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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.261 X(o=-0.26,f=-0.0091) 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 :FLIP amide:sc= 1.14 F(o=-0.0098,f=1.1) USER MOD Single : A 16 ASN : amide:sc= -4.18! C(o=-4.2!,f=-7!) USER MOD Single : A 17 LYS NZ :NH3+ -145:sc= -0.316 (180deg=-1.87!) USER MOD Single : A 22 LYS NZ :NH3+ 167:sc=-0.00828 (180deg=-0.162) USER MOD Single : A 28 THR OG1 : rot 97:sc= 0.7 USER MOD Single : A 30 LYS NZ :NH3+ 147:sc= 2.07 (180deg=0.577) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -20.785 2.600 4.100 1.00 0.00 N ATOM 2 CA GLY A 0 -20.896 2.123 5.466 1.00 0.00 C ATOM 3 C GLY A 0 -20.001 2.888 6.422 1.00 0.00 C ATOM 4 O GLY A 0 -20.458 3.374 7.457 1.00 0.00 O ATOM 0 H1 GLY A 0 -21.416 2.046 3.486 1.00 0.00 H new ATOM 0 H2 GLY A 0 -21.056 3.603 4.059 1.00 0.00 H new ATOM 0 H3 GLY A 0 -19.803 2.494 3.774 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -21.932 2.210 5.795 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -20.638 1.064 5.500 1.00 0.00 H new ATOM 8 N HIS A 1 -18.723 2.995 6.075 1.00 0.00 N ATOM 9 CA HIS A 1 -17.762 3.706 6.910 1.00 0.00 C ATOM 10 C HIS A 1 -16.398 3.778 6.229 1.00 0.00 C ATOM 11 O HIS A 1 -16.241 3.346 5.087 1.00 0.00 O ATOM 12 CB HIS A 1 -17.628 3.018 8.269 1.00 0.00 C ATOM 13 CG HIS A 1 -17.416 1.539 8.174 1.00 0.00 C ATOM 14 ND1 HIS A 1 -16.178 0.946 8.316 1.00 0.00 N ATOM 15 CD2 HIS A 1 -18.291 0.531 7.951 1.00 0.00 C ATOM 16 CE1 HIS A 1 -16.303 -0.363 8.182 1.00 0.00 C ATOM 17 NE2 HIS A 1 -17.574 -0.641 7.960 1.00 0.00 N ATOM 0 H HIS A 1 -18.329 2.599 5.222 1.00 0.00 H new ATOM 0 HA HIS A 1 -18.130 4.721 7.058 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -16.793 3.462 8.811 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.527 3.211 8.855 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -19.355 0.630 7.795 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -15.501 -1.083 8.244 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -17.961 -1.574 7.818 1.00 0.00 H new ATOM 25 N MET A 2 -15.417 4.330 6.936 1.00 0.00 N ATOM 26 CA MET A 2 -14.068 4.459 6.398 1.00 0.00 C ATOM 27 C MET A 2 -13.495 3.092 6.033 1.00 0.00 C ATOM 28 O MET A 2 -13.924 2.067 6.562 1.00 0.00 O ATOM 29 CB MET A 2 -13.156 5.152 7.412 1.00 0.00 C ATOM 30 CG MET A 2 -11.821 5.591 6.830 1.00 0.00 C ATOM 31 SD MET A 2 -11.990 6.948 5.656 1.00 0.00 S ATOM 32 CE MET A 2 -11.050 8.229 6.482 1.00 0.00 C ATOM 0 H MET A 2 -15.531 4.695 7.882 1.00 0.00 H new ATOM 0 HA MET A 2 -14.121 5.065 5.493 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.671 6.024 7.815 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.974 4.475 8.247 1.00 0.00 H new ATOM 0 HG2 MET A 2 -11.158 5.896 7.640 1.00 0.00 H new ATOM 0 HG3 MET A 2 -11.348 4.743 6.334 1.00 0.00 H new ATOM 0 HE1 MET A 2 -11.061 9.136 5.877 1.00 0.00 H new ATOM 0 HE2 MET A 2 -11.495 8.437 7.455 1.00 0.00 H new ATOM 0 HE3 MET A 2 -10.021 7.895 6.617 1.00 0.00 H new ATOM 42 N VAL A 3 -12.524 3.087 5.126 1.00 0.00 N ATOM 43 CA VAL A 3 -11.892 1.847 4.690 1.00 0.00 C ATOM 44 C VAL A 3 -11.256 1.113 5.866 1.00 0.00 C ATOM 45 O VAL A 3 -10.477 1.690 6.623 1.00 0.00 O ATOM 46 CB VAL A 3 -10.815 2.111 3.621 1.00 0.00 C ATOM 47 CG1 VAL A 3 -11.434 2.750 2.387 1.00 0.00 C ATOM 48 CG2 VAL A 3 -9.706 2.986 4.187 1.00 0.00 C ATOM 0 H VAL A 3 -12.158 3.927 4.679 1.00 0.00 H new ATOM 0 HA VAL A 3 -12.677 1.226 4.258 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.378 1.157 3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.658 2.929 1.642 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.189 2.082 1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.899 3.697 2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.954 3.162 3.418 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.124 3.939 4.511 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.245 2.484 5.038 1.00 0.00 H new ATOM 58 N ILE A 4 -11.594 -0.164 6.011 1.00 0.00 N ATOM 59 CA ILE A 4 -11.054 -0.979 7.093 1.00 0.00 C ATOM 60 C ILE A 4 -10.268 -2.167 6.548 1.00 0.00 C ATOM 61 O ILE A 4 -10.330 -3.267 7.094 1.00 0.00 O ATOM 62 CB ILE A 4 -12.171 -1.497 8.019 1.00 0.00 C ATOM 63 CG1 ILE A 4 -11.577 -2.020 9.327 1.00 0.00 C ATOM 64 CG2 ILE A 4 -12.974 -2.586 7.322 1.00 0.00 C ATOM 65 CD1 ILE A 4 -12.540 -1.966 10.493 1.00 0.00 C ATOM 0 H ILE A 4 -12.239 -0.657 5.393 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.385 -0.338 7.667 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.842 -0.671 8.252 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -11.252 -3.050 9.182 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.689 -1.437 9.572 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -13.759 -2.942 7.989 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.423 -2.182 6.415 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.315 -3.415 7.063 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.051 -2.353 11.387 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.846 -0.934 10.664 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -13.417 -2.572 10.269 1.00 0.00 H new ATOM 77 N GLY A 5 -9.529 -1.935 5.467 1.00 0.00 N ATOM 78 CA GLY A 5 -8.740 -2.995 4.868 1.00 0.00 C ATOM 79 C GLY A 5 -7.287 -2.603 4.683 1.00 0.00 C ATOM 80 O GLY A 5 -6.510 -3.338 4.072 1.00 0.00 O ATOM 0 H GLY A 5 -9.463 -1.033 4.996 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.796 -3.884 5.496 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.168 -3.260 3.901 1.00 0.00 H new ATOM 84 N THR A 6 -6.918 -1.440 5.211 1.00 0.00 N ATOM 85 CA THR A 6 -5.549 -0.951 5.100 1.00 0.00 C ATOM 86 C THR A 6 -4.567 -1.908 5.766 1.00 0.00 C ATOM 87 O THR A 6 -4.831 -2.428 6.849 1.00 0.00 O ATOM 88 CB THR A 6 -5.399 0.445 5.734 1.00 0.00 C ATOM 89 OG1 THR A 6 -5.867 0.421 7.086 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.176 1.486 4.942 1.00 0.00 C ATOM 0 H THR A 6 -7.548 -0.819 5.720 1.00 0.00 H new ATOM 0 HA THR A 6 -5.322 -0.885 4.036 1.00 0.00 H new ATOM 0 HB THR A 6 -4.343 0.715 5.720 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.767 1.311 7.483 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.055 2.463 5.409 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.798 1.523 3.920 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.233 1.219 4.929 1.00 0.00 H new ATOM 98 N TRP A 7 -3.434 -2.134 5.111 1.00 0.00 N ATOM 99 CA TRP A 7 -2.411 -3.028 5.640 1.00 0.00 C ATOM 100 C TRP A 7 -1.272 -2.238 6.277 1.00 0.00 C ATOM 101 O TRP A 7 -0.857 -1.202 5.756 1.00 0.00 O ATOM 102 CB TRP A 7 -1.866 -3.927 4.530 1.00 0.00 C ATOM 103 CG TRP A 7 -1.638 -3.204 3.238 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.593 -2.760 2.368 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.375 -2.842 2.669 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.999 -2.143 1.292 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.639 -2.180 1.453 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.953 -3.010 3.069 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.376 -1.689 0.638 1.00 0.00 C ATOM 110 CZ3 TRP A 7 1.960 -2.522 2.257 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.668 -1.868 1.053 1.00 0.00 C ATOM 0 H TRP A 7 -3.201 -1.711 4.213 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.871 -3.650 6.408 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.927 -4.371 4.860 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.564 -4.747 4.361 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.658 -2.876 2.505 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.491 -1.726 0.502 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.189 -3.512 3.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.152 -1.184 -0.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.990 -2.647 2.556 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.477 -1.498 0.441 1.00 0.00 H new ATOM 122 N ASP A 8 -0.773 -2.732 7.404 1.00 0.00 N ATOM 123 CA ASP A 8 0.319 -2.072 8.110 1.00 0.00 C ATOM 124 C ASP A 8 1.665 -2.665 7.708 1.00 0.00 C ATOM 125 O ASP A 8 1.819 -3.885 7.628 1.00 0.00 O ATOM 126 CB ASP A 8 0.125 -2.194 9.622 1.00 0.00 C ATOM 127 CG ASP A 8 -1.289 -1.857 10.053 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.145 -1.647 9.169 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.539 -1.801 11.276 1.00 0.00 O ATOM 0 H ASP A 8 -1.107 -3.587 7.849 1.00 0.00 H new ATOM 0 HA ASP A 8 0.311 -1.017 7.834 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.365 -3.210 9.935 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.825 -1.530 10.130 1.00 0.00 H new ATOM 134 N CYS A 9 2.637 -1.797 7.452 1.00 0.00 N ATOM 135 CA CYS A 9 3.970 -2.235 7.056 1.00 0.00 C ATOM 136 C CYS A 9 4.632 -3.039 8.171 1.00 0.00 C ATOM 137 O CYS A 9 4.092 -3.156 9.272 1.00 0.00 O ATOM 138 CB CYS A 9 4.840 -1.028 6.698 1.00 0.00 C ATOM 139 SG CYS A 9 6.201 -1.408 5.548 1.00 0.00 S ATOM 0 H CYS A 9 2.527 -0.785 7.512 1.00 0.00 H new ATOM 0 HA CYS A 9 3.870 -2.876 6.180 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.209 -0.257 6.255 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.258 -0.611 7.614 1.00 0.00 H new ATOM 144 N ASP A 10 5.804 -3.592 7.878 1.00 0.00 N ATOM 145 CA ASP A 10 6.541 -4.385 8.855 1.00 0.00 C ATOM 146 C ASP A 10 8.028 -4.048 8.817 1.00 0.00 C ATOM 147 O ASP A 10 8.852 -4.755 9.399 1.00 0.00 O ATOM 148 CB ASP A 10 6.337 -5.877 8.590 1.00 0.00 C ATOM 149 CG ASP A 10 5.040 -6.398 9.179 1.00 0.00 C ATOM 150 OD1 ASP A 10 4.863 -6.294 10.411 1.00 0.00 O ATOM 151 OD2 ASP A 10 4.201 -6.907 8.406 1.00 0.00 O ATOM 0 H ASP A 10 6.264 -3.506 6.972 1.00 0.00 H new ATOM 0 HA ASP A 10 6.157 -4.144 9.846 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.342 -6.056 7.515 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.174 -6.435 9.010 1.00 0.00 H new ATOM 156 N THR A 11 8.367 -2.963 8.128 1.00 0.00 N ATOM 157 CA THR A 11 9.755 -2.533 8.013 1.00 0.00 C ATOM 158 C THR A 11 9.900 -1.052 8.338 1.00 0.00 C ATOM 159 O THR A 11 10.892 -0.631 8.935 1.00 0.00 O ATOM 160 CB THR A 11 10.307 -2.793 6.598 1.00 0.00 C ATOM 161 OG1 THR A 11 11.334 -3.789 6.649 1.00 0.00 O ATOM 162 CG2 THR A 11 10.865 -1.514 5.991 1.00 0.00 C ATOM 0 H THR A 11 7.699 -2.366 7.641 1.00 0.00 H new ATOM 0 HA THR A 11 10.328 -3.118 8.733 1.00 0.00 H new ATOM 0 HB THR A 11 9.488 -3.147 5.972 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.679 -3.950 5.746 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.249 -1.723 4.992 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.074 -0.766 5.927 1.00 0.00 H new ATOM 0 HG23 THR A 11 11.672 -1.136 6.618 1.00 0.00 H new ATOM 170 N CYS A 12 8.906 -0.263 7.943 1.00 0.00 N ATOM 171 CA CYS A 12 8.922 1.173 8.193 1.00 0.00 C ATOM 172 C CYS A 12 7.778 1.577 9.117 1.00 0.00 C ATOM 173 O CYS A 12 7.708 2.719 9.576 1.00 0.00 O ATOM 174 CB CYS A 12 8.826 1.942 6.875 1.00 0.00 C ATOM 175 SG CYS A 12 7.119 2.316 6.357 1.00 0.00 S ATOM 0 H CYS A 12 8.078 -0.595 7.448 1.00 0.00 H new ATOM 0 HA CYS A 12 9.864 1.421 8.682 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.379 2.877 6.971 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.314 1.362 6.092 1.00 0.00 H new ATOM 180 N LEU A 13 6.881 0.636 9.387 1.00 0.00 N ATOM 181 CA LEU A 13 5.738 0.892 10.256 1.00 0.00 C ATOM 182 C LEU A 13 4.847 1.985 9.675 1.00 0.00 C ATOM 183 O LEU A 13 4.861 3.125 10.139 1.00 0.00 O ATOM 184 CB LEU A 13 6.216 1.296 11.652 1.00 0.00 C ATOM 185 CG LEU A 13 6.502 0.149 12.622 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.881 -0.436 12.365 1.00 0.00 C ATOM 187 CD2 LEU A 13 6.382 0.625 14.062 1.00 0.00 C ATOM 0 H LEU A 13 6.923 -0.313 9.016 1.00 0.00 H new ATOM 0 HA LEU A 13 5.155 -0.026 10.329 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.124 1.890 11.546 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.462 1.944 12.099 1.00 0.00 H new ATOM 0 HG LEU A 13 5.762 -0.634 12.457 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.067 -1.251 13.065 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.931 -0.816 11.344 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.636 0.338 12.501 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.589 -0.205 14.738 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.099 1.426 14.241 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.372 0.995 14.240 1.00 0.00 H new ATOM 199 N VAL A 14 4.069 1.628 8.658 1.00 0.00 N ATOM 200 CA VAL A 14 3.167 2.577 8.015 1.00 0.00 C ATOM 201 C VAL A 14 1.981 1.863 7.378 1.00 0.00 C ATOM 202 O VAL A 14 2.150 0.873 6.668 1.00 0.00 O ATOM 203 CB VAL A 14 3.897 3.401 6.936 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.899 4.201 6.111 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.930 4.318 7.574 1.00 0.00 C ATOM 0 H VAL A 14 4.045 0.689 8.261 1.00 0.00 H new ATOM 0 HA VAL A 14 2.806 3.249 8.794 1.00 0.00 H new ATOM 0 HB VAL A 14 4.418 2.714 6.268 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.431 4.777 5.354 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.201 3.520 5.624 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.349 4.880 6.763 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.436 4.892 6.798 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.434 5.000 8.265 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.661 3.720 8.117 1.00 0.00 H new ATOM 215 N GLN A 15 0.781 2.374 7.637 1.00 0.00 N ATOM 216 CA GLN A 15 -0.434 1.785 7.089 1.00 0.00 C ATOM 217 C GLN A 15 -0.689 2.283 5.670 1.00 0.00 C ATOM 218 O GLN A 15 -0.316 3.402 5.320 1.00 0.00 O ATOM 219 CB GLN A 15 -1.633 2.112 7.981 1.00 0.00 C ATOM 220 CG GLN A 15 -1.582 1.434 9.340 1.00 0.00 C ATOM 221 CD GLN A 15 -2.915 1.475 10.063 1.00 0.00 C ATOM 222 OE1 GLN A 15 -3.244 2.630 10.630 1.00 0.00 O flip ATOM 223 NE2 GLN A 15 -3.639 0.482 10.111 1.00 0.00 N flip ATOM 0 H GLN A 15 0.625 3.194 8.223 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.300 0.704 7.056 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.685 3.191 8.124 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.548 1.814 7.469 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.274 0.396 9.213 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.824 1.919 9.955 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.346 -0.385 9.661 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.533 0.526 10.601 1.00 0.00 H new ATOM 232 N ASN A 16 -1.327 1.446 4.860 1.00 0.00 N ATOM 233 CA ASN A 16 -1.631 1.802 3.478 1.00 0.00 C ATOM 234 C ASN A 16 -2.955 1.185 3.037 1.00 0.00 C ATOM 235 O ASN A 16 -3.413 0.196 3.607 1.00 0.00 O ATOM 236 CB ASN A 16 -0.507 1.340 2.550 1.00 0.00 C ATOM 237 CG ASN A 16 0.844 1.328 3.241 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.748 2.077 2.873 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.986 0.475 4.248 1.00 0.00 N ATOM 0 H ASN A 16 -1.644 0.516 5.136 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.717 2.887 3.420 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.732 0.340 2.181 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.462 1.998 1.682 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.872 0.422 4.751 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.209 -0.128 4.519 1.00 0.00 H new ATOM 246 N LYS A 17 -3.566 1.777 2.016 1.00 0.00 N ATOM 247 CA LYS A 17 -4.837 1.287 1.494 1.00 0.00 C ATOM 248 C LYS A 17 -4.650 -0.042 0.770 1.00 0.00 C ATOM 249 O LYS A 17 -3.622 -0.297 0.143 1.00 0.00 O ATOM 250 CB LYS A 17 -5.453 2.316 0.545 1.00 0.00 C ATOM 251 CG LYS A 17 -4.877 2.269 -0.860 1.00 0.00 C ATOM 252 CD LYS A 17 -5.717 3.077 -1.834 1.00 0.00 C ATOM 253 CE LYS A 17 -5.296 4.539 -1.853 1.00 0.00 C ATOM 254 NZ LYS A 17 -5.737 5.259 -0.627 1.00 0.00 N ATOM 0 H LYS A 17 -3.201 2.598 1.533 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.512 1.130 2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.529 2.151 0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.303 3.314 0.957 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.858 2.655 -0.850 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.822 1.234 -1.197 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.621 2.656 -2.835 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.769 3.004 -1.557 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.212 4.603 -1.942 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.717 5.027 -2.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.988 6.238 -0.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.566 4.779 -0.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.965 5.263 0.070 1.00 0.00 H new ATOM 268 N PRO A 18 -5.668 -0.911 0.855 1.00 0.00 N ATOM 269 CA PRO A 18 -5.641 -2.228 0.211 1.00 0.00 C ATOM 270 C PRO A 18 -5.721 -2.133 -1.309 1.00 0.00 C ATOM 271 O PRO A 18 -5.529 -3.124 -2.013 1.00 0.00 O ATOM 272 CB PRO A 18 -6.887 -2.922 0.769 1.00 0.00 C ATOM 273 CG PRO A 18 -7.806 -1.809 1.139 1.00 0.00 C ATOM 274 CD PRO A 18 -6.926 -0.675 1.584 1.00 0.00 C ATOM 0 HA PRO A 18 -4.712 -2.761 0.414 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.340 -3.579 0.027 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.643 -3.538 1.634 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.423 -1.514 0.290 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.485 -2.112 1.936 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.360 0.293 1.333 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.773 -0.685 2.663 1.00 0.00 H new ATOM 282 N GLU A 19 -6.003 -0.934 -1.807 1.00 0.00 N ATOM 283 CA GLU A 19 -6.108 -0.709 -3.245 1.00 0.00 C ATOM 284 C GLU A 19 -4.743 -0.385 -3.846 1.00 0.00 C ATOM 285 O GLU A 19 -4.597 -0.292 -5.064 1.00 0.00 O ATOM 286 CB GLU A 19 -7.090 0.427 -3.536 1.00 0.00 C ATOM 287 CG GLU A 19 -6.783 1.182 -4.818 1.00 0.00 C ATOM 288 CD GLU A 19 -7.905 2.117 -5.228 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.705 2.504 -4.351 1.00 0.00 O ATOM 290 OE2 GLU A 19 -7.982 2.461 -6.426 1.00 0.00 O ATOM 0 H GLU A 19 -6.163 -0.103 -1.237 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.479 -1.625 -3.704 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.098 0.018 -3.598 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.081 1.127 -2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.866 1.757 -4.686 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.599 0.468 -5.621 1.00 0.00 H new ATOM 297 N ALA A 20 -3.749 -0.214 -2.982 1.00 0.00 N ATOM 298 CA ALA A 20 -2.396 0.099 -3.427 1.00 0.00 C ATOM 299 C ALA A 20 -1.604 -1.173 -3.713 1.00 0.00 C ATOM 300 O ALA A 20 -2.064 -2.278 -3.427 1.00 0.00 O ATOM 301 CB ALA A 20 -1.681 0.946 -2.386 1.00 0.00 C ATOM 0 H ALA A 20 -3.854 -0.287 -1.970 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.467 0.667 -4.354 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.672 1.172 -2.731 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.229 1.876 -2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.628 0.398 -1.445 1.00 0.00 H new ATOM 307 N ILE A 21 -0.414 -1.008 -4.279 1.00 0.00 N ATOM 308 CA ILE A 21 0.441 -2.143 -4.603 1.00 0.00 C ATOM 309 C ILE A 21 1.689 -2.160 -3.725 1.00 0.00 C ATOM 310 O ILE A 21 2.332 -3.196 -3.561 1.00 0.00 O ATOM 311 CB ILE A 21 0.868 -2.122 -6.082 1.00 0.00 C ATOM 312 CG1 ILE A 21 -0.363 -2.131 -6.991 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.769 -3.308 -6.391 1.00 0.00 C ATOM 314 CD1 ILE A 21 -1.318 -3.268 -6.704 1.00 0.00 C ATOM 0 H ILE A 21 -0.020 -0.099 -4.523 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.145 -3.043 -4.415 1.00 0.00 H new ATOM 0 HB ILE A 21 1.429 -1.206 -6.269 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.893 -1.185 -6.880 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.037 -2.194 -8.029 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.062 -3.279 -7.440 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.659 -3.261 -5.764 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.232 -4.235 -6.190 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.167 -3.211 -7.386 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.804 -4.219 -6.843 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.673 -3.194 -5.676 1.00 0.00 H new ATOM 326 N LYS A 22 2.024 -1.004 -3.162 1.00 0.00 N ATOM 327 CA LYS A 22 3.193 -0.885 -2.298 1.00 0.00 C ATOM 328 C LYS A 22 2.949 0.136 -1.191 1.00 0.00 C ATOM 329 O LYS A 22 1.886 0.754 -1.126 1.00 0.00 O ATOM 330 CB LYS A 22 4.420 -0.479 -3.118 1.00 0.00 C ATOM 331 CG LYS A 22 4.199 0.758 -3.972 1.00 0.00 C ATOM 332 CD LYS A 22 5.319 0.945 -4.981 1.00 0.00 C ATOM 333 CE LYS A 22 5.148 2.235 -5.770 1.00 0.00 C ATOM 334 NZ LYS A 22 5.334 3.438 -4.914 1.00 0.00 N ATOM 0 H LYS A 22 1.503 -0.136 -3.288 1.00 0.00 H new ATOM 0 HA LYS A 22 3.375 -1.857 -1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.255 -0.299 -2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.706 -1.309 -3.763 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.246 0.675 -4.495 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.135 1.637 -3.331 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.278 0.958 -4.463 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.338 0.098 -5.666 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.867 2.258 -6.589 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.154 2.258 -6.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.429 4.281 -5.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.510 3.550 -4.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.193 3.325 -4.338 1.00 0.00 H new ATOM 348 N CYS A 23 3.939 0.308 -0.323 1.00 0.00 N ATOM 349 CA CYS A 23 3.834 1.254 0.782 1.00 0.00 C ATOM 350 C CYS A 23 3.852 2.691 0.271 1.00 0.00 C ATOM 351 O CYS A 23 4.330 2.964 -0.831 1.00 0.00 O ATOM 352 CB CYS A 23 4.976 1.040 1.776 1.00 0.00 C ATOM 353 SG CYS A 23 4.568 1.503 3.490 1.00 0.00 S ATOM 0 H CYS A 23 4.825 -0.196 -0.363 1.00 0.00 H new ATOM 0 HA CYS A 23 2.885 1.079 1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.270 -0.009 1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.840 1.619 1.450 1.00 0.00 H new ATOM 358 N VAL A 24 3.330 3.609 1.078 1.00 0.00 N ATOM 359 CA VAL A 24 3.287 5.019 0.709 1.00 0.00 C ATOM 360 C VAL A 24 4.277 5.833 1.534 1.00 0.00 C ATOM 361 O VAL A 24 4.174 7.056 1.616 1.00 0.00 O ATOM 362 CB VAL A 24 1.875 5.605 0.896 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.465 5.554 2.360 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.817 7.031 0.367 1.00 0.00 C ATOM 0 H VAL A 24 2.930 3.401 1.993 1.00 0.00 H new ATOM 0 HA VAL A 24 3.561 5.079 -0.344 1.00 0.00 H new ATOM 0 HB VAL A 24 1.170 5.000 0.325 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.465 5.972 2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.466 4.519 2.702 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.170 6.134 2.956 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.812 7.430 0.507 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.532 7.650 0.909 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.065 7.036 -0.694 1.00 0.00 H new ATOM 374 N ALA A 25 5.237 5.144 2.143 1.00 0.00 N ATOM 375 CA ALA A 25 6.249 5.804 2.959 1.00 0.00 C ATOM 376 C ALA A 25 7.639 5.255 2.659 1.00 0.00 C ATOM 377 O ALA A 25 8.611 6.007 2.580 1.00 0.00 O ATOM 378 CB ALA A 25 5.922 5.642 4.436 1.00 0.00 C ATOM 0 H ALA A 25 5.335 4.130 2.087 1.00 0.00 H new ATOM 0 HA ALA A 25 6.246 6.866 2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.685 6.139 5.034 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.950 6.088 4.644 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.896 4.582 4.689 1.00 0.00 H new ATOM 384 N CYS A 26 7.729 3.939 2.495 1.00 0.00 N ATOM 385 CA CYS A 26 9.001 3.288 2.206 1.00 0.00 C ATOM 386 C CYS A 26 8.987 2.662 0.814 1.00 0.00 C ATOM 387 O CYS A 26 10.028 2.269 0.290 1.00 0.00 O ATOM 388 CB CYS A 26 9.300 2.216 3.256 1.00 0.00 C ATOM 389 SG CYS A 26 8.371 0.667 3.023 1.00 0.00 S ATOM 0 H CYS A 26 6.935 3.302 2.558 1.00 0.00 H new ATOM 0 HA CYS A 26 9.784 4.046 2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.367 1.993 3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.074 2.617 4.244 1.00 0.00 H new ATOM 394 N GLU A 27 7.800 2.574 0.222 1.00 0.00 N ATOM 395 CA GLU A 27 7.651 1.995 -1.108 1.00 0.00 C ATOM 396 C GLU A 27 7.953 0.500 -1.088 1.00 0.00 C ATOM 397 O GLU A 27 8.714 -0.003 -1.915 1.00 0.00 O ATOM 398 CB GLU A 27 8.576 2.701 -2.102 1.00 0.00 C ATOM 399 CG GLU A 27 8.665 4.203 -1.890 1.00 0.00 C ATOM 400 CD GLU A 27 7.320 4.828 -1.574 1.00 0.00 C ATOM 401 OE1 GLU A 27 6.910 4.790 -0.395 1.00 0.00 O ATOM 402 OE2 GLU A 27 6.678 5.357 -2.505 1.00 0.00 O ATOM 0 H GLU A 27 6.928 2.896 0.642 1.00 0.00 H new ATOM 0 HA GLU A 27 6.617 2.134 -1.423 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.575 2.272 -2.024 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.224 2.506 -3.115 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.358 4.411 -1.075 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.077 4.669 -2.785 1.00 0.00 H new ATOM 409 N THR A 28 7.352 -0.207 -0.136 1.00 0.00 N ATOM 410 CA THR A 28 7.557 -1.643 -0.006 1.00 0.00 C ATOM 411 C THR A 28 6.537 -2.421 -0.829 1.00 0.00 C ATOM 412 O THR A 28 5.380 -2.025 -0.963 1.00 0.00 O ATOM 413 CB THR A 28 7.463 -2.094 1.464 1.00 0.00 C ATOM 414 OG1 THR A 28 8.774 -2.325 1.991 1.00 0.00 O ATOM 415 CG2 THR A 28 6.629 -3.360 1.591 1.00 0.00 C ATOM 0 H THR A 28 6.719 0.193 0.557 1.00 0.00 H new ATOM 0 HA THR A 28 8.559 -1.853 -0.380 1.00 0.00 H new ATOM 0 HB THR A 28 6.978 -1.301 2.033 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.076 -1.529 2.477 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.578 -3.658 2.638 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.622 -3.172 1.217 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.089 -4.158 1.008 1.00 0.00 H new ATOM 423 N PRO A 29 6.975 -3.557 -1.395 1.00 0.00 N ATOM 424 CA PRO A 29 6.114 -4.415 -2.215 1.00 0.00 C ATOM 425 C PRO A 29 5.046 -5.124 -1.389 1.00 0.00 C ATOM 426 O PRO A 29 5.354 -5.978 -0.558 1.00 0.00 O ATOM 427 CB PRO A 29 7.092 -5.432 -2.810 1.00 0.00 C ATOM 428 CG PRO A 29 8.226 -5.477 -1.845 1.00 0.00 C ATOM 429 CD PRO A 29 8.342 -4.089 -1.277 1.00 0.00 C ATOM 0 HA PRO A 29 5.563 -3.844 -2.962 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.626 -6.411 -2.920 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.427 -5.126 -3.801 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.039 -6.207 -1.057 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.150 -5.774 -2.342 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.679 -4.106 -0.240 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.058 -3.485 -1.835 1.00 0.00 H new ATOM 437 N LYS A 30 3.788 -4.762 -1.623 1.00 0.00 N ATOM 438 CA LYS A 30 2.673 -5.364 -0.903 1.00 0.00 C ATOM 439 C LYS A 30 2.686 -6.882 -1.049 1.00 0.00 C ATOM 440 O LYS A 30 3.022 -7.426 -2.102 1.00 0.00 O ATOM 441 CB LYS A 30 1.345 -4.804 -1.416 1.00 0.00 C ATOM 442 CG LYS A 30 0.128 -5.533 -0.876 1.00 0.00 C ATOM 443 CD LYS A 30 -1.034 -5.479 -1.854 1.00 0.00 C ATOM 444 CE LYS A 30 -2.027 -4.388 -1.483 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.233 -4.416 -2.355 1.00 0.00 N ATOM 0 H LYS A 30 3.516 -4.055 -2.306 1.00 0.00 H new ATOM 0 HA LYS A 30 2.781 -5.117 0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.276 -3.750 -1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.335 -4.855 -2.505 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.386 -6.572 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.173 -5.088 0.073 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.655 -5.300 -2.860 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.541 -6.444 -1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.328 -4.510 -0.443 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.544 -3.414 -1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.064 -4.115 -1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.095 -3.771 -3.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.383 -5.382 -2.709 1.00 0.00 H new ATOM 459 N PRO A 31 2.313 -7.586 0.030 1.00 0.00 N ATOM 460 CA PRO A 31 2.271 -9.051 0.046 1.00 0.00 C ATOM 461 C PRO A 31 1.151 -9.608 -0.827 1.00 0.00 C ATOM 462 O PRO A 31 1.285 -9.609 -2.049 1.00 0.00 O ATOM 463 CB PRO A 31 2.017 -9.383 1.518 1.00 0.00 C ATOM 464 CG PRO A 31 1.333 -8.179 2.066 1.00 0.00 C ATOM 465 CD PRO A 31 1.901 -7.004 1.319 1.00 0.00 C ATOM 0 HA PRO A 31 3.186 -9.489 -0.352 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.396 -10.273 1.622 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.950 -9.583 2.045 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.254 -8.246 1.926 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.510 -8.083 3.137 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.160 -6.216 1.186 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.745 -6.561 1.848 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.567 0.772 4.603 1.00 0.00 ZN