.798 -1.458 1.00 0.20 C ATOM 323 C ARG A 52 6.656 2.341 -0.533 1.00 0.18 C ATOM 324 O ARG A 52 7.810 2.233 -0.941 1.00 0.24 O ATOM 325 CB ARG A 52 5.393 4.323 -1.392 1.00 0.29 C ATOM 326 CG ARG A 52 6.646 5.079 -1.797 1.00 0.63 C ATOM 327 CD ARG A 52 6.489 6.571 -1.560 1.00 1.32 C ATOM 328 NE ARG A 52 6.237 6.878 -0.154 1.00 2.19 N ATOM 329 CZ ARG A 52 6.633 7.998 0.447 1.00 3.12 C ATOM 330 NH1 ARG A 52 7.312 8.918 -0.227 1.00 3.46 N ATOM 331 NH2 ARG A 52 6.354 8.194 1.726 1.00 4.10 N ATOM 0 H ARG A 52 3.536 2.823 -0.827 1.00 0.16 H new ATOM 0 HA ARG A 52 5.775 2.504 -2.479 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.571 4.630 -2.039 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.122 4.609 -0.376 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.498 4.706 -1.229 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.860 4.896 -2.850 1.00 0.63 H new ATOM 0 HD2 ARG A 52 7.391 7.087 -1.888 1.00 1.32 H new ATOM 0 HD3 ARG A 52 5.667 6.950 -2.167 1.00 1.32 H new ATOM 0 HE ARG A 52 5.726 6.192 0.401 1.00 2.19 H new ATOM 0 HH11 ARG A 52 7.533 8.769 -1.211 1.00 3.46 H new ATOM 0 HH12 ARG A 52 7.612 9.774 0.240 1.00 3.46 H new ATOM 0 HH21 ARG A 52 5.837 7.488 2.249 1.00 4.10 H new ATOM 0 HH22 ARG A 52 6.656 9.051 2.188 1.00 4.10 H new ATOM 345 N GLN A 53 6.300 2.045 0.713 1.00 0.18 N ATOM 346 CA GLN A 53 7.253 1.586 1.706 1.00 0.24 C ATOM 347 C GLN A 53 7.865 0.250 1.304 1.00 0.29 C ATOM 348 O GLN A 53 9.013 -0.046 1.626 1.00 0.40 O ATOM 349 CB GLN A 53 6.553 1.450 3.045 1.00 0.33 C ATOM 350 CG GLN A 53 5.930 2.741 3.542 1.00 0.81 C ATOM 351 CD GLN A 53 6.935 3.733 4.111 1.00 1.20 C ATOM 352 OE1 GLN A 53 6.611 4.500 5.018 1.00 1.70 O ATOM 353 NE2 GLN A 53 8.147 3.743 3.577 1.00 1.91 N ATOM 0 H GLN A 53 5.343 2.118 1.058 1.00 0.18 H new ATOM 0 HA GLN A 53 8.058 2.317 1.780 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.776 0.690 2.963 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.270 1.094 3.785 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.393 3.214 2.719 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.193 2.505 4.310 1.00 0.81 H new ATOM 0 HE21 GLN A 53 8.379 3.092 2.827 1.00 1.91 H new ATOM 0 HE22 GLN A 53 8.848 4.401 3.916 1.00 1.91 H new ATOM 362 N HIS A 54 7.082 -0.549 0.589 1.00 0.29 N ATOM 363 CA HIS A 54 7.540 -1.849 0.112 1.00 0.40 C ATOM 364 C HIS A 54 8.386 -1.677 -1.139 1.00 0.49 C ATOM 365 O HIS A 54 9.132 -2.575 -1.533 1.00 0.63 O ATOM 366 CB HIS A 54 6.361 -2.760 -0.210 1.00 0.42 C ATOM 367 CG HIS A 54 5.520 -3.160 0.964 1.00 0.39 C ATOM 368 ND1 HIS A 54 5.625 -4.378 1.593 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.485 -2.522 1.561 1.00 0.36 C ATOM 370 CE1 HIS A 54 4.661 -4.449 2.519 1.00 0.41 C ATOM 371 NE2 HIS A 54 3.939 -3.349 2.536 1.00 0.37 N ATOM 0 H HIS A 54 6.124 -0.319 0.326 1.00 0.29 H new ATOM 0 HA HIS A 54 8.134 -2.305 0.904 1.00 0.40 H new ATOM 0 HB2 HIS A 54 5.724 -2.258 -0.938 1.00 0.42 H new ATOM 0 HB3 HIS A 54 6.741 -3.663 -0.688 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.316 -5.100 1.390 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.139 -1.528 1.318 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.497 -5.297 3.167 1.00 0.41 H new ATOM 379 N THR A 55 8.257 -0.517 -1.762 1.00 0.52 N ATOM 380 CA THR A 55 9.013 -0.204 -2.962 1.00 0.70 C ATOM 381 C THR A 55 10.409 0.286 -2.570 1.00 0.93 C ATOM 382 O THR A 55 11.266 0.552 -3.416 1.00 1.29 O ATOM 383 CB THR A 55 8.279 0.864 -3.798 1.00 0.88 C ATOM 384 OG1 THR A 55 6.874 0.565 -3.833 1.00 1.18 O ATOM 385 CG2 THR A 55 8.812 0.909 -5.222 1.00 1.63 C ATOM 0 H THR A 55 7.631 0.227 -1.453 1.00 0.52 H new ATOM 0 HA THR A 55 9.108 -1.103 -3.571 1.00 0.70 H new ATOM 0 HB THR A 55 8.448 1.835 -3.332 1.00 0.88 H new ATOM 0 HG1 THR A 55 6.408 1.245 -4.363 1.00 1.18 H new ATOM 0 HG21 THR A 55 8.276 1.671 -5.787 1.00 1.63 H new ATOM 0 HG22 THR A 55 9.875 1.150 -5.205 1.00 1.63 H new ATOM 0 HG23 THR A 55 8.668 -0.062 -5.695 1.00 1.63 H new ATOM 393 N GLY A 56 10.612 0.397 -1.264 1.00 1.02 N ATOM 394 CA GLY A 56 11.910 0.720 -0.721 1.00 1.44 C ATOM 395 C GLY A 56 12.251 -0.189 0.439 1.00 1.76 C ATOM 396 O GLY A 56 11.709 -1.291 0.547 1.00 2.33 O ATOM 0 H GLY A 56 9.884 0.266 -0.562 1.00 1.02 H new ATOM 0 HA2 GLY A 56 12.668 0.624 -1.498 1.00 1.44 H new ATOM 0 HA3 GLY A 56 11.922 1.759 -0.390 1.00 1.44 H new ATOM 400 N GLU A 57 13.139 0.257 1.312 1.00 2.20 N ATOM 401 CA GLU A 57 13.536 -0.548 2.454 1.00 2.95 C ATOM 402 C GLU A 57 13.351 0.203 3.760 1.00 3.88 C ATOM 403 O GLU A 57 14.158 1.058 4.130 1.00 4.16 O ATOM 404 CB GLU A 57 14.981 -0.997 2.309 1.00 3.08 C ATOM 405 CG GLU A 57 15.190 -1.976 1.172 1.00 3.47 C ATOM 406 CD GLU A 57 16.639 -2.350 0.970 1.00 3.95 C ATOM 407 OE1 GLU A 57 17.121 -3.266 1.670 1.00 4.44 O ATOM 408 OE2 GLU A 57 17.307 -1.721 0.121 1.00 4.20 O ATOM 0 H GLU A 57 13.596 1.167 1.252 1.00 2.20 H new ATOM 0 HA GLU A 57 12.889 -1.425 2.479 1.00 2.95 H new ATOM 0 HB2 GLU A 57 15.612 -0.123 2.148 1.00 3.08 H new ATOM 0 HB3 GLU A 57 15.307 -1.458 3.241 1.00 3.08 H new ATOM 0 HG2 GLU A 57 14.612 -2.879 1.367 1.00 3.47 H new ATOM 0 HG3 GLU A 57 14.801 -1.542 0.251 1.00 3.47 H new ATOM 415 N LYS A 58 12.279 -0.128 4.451 1.00 4.76 N ATOM 416 CA LYS A 58 11.981 0.460 5.745 1.00 5.91 C ATOM 417 C LYS A 58 12.156 -0.579 6.847 1.00 6.41 C ATOM 418 O LYS A 58 13.159 -0.497 7.583 1.00 6.49 O ATOM 419 CB LYS A 58 10.558 1.032 5.778 1.00 6.82 C ATOM 420 CG LYS A 58 9.508 0.097 5.197 1.00 7.15 C ATOM 421 CD LYS A 58 8.137 0.347 5.799 1.00 8.13 C ATOM 422 CE LYS A 58 8.098 -0.045 7.267 1.00 8.58 C ATOM 423 NZ LYS A 58 8.484 -1.467 7.467 1.00 8.74 N ATOM 0 H LYS A 58 11.590 -0.810 4.134 1.00 4.76 H new ATOM 0 HA LYS A 58 12.679 1.280 5.914 1.00 5.91 H new ATOM 0 HB2 LYS A 58 10.293 1.264 6.810 1.00 6.82 H new ATOM 0 HB3 LYS A 58 10.541 1.971 5.225 1.00 6.82 H new ATOM 0 HG2 LYS A 58 9.460 0.230 4.116 1.00 7.15 H new ATOM 0 HG3 LYS A 58 9.802 -0.937 5.378 1.00 7.15 H new ATOM 0 HD2 LYS A 58 7.879 1.401 5.695 1.00 8.13 H new ATOM 0 HD3 LYS A 58 7.387 -0.221 5.249 1.00 8.13 H new ATOM 0 HE2 LYS A 58 8.772 0.598 7.833 1.00 8.58 H new ATOM 0 HE3 LYS A 58 7.095 0.119 7.661 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 7.851 -1.903 8.167 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 8.407 -1.978 6.565 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 9.465 -1.516 7.809 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 1.938 -3.446 2.667 1.00 0.30 ZN