USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 Single : A 0 GLY N :NH3+ -138:sc= 0.0702 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.38 X(o=-1.4,f=-1.3) USER MOD Single : A 16 ASN : amide:sc= -6.04! C(o=-6!,f=-7.4!) USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= -0.345 (180deg=-0.724) USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= -0.0413 (180deg=-0.338) USER MOD Single : A 28 THR OG1 : rot 97:sc= 0.631 USER MOD Single : A 30 LYS NZ :NH3+ 144:sc= 2.23 (180deg=0.656) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -20.345 6.347 12.653 1.00 0.00 N ATOM 2 CA GLY A 0 -20.027 6.239 11.241 1.00 0.00 C ATOM 3 C GLY A 0 -19.496 4.870 10.870 1.00 0.00 C ATOM 4 O GLY A 0 -19.661 3.907 11.620 1.00 0.00 O ATOM 0 H1 GLY A 0 -21.243 6.859 12.768 1.00 0.00 H new ATOM 0 H2 GLY A 0 -20.434 5.395 13.063 1.00 0.00 H new ATOM 0 H3 GLY A 0 -19.586 6.864 13.141 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -20.920 6.450 10.653 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -19.287 6.995 10.979 1.00 0.00 H new ATOM 8 N HIS A 1 -18.856 4.779 9.708 1.00 0.00 N ATOM 9 CA HIS A 1 -18.300 3.516 9.237 1.00 0.00 C ATOM 10 C HIS A 1 -16.819 3.666 8.903 1.00 0.00 C ATOM 11 O HIS A 1 -16.442 4.485 8.065 1.00 0.00 O ATOM 12 CB HIS A 1 -19.064 3.025 8.008 1.00 0.00 C ATOM 13 CG HIS A 1 -20.539 2.890 8.234 1.00 0.00 C ATOM 14 ND1 HIS A 1 -21.483 3.377 7.355 1.00 0.00 N ATOM 15 CD2 HIS A 1 -21.231 2.318 9.248 1.00 0.00 C ATOM 16 CE1 HIS A 1 -22.691 3.111 7.817 1.00 0.00 C ATOM 17 NE2 HIS A 1 -22.566 2.470 8.965 1.00 0.00 N ATOM 0 H HIS A 1 -18.710 5.566 9.075 1.00 0.00 H new ATOM 0 HA HIS A 1 -18.402 2.782 10.036 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -18.893 3.717 7.184 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.662 2.059 7.702 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -20.811 1.833 10.117 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -23.623 3.373 7.338 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -23.336 2.141 9.547 1.00 0.00 H new ATOM 25 N MET A 2 -15.985 2.871 9.564 1.00 0.00 N ATOM 26 CA MET A 2 -14.545 2.915 9.336 1.00 0.00 C ATOM 27 C MET A 2 -14.045 1.596 8.756 1.00 0.00 C ATOM 28 O MET A 2 -14.107 0.556 9.411 1.00 0.00 O ATOM 29 CB MET A 2 -13.810 3.222 10.643 1.00 0.00 C ATOM 30 CG MET A 2 -12.354 2.787 10.637 1.00 0.00 C ATOM 31 SD MET A 2 -11.373 3.625 11.896 1.00 0.00 S ATOM 32 CE MET A 2 -10.310 4.643 10.875 1.00 0.00 C ATOM 0 H MET A 2 -16.281 2.188 10.262 1.00 0.00 H new ATOM 0 HA MET A 2 -14.340 3.708 8.617 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.860 4.294 10.835 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.326 2.726 11.465 1.00 0.00 H new ATOM 0 HG2 MET A 2 -12.300 1.710 10.797 1.00 0.00 H new ATOM 0 HG3 MET A 2 -11.924 2.985 9.655 1.00 0.00 H new ATOM 0 HE1 MET A 2 -9.642 5.224 11.511 1.00 0.00 H new ATOM 0 HE2 MET A 2 -9.720 4.006 10.216 1.00 0.00 H new ATOM 0 HE3 MET A 2 -10.920 5.319 10.276 1.00 0.00 H new ATOM 42 N VAL A 3 -13.550 1.647 7.523 1.00 0.00 N ATOM 43 CA VAL A 3 -13.040 0.456 6.855 1.00 0.00 C ATOM 44 C VAL A 3 -11.718 0.007 7.468 1.00 0.00 C ATOM 45 O VAL A 3 -10.877 0.831 7.830 1.00 0.00 O ATOM 46 CB VAL A 3 -12.836 0.702 5.348 1.00 0.00 C ATOM 47 CG1 VAL A 3 -11.542 1.462 5.100 1.00 0.00 C ATOM 48 CG2 VAL A 3 -12.844 -0.616 4.588 1.00 0.00 C ATOM 0 H VAL A 3 -13.492 2.500 6.967 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.786 -0.327 6.990 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.662 1.312 4.982 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.416 1.626 4.030 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.581 2.423 5.612 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.701 0.882 5.480 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -12.699 -0.424 3.525 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.039 -1.253 4.955 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.800 -1.117 4.739 1.00 0.00 H new ATOM 58 N ILE A 4 -11.541 -1.305 7.581 1.00 0.00 N ATOM 59 CA ILE A 4 -10.320 -1.865 8.148 1.00 0.00 C ATOM 60 C ILE A 4 -9.615 -2.774 7.147 1.00 0.00 C ATOM 61 O ILE A 4 -9.331 -3.935 7.441 1.00 0.00 O ATOM 62 CB ILE A 4 -10.611 -2.662 9.434 1.00 0.00 C ATOM 63 CG1 ILE A 4 -11.652 -3.750 9.160 1.00 0.00 C ATOM 64 CG2 ILE A 4 -11.088 -1.731 10.538 1.00 0.00 C ATOM 65 CD1 ILE A 4 -12.081 -4.501 10.401 1.00 0.00 C ATOM 0 H ILE A 4 -12.227 -2.000 7.288 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.670 -1.024 8.391 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.689 -3.141 9.764 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.529 -3.295 8.699 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -11.244 -4.459 8.439 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.289 -2.309 11.440 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.317 -0.989 10.747 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.000 -1.226 10.219 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.820 -5.256 10.132 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -11.214 -4.985 10.851 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.519 -3.804 11.115 1.00 0.00 H new ATOM 77 N GLY A 5 -9.334 -2.238 5.963 1.00 0.00 N ATOM 78 CA GLY A 5 -8.663 -3.014 4.938 1.00 0.00 C ATOM 79 C GLY A 5 -7.199 -2.645 4.795 1.00 0.00 C ATOM 80 O GLY A 5 -6.382 -3.465 4.379 1.00 0.00 O ATOM 0 H GLY A 5 -9.559 -1.280 5.696 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.745 -4.074 5.177 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.167 -2.863 3.984 1.00 0.00 H new ATOM 84 N THR A 6 -6.868 -1.404 5.141 1.00 0.00 N ATOM 85 CA THR A 6 -5.494 -0.928 5.047 1.00 0.00 C ATOM 86 C THR A 6 -4.526 -1.902 5.708 1.00 0.00 C ATOM 87 O THR A 6 -4.807 -2.438 6.780 1.00 0.00 O ATOM 88 CB THR A 6 -5.335 0.459 5.699 1.00 0.00 C ATOM 89 OG1 THR A 6 -5.818 0.424 7.047 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.092 1.518 4.912 1.00 0.00 C ATOM 0 H THR A 6 -7.532 -0.712 5.488 1.00 0.00 H new ATOM 0 HA THR A 6 -5.258 -0.852 3.985 1.00 0.00 H new ATOM 0 HB THR A 6 -4.276 0.717 5.698 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.712 1.308 7.455 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.965 2.488 5.392 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.703 1.562 3.895 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.151 1.263 4.885 1.00 0.00 H new ATOM 98 N TRP A 7 -3.387 -2.126 5.063 1.00 0.00 N ATOM 99 CA TRP A 7 -2.377 -3.037 5.591 1.00 0.00 C ATOM 100 C TRP A 7 -1.261 -2.266 6.289 1.00 0.00 C ATOM 101 O TRP A 7 -0.833 -1.213 5.819 1.00 0.00 O ATOM 102 CB TRP A 7 -1.795 -3.893 4.465 1.00 0.00 C ATOM 103 CG TRP A 7 -1.551 -3.126 3.200 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.493 -2.670 2.325 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.282 -2.728 2.672 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.886 -2.012 1.281 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.530 -2.033 1.472 1.00 0.00 C ATOM 108 CE3 TRP A 7 1.041 -2.889 3.096 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.496 -1.502 0.694 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.057 -2.363 2.322 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.780 -1.675 1.132 1.00 0.00 C ATOM 0 H TRP A 7 -3.139 -1.690 4.175 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.856 -3.688 6.322 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.856 -4.333 4.801 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.477 -4.717 4.256 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.559 -2.806 2.436 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.367 -1.579 0.493 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.264 -3.415 4.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.285 -0.972 -0.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.082 -2.484 2.639 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.597 -1.274 0.550 1.00 0.00 H new ATOM 122 N ASP A 8 -0.794 -2.800 7.413 1.00 0.00 N ATOM 123 CA ASP A 8 0.273 -2.162 8.175 1.00 0.00 C ATOM 124 C ASP A 8 1.637 -2.697 7.751 1.00 0.00 C ATOM 125 O ASP A 8 1.821 -3.904 7.591 1.00 0.00 O ATOM 126 CB ASP A 8 0.065 -2.391 9.674 1.00 0.00 C ATOM 127 CG ASP A 8 -1.342 -2.050 10.122 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.078 -1.415 9.336 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.709 -2.419 11.256 1.00 0.00 O ATOM 0 H ASP A 8 -1.137 -3.672 7.816 1.00 0.00 H new ATOM 0 HA ASP A 8 0.243 -1.092 7.971 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.276 -3.434 9.912 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.778 -1.785 10.233 1.00 0.00 H new ATOM 134 N CYS A 9 2.591 -1.790 7.569 1.00 0.00 N ATOM 135 CA CYS A 9 3.940 -2.169 7.162 1.00 0.00 C ATOM 136 C CYS A 9 4.683 -2.850 8.308 1.00 0.00 C ATOM 137 O CYS A 9 4.346 -2.664 9.478 1.00 0.00 O ATOM 138 CB CYS A 9 4.718 -0.937 6.694 1.00 0.00 C ATOM 139 SG CYS A 9 6.185 -1.325 5.686 1.00 0.00 S ATOM 0 H CYS A 9 2.455 -0.787 7.697 1.00 0.00 H new ATOM 0 HA CYS A 9 3.859 -2.875 6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.051 -0.297 6.116 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.031 -0.364 7.567 1.00 0.00 H new ATOM 144 N ASP A 10 5.694 -3.639 7.963 1.00 0.00 N ATOM 145 CA ASP A 10 6.487 -4.346 8.962 1.00 0.00 C ATOM 146 C ASP A 10 7.963 -3.978 8.846 1.00 0.00 C ATOM 147 O ASP A 10 8.832 -4.673 9.373 1.00 0.00 O ATOM 148 CB ASP A 10 6.313 -5.858 8.805 1.00 0.00 C ATOM 149 CG ASP A 10 7.118 -6.642 9.821 1.00 0.00 C ATOM 150 OD1 ASP A 10 7.335 -6.123 10.936 1.00 0.00 O ATOM 151 OD2 ASP A 10 7.531 -7.777 9.502 1.00 0.00 O ATOM 0 H ASP A 10 5.984 -3.805 6.999 1.00 0.00 H new ATOM 0 HA ASP A 10 6.133 -4.047 9.948 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.258 -6.112 8.908 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.616 -6.153 7.800 1.00 0.00 H new ATOM 156 N THR A 11 8.240 -2.878 8.151 1.00 0.00 N ATOM 157 CA THR A 11 9.610 -2.418 7.964 1.00 0.00 C ATOM 158 C THR A 11 9.747 -0.942 8.317 1.00 0.00 C ATOM 159 O THR A 11 10.672 -0.546 9.028 1.00 0.00 O ATOM 160 CB THR A 11 10.081 -2.633 6.512 1.00 0.00 C ATOM 161 OG1 THR A 11 10.470 -3.997 6.320 1.00 0.00 O ATOM 162 CG2 THR A 11 11.249 -1.716 6.181 1.00 0.00 C ATOM 0 H THR A 11 7.533 -2.290 7.709 1.00 0.00 H new ATOM 0 HA THR A 11 10.236 -3.008 8.633 1.00 0.00 H new ATOM 0 HB THR A 11 9.252 -2.395 5.845 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.766 -4.126 5.395 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.564 -1.886 5.151 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.941 -0.677 6.300 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.080 -1.927 6.854 1.00 0.00 H new ATOM 170 N CYS A 12 8.821 -0.129 7.818 1.00 0.00 N ATOM 171 CA CYS A 12 8.839 1.304 8.081 1.00 0.00 C ATOM 172 C CYS A 12 7.701 1.699 9.019 1.00 0.00 C ATOM 173 O CYS A 12 7.585 2.858 9.418 1.00 0.00 O ATOM 174 CB CYS A 12 8.729 2.086 6.770 1.00 0.00 C ATOM 175 SG CYS A 12 7.019 2.461 6.270 1.00 0.00 S ATOM 0 H CYS A 12 8.048 -0.440 7.229 1.00 0.00 H new ATOM 0 HA CYS A 12 9.786 1.548 8.563 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.280 3.021 6.870 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.211 1.515 5.977 1.00 0.00 H new ATOM 180 N LEU A 13 6.864 0.727 9.366 1.00 0.00 N ATOM 181 CA LEU A 13 5.736 0.972 10.256 1.00 0.00 C ATOM 182 C LEU A 13 4.820 2.052 9.690 1.00 0.00 C ATOM 183 O LEU A 13 4.948 3.230 10.027 1.00 0.00 O ATOM 184 CB LEU A 13 6.235 1.385 11.642 1.00 0.00 C ATOM 185 CG LEU A 13 6.533 0.245 12.616 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.909 -0.343 12.343 1.00 0.00 C ATOM 187 CD2 LEU A 13 6.434 0.731 14.054 1.00 0.00 C ATOM 0 H LEU A 13 6.946 -0.237 9.044 1.00 0.00 H new ATOM 0 HA LEU A 13 5.166 0.047 10.343 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.142 1.976 11.518 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.489 2.037 12.095 1.00 0.00 H new ATOM 0 HG LEU A 13 5.789 -0.538 12.467 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.104 -1.153 13.046 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.944 -0.730 11.324 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.666 0.432 12.463 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.649 -0.094 14.733 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.154 1.533 14.218 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.427 1.103 14.244 1.00 0.00 H new ATOM 199 N VAL A 14 3.892 1.644 8.829 1.00 0.00 N ATOM 200 CA VAL A 14 2.951 2.576 8.219 1.00 0.00 C ATOM 201 C VAL A 14 1.816 1.834 7.524 1.00 0.00 C ATOM 202 O VAL A 14 2.041 0.839 6.836 1.00 0.00 O ATOM 203 CB VAL A 14 3.652 3.491 7.199 1.00 0.00 C ATOM 204 CG1 VAL A 14 3.130 3.225 5.795 1.00 0.00 C ATOM 205 CG2 VAL A 14 3.464 4.953 7.578 1.00 0.00 C ATOM 0 H VAL A 14 3.772 0.674 8.538 1.00 0.00 H new ATOM 0 HA VAL A 14 2.542 3.187 9.024 1.00 0.00 H new ATOM 0 HB VAL A 14 4.719 3.270 7.212 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.637 3.881 5.088 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.321 2.186 5.527 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.058 3.417 5.763 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.966 5.586 6.846 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.400 5.191 7.595 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.891 5.131 8.565 1.00 0.00 H new ATOM 215 N GLN A 15 0.594 2.325 7.709 1.00 0.00 N ATOM 216 CA GLN A 15 -0.577 1.708 7.100 1.00 0.00 C ATOM 217 C GLN A 15 -0.792 2.231 5.682 1.00 0.00 C ATOM 218 O GLN A 15 -0.459 3.374 5.375 1.00 0.00 O ATOM 219 CB GLN A 15 -1.821 1.975 7.949 1.00 0.00 C ATOM 220 CG GLN A 15 -1.664 1.564 9.404 1.00 0.00 C ATOM 221 CD GLN A 15 -0.913 2.594 10.224 1.00 0.00 C ATOM 222 OE1 GLN A 15 0.108 2.289 10.841 1.00 0.00 O ATOM 223 NE2 GLN A 15 -1.417 3.823 10.236 1.00 0.00 N ATOM 0 H GLN A 15 0.390 3.148 8.276 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.405 0.633 7.050 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.060 3.037 7.904 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.667 1.439 7.518 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.650 1.406 9.841 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.137 0.611 9.454 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.266 4.031 9.710 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.955 4.558 10.771 1.00 0.00 H new ATOM 232 N ASN A 16 -1.353 1.385 4.825 1.00 0.00 N ATOM 233 CA ASN A 16 -1.612 1.762 3.440 1.00 0.00 C ATOM 234 C ASN A 16 -2.911 1.136 2.940 1.00 0.00 C ATOM 235 O ASN A 16 -3.285 0.039 3.355 1.00 0.00 O ATOM 236 CB ASN A 16 -0.448 1.330 2.545 1.00 0.00 C ATOM 237 CG ASN A 16 0.878 1.331 3.282 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.816 2.026 2.892 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.961 0.548 4.351 1.00 0.00 N ATOM 0 H ASN A 16 -1.637 0.435 5.064 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.711 2.847 3.398 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.644 0.331 2.156 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.385 2.000 1.687 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.828 0.505 4.886 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.157 -0.011 4.637 1.00 0.00 H new ATOM 246 N LYS A 17 -3.595 1.841 2.044 1.00 0.00 N ATOM 247 CA LYS A 17 -4.850 1.356 1.484 1.00 0.00 C ATOM 248 C LYS A 17 -4.651 0.017 0.779 1.00 0.00 C ATOM 249 O LYS A 17 -3.620 -0.235 0.155 1.00 0.00 O ATOM 250 CB LYS A 17 -5.425 2.380 0.504 1.00 0.00 C ATOM 251 CG LYS A 17 -4.765 2.350 -0.863 1.00 0.00 C ATOM 252 CD LYS A 17 -5.585 3.108 -1.895 1.00 0.00 C ATOM 253 CE LYS A 17 -5.732 4.575 -1.520 1.00 0.00 C ATOM 254 NZ LYS A 17 -4.464 5.140 -0.982 1.00 0.00 N ATOM 0 H LYS A 17 -3.300 2.751 1.690 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.553 1.213 2.305 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.493 2.198 0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.316 3.378 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.768 2.787 -0.797 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.639 1.316 -1.185 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.108 3.027 -2.872 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.572 2.653 -1.983 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.040 5.145 -2.397 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.522 4.682 -0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.480 6.176 -1.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.366 4.880 0.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.659 4.759 -1.519 1.00 0.00 H new ATOM 268 N PRO A 18 -5.660 -0.860 0.878 1.00 0.00 N ATOM 269 CA PRO A 18 -5.619 -2.186 0.254 1.00 0.00 C ATOM 270 C PRO A 18 -5.702 -2.114 -1.266 1.00 0.00 C ATOM 271 O PRO A 18 -5.504 -3.115 -1.955 1.00 0.00 O ATOM 272 CB PRO A 18 -6.857 -2.884 0.824 1.00 0.00 C ATOM 273 CG PRO A 18 -7.788 -1.776 1.178 1.00 0.00 C ATOM 274 CD PRO A 18 -6.919 -0.627 1.606 1.00 0.00 C ATOM 0 HA PRO A 18 -4.684 -2.706 0.463 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.303 -3.558 0.093 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.606 -3.484 1.698 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.408 -1.500 0.325 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.463 -2.075 1.980 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.364 0.333 1.342 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.764 -0.621 2.685 1.00 0.00 H new ATOM 282 N GLU A 19 -5.995 -0.924 -1.783 1.00 0.00 N ATOM 283 CA GLU A 19 -6.103 -0.724 -3.223 1.00 0.00 C ATOM 284 C GLU A 19 -4.742 -0.397 -3.831 1.00 0.00 C ATOM 285 O GLU A 19 -4.597 -0.321 -5.051 1.00 0.00 O ATOM 286 CB GLU A 19 -7.095 0.401 -3.531 1.00 0.00 C ATOM 287 CG GLU A 19 -8.221 0.513 -2.517 1.00 0.00 C ATOM 288 CD GLU A 19 -9.317 1.459 -2.965 1.00 0.00 C ATOM 289 OE1 GLU A 19 -9.681 1.422 -4.159 1.00 0.00 O ATOM 290 OE2 GLU A 19 -9.810 2.239 -2.123 1.00 0.00 O ATOM 0 H GLU A 19 -6.161 -0.086 -1.226 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.466 -1.651 -3.666 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.557 1.348 -3.570 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.523 0.236 -4.520 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.648 -0.475 -2.343 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.815 0.857 -1.566 1.00 0.00 H new ATOM 297 N ALA A 20 -3.747 -0.205 -2.971 1.00 0.00 N ATOM 298 CA ALA A 20 -2.398 0.113 -3.423 1.00 0.00 C ATOM 299 C ALA A 20 -1.600 -1.156 -3.703 1.00 0.00 C ATOM 300 O ALA A 20 -2.038 -2.260 -3.378 1.00 0.00 O ATOM 301 CB ALA A 20 -1.683 0.969 -2.388 1.00 0.00 C ATOM 0 H ALA A 20 -3.850 -0.264 -1.958 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.476 0.675 -4.353 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.677 1.199 -2.738 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.236 1.896 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.623 0.426 -1.445 1.00 0.00 H new ATOM 307 N ILE A 21 -0.430 -0.991 -4.310 1.00 0.00 N ATOM 308 CA ILE A 21 0.427 -2.124 -4.634 1.00 0.00 C ATOM 309 C ILE A 21 1.686 -2.125 -3.773 1.00 0.00 C ATOM 310 O ILE A 21 2.319 -3.163 -3.578 1.00 0.00 O ATOM 311 CB ILE A 21 0.835 -2.115 -6.120 1.00 0.00 C ATOM 312 CG1 ILE A 21 -0.407 -2.107 -7.012 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.714 -3.316 -6.435 1.00 0.00 C ATOM 314 CD1 ILE A 21 -1.526 -2.986 -6.497 1.00 0.00 C ATOM 0 H ILE A 21 -0.054 -0.084 -4.587 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.151 -3.025 -4.430 1.00 0.00 H new ATOM 0 HB ILE A 21 1.407 -1.209 -6.319 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.772 -1.084 -7.104 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.128 -2.437 -8.013 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.994 -3.296 -7.488 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.613 -3.280 -5.820 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.166 -4.234 -6.223 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.375 -2.932 -7.179 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.178 -4.017 -6.432 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.832 -2.643 -5.509 1.00 0.00 H new ATOM 326 N LYS A 22 2.045 -0.954 -3.258 1.00 0.00 N ATOM 327 CA LYS A 22 3.226 -0.817 -2.416 1.00 0.00 C ATOM 328 C LYS A 22 2.975 0.174 -1.283 1.00 0.00 C ATOM 329 O LYS A 22 1.896 0.759 -1.185 1.00 0.00 O ATOM 330 CB LYS A 22 4.425 -0.360 -3.250 1.00 0.00 C ATOM 331 CG LYS A 22 4.153 0.889 -4.071 1.00 0.00 C ATOM 332 CD LYS A 22 5.253 1.137 -5.091 1.00 0.00 C ATOM 333 CE LYS A 22 4.962 2.368 -5.935 1.00 0.00 C ATOM 334 NZ LYS A 22 3.665 2.252 -6.658 1.00 0.00 N ATOM 0 H LYS A 22 1.533 -0.085 -3.410 1.00 0.00 H new ATOM 0 HA LYS A 22 3.445 -1.792 -1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.269 -0.172 -2.586 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.721 -1.168 -3.920 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.196 0.787 -4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.069 1.750 -3.408 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.206 1.264 -4.577 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.354 0.266 -5.738 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.943 3.250 -5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.767 2.513 -6.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.625 2.963 -7.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.581 1.301 -7.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.881 2.411 -5.993 1.00 0.00 H new ATOM 348 N CYS A 23 3.978 0.357 -0.430 1.00 0.00 N ATOM 349 CA CYS A 23 3.866 1.276 0.696 1.00 0.00 C ATOM 350 C CYS A 23 3.943 2.726 0.223 1.00 0.00 C ATOM 351 O CYS A 23 4.544 3.022 -0.811 1.00 0.00 O ATOM 352 CB CYS A 23 4.972 1.002 1.717 1.00 0.00 C ATOM 353 SG CYS A 23 4.519 1.417 3.432 1.00 0.00 S ATOM 0 H CYS A 23 4.877 -0.119 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 23 2.897 1.116 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.243 -0.053 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.858 1.572 1.438 1.00 0.00 H new ATOM 358 N VAL A 24 3.332 3.625 0.988 1.00 0.00 N ATOM 359 CA VAL A 24 3.332 5.043 0.649 1.00 0.00 C ATOM 360 C VAL A 24 4.318 5.815 1.518 1.00 0.00 C ATOM 361 O VAL A 24 4.246 7.039 1.619 1.00 0.00 O ATOM 362 CB VAL A 24 1.930 5.658 0.812 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.645 5.960 2.275 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.798 6.916 -0.035 1.00 0.00 C ATOM 0 H VAL A 24 2.831 3.396 1.846 1.00 0.00 H new ATOM 0 HA VAL A 24 3.635 5.120 -0.395 1.00 0.00 H new ATOM 0 HB VAL A 24 1.193 4.934 0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.650 6.394 2.370 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.695 5.037 2.853 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.386 6.665 2.652 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.801 7.337 0.092 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.544 7.646 0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.955 6.666 -1.084 1.00 0.00 H new ATOM 374 N ALA A 25 5.240 5.091 2.144 1.00 0.00 N ATOM 375 CA ALA A 25 6.243 5.708 3.003 1.00 0.00 C ATOM 376 C ALA A 25 7.637 5.179 2.686 1.00 0.00 C ATOM 377 O ALA A 25 8.597 5.945 2.592 1.00 0.00 O ATOM 378 CB ALA A 25 5.905 5.468 4.467 1.00 0.00 C ATOM 0 H ALA A 25 5.313 4.076 2.072 1.00 0.00 H new ATOM 0 HA ALA A 25 6.238 6.781 2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.663 5.934 5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.930 5.901 4.691 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.880 4.396 4.664 1.00 0.00 H new ATOM 384 N CYS A 26 7.743 3.865 2.524 1.00 0.00 N ATOM 385 CA CYS A 26 9.022 3.232 2.219 1.00 0.00 C ATOM 386 C CYS A 26 9.009 2.628 0.818 1.00 0.00 C ATOM 387 O CYS A 26 10.051 2.243 0.288 1.00 0.00 O ATOM 388 CB CYS A 26 9.336 2.147 3.251 1.00 0.00 C ATOM 389 SG CYS A 26 8.343 0.632 3.063 1.00 0.00 S ATOM 0 H CYS A 26 6.959 3.217 2.599 1.00 0.00 H new ATOM 0 HA CYS A 26 9.797 3.997 2.259 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.392 1.887 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.174 2.553 4.250 1.00 0.00 H new ATOM 394 N GLU A 27 7.821 2.550 0.224 1.00 0.00 N ATOM 395 CA GLU A 27 7.674 1.993 -1.116 1.00 0.00 C ATOM 396 C GLU A 27 7.960 0.493 -1.115 1.00 0.00 C ATOM 397 O GLU A 27 8.689 -0.011 -1.970 1.00 0.00 O ATOM 398 CB GLU A 27 8.613 2.703 -2.094 1.00 0.00 C ATOM 399 CG GLU A 27 8.870 4.158 -1.743 1.00 0.00 C ATOM 400 CD GLU A 27 9.235 4.994 -2.953 1.00 0.00 C ATOM 401 OE1 GLU A 27 10.007 4.504 -3.804 1.00 0.00 O ATOM 402 OE2 GLU A 27 8.749 6.140 -3.051 1.00 0.00 O ATOM 0 H GLU A 27 6.949 2.865 0.649 1.00 0.00 H new ATOM 0 HA GLU A 27 6.644 2.149 -1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.564 2.171 -2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.188 2.649 -3.096 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.981 4.577 -1.272 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.675 4.214 -1.011 1.00 0.00 H new ATOM 409 N THR A 28 7.381 -0.214 -0.150 1.00 0.00 N ATOM 410 CA THR A 28 7.575 -1.654 -0.037 1.00 0.00 C ATOM 411 C THR A 28 6.542 -2.414 -0.860 1.00 0.00 C ATOM 412 O THR A 28 5.383 -2.012 -0.972 1.00 0.00 O ATOM 413 CB THR A 28 7.489 -2.119 1.429 1.00 0.00 C ATOM 414 OG1 THR A 28 8.805 -2.343 1.950 1.00 0.00 O ATOM 415 CG2 THR A 28 6.668 -3.393 1.546 1.00 0.00 C ATOM 0 H THR A 28 6.774 0.187 0.565 1.00 0.00 H new ATOM 0 HA THR A 28 8.572 -1.870 -0.421 1.00 0.00 H new ATOM 0 HB THR A 28 6.998 -1.336 2.007 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.101 -1.549 2.443 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.622 -3.701 2.590 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.659 -3.211 1.176 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.134 -4.182 0.955 1.00 0.00 H new ATOM 423 N PRO A 29 6.967 -3.541 -1.451 1.00 0.00 N ATOM 424 CA PRO A 29 6.093 -4.381 -2.274 1.00 0.00 C ATOM 425 C PRO A 29 5.033 -5.101 -1.446 1.00 0.00 C ATOM 426 O PRO A 29 5.347 -5.983 -0.648 1.00 0.00 O ATOM 427 CB PRO A 29 7.058 -5.391 -2.900 1.00 0.00 C ATOM 428 CG PRO A 29 8.205 -5.457 -1.951 1.00 0.00 C ATOM 429 CD PRO A 29 8.335 -4.079 -1.361 1.00 0.00 C ATOM 0 HA PRO A 29 5.535 -3.795 -3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.587 -6.367 -3.020 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.381 -5.069 -3.890 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.026 -6.199 -1.173 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.121 -5.749 -2.465 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.686 -4.115 -0.330 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.045 -3.468 -1.919 1.00 0.00 H new ATOM 437 N LYS A 30 3.776 -4.718 -1.642 1.00 0.00 N ATOM 438 CA LYS A 30 2.669 -5.327 -0.916 1.00 0.00 C ATOM 439 C LYS A 30 2.708 -6.847 -1.037 1.00 0.00 C ATOM 440 O LYS A 30 3.056 -7.402 -2.079 1.00 0.00 O ATOM 441 CB LYS A 30 1.333 -4.798 -1.443 1.00 0.00 C ATOM 442 CG LYS A 30 0.125 -5.537 -0.893 1.00 0.00 C ATOM 443 CD LYS A 30 -1.044 -5.495 -1.863 1.00 0.00 C ATOM 444 CE LYS A 30 -2.069 -4.448 -1.455 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.230 -4.417 -2.386 1.00 0.00 N ATOM 0 H LYS A 30 3.499 -3.988 -2.298 1.00 0.00 H new ATOM 0 HA LYS A 30 2.769 -5.061 0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.246 -3.741 -1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.327 -4.869 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.393 -6.574 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.173 -5.093 0.057 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.678 -5.276 -2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.520 -6.475 -1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.419 -4.657 -0.444 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.596 -3.466 -1.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.099 -4.220 -1.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.085 -3.672 -3.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.318 -5.338 -2.862 1.00 0.00 H new ATOM 459 N PRO A 31 2.343 -7.538 0.053 1.00 0.00 N ATOM 460 CA PRO A 31 2.327 -9.003 0.094 1.00 0.00 C ATOM 461 C PRO A 31 1.220 -9.594 -0.773 1.00 0.00 C ATOM 462 O PRO A 31 0.157 -9.923 -0.249 1.00 0.00 O ATOM 463 CB PRO A 31 2.075 -9.315 1.571 1.00 0.00 C ATOM 464 CG PRO A 31 1.367 -8.114 2.096 1.00 0.00 C ATOM 465 CD PRO A 31 1.917 -6.942 1.332 1.00 0.00 C ATOM 0 HA PRO A 31 3.251 -9.432 -0.293 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.470 -10.214 1.688 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.010 -9.488 2.104 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.290 -8.202 1.953 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.538 -7.997 3.166 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.163 -6.169 1.184 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.752 -6.476 1.856 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.514 0.798 4.611 1.00 0.00 ZN