USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=8 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+ -117:sc= 0.0825 (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 -137:sc= -0.467 (180deg=-2.29!) USER MOD Single : A 6 THR OG1 : rot 35:sc= 0.0355 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -3.66! C(o=-3.7!,f=-5.8!) USER MOD Single : A 17 LYS NZ :NH3+ 156:sc= -0.0751 (180deg=-0.41) USER MOD Single : A 22 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0442) USER MOD Single : A 28 THR OG1 : rot 92:sc= 1.13 USER MOD Single : A 30 LYS NZ :NH3+ -132:sc= 2.35 (180deg=-0.806) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -12.184 8.316 8.763 1.00 0.00 N ATOM 2 CA GLY A 0 -11.975 7.049 8.085 1.00 0.00 C ATOM 3 C GLY A 0 -13.193 6.603 7.301 1.00 0.00 C ATOM 4 O GLY A 0 -14.243 7.245 7.352 1.00 0.00 O ATOM 0 H1 GLY A 0 -11.524 9.025 8.385 1.00 0.00 H new ATOM 0 H2 GLY A 0 -13.161 8.636 8.608 1.00 0.00 H new ATOM 0 H3 GLY A 0 -12.017 8.196 9.782 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -11.124 7.138 7.409 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -11.720 6.285 8.820 1.00 0.00 H new ATOM 8 N HIS A 1 -13.055 5.500 6.572 1.00 0.00 N ATOM 9 CA HIS A 1 -14.154 4.969 5.773 1.00 0.00 C ATOM 10 C HIS A 1 -14.750 3.725 6.427 1.00 0.00 C ATOM 11 O HIS A 1 -14.325 3.317 7.507 1.00 0.00 O ATOM 12 CB HIS A 1 -13.671 4.635 4.362 1.00 0.00 C ATOM 13 CG HIS A 1 -13.366 5.844 3.532 1.00 0.00 C ATOM 14 ND1 HIS A 1 -12.101 6.142 3.073 1.00 0.00 N ATOM 15 CD2 HIS A 1 -14.172 6.832 3.077 1.00 0.00 C ATOM 16 CE1 HIS A 1 -12.141 7.263 2.372 1.00 0.00 C ATOM 17 NE2 HIS A 1 -13.387 7.700 2.359 1.00 0.00 N ATOM 0 H HIS A 1 -12.193 4.957 6.518 1.00 0.00 H new ATOM 0 HA HIS A 1 -14.929 5.733 5.713 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -12.776 4.016 4.430 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -14.433 4.040 3.857 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -15.235 6.921 3.247 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.299 7.739 1.892 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -13.713 8.546 1.891 1.00 0.00 H new ATOM 25 N MET A 2 -15.735 3.129 5.765 1.00 0.00 N ATOM 26 CA MET A 2 -16.388 1.933 6.282 1.00 0.00 C ATOM 27 C MET A 2 -15.525 0.697 6.047 1.00 0.00 C ATOM 28 O MET A 2 -15.945 -0.427 6.319 1.00 0.00 O ATOM 29 CB MET A 2 -17.756 1.746 5.621 1.00 0.00 C ATOM 30 CG MET A 2 -18.546 0.574 6.181 1.00 0.00 C ATOM 31 SD MET A 2 -18.517 0.514 7.982 1.00 0.00 S ATOM 32 CE MET A 2 -18.011 -1.183 8.256 1.00 0.00 C ATOM 0 H MET A 2 -16.099 3.455 4.869 1.00 0.00 H new ATOM 0 HA MET A 2 -16.525 2.060 7.356 1.00 0.00 H new ATOM 0 HB2 MET A 2 -18.338 2.659 5.745 1.00 0.00 H new ATOM 0 HB3 MET A 2 -17.616 1.601 4.550 1.00 0.00 H new ATOM 0 HG2 MET A 2 -19.579 0.641 5.840 1.00 0.00 H new ATOM 0 HG3 MET A 2 -18.139 -0.356 5.784 1.00 0.00 H new ATOM 0 HE1 MET A 2 -18.609 -1.616 9.058 1.00 0.00 H new ATOM 0 HE2 MET A 2 -18.159 -1.759 7.342 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.957 -1.208 8.534 1.00 0.00 H new ATOM 42 N VAL A 3 -14.315 0.914 5.539 1.00 0.00 N ATOM 43 CA VAL A 3 -13.393 -0.182 5.270 1.00 0.00 C ATOM 44 C VAL A 3 -12.044 0.058 5.938 1.00 0.00 C ATOM 45 O VAL A 3 -11.458 1.134 5.810 1.00 0.00 O ATOM 46 CB VAL A 3 -13.176 -0.373 3.756 1.00 0.00 C ATOM 47 CG1 VAL A 3 -12.385 0.791 3.179 1.00 0.00 C ATOM 48 CG2 VAL A 3 -12.474 -1.695 3.482 1.00 0.00 C ATOM 0 H VAL A 3 -13.952 1.838 5.306 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.844 -1.084 5.683 1.00 0.00 H new ATOM 0 HB VAL A 3 -14.150 -0.397 3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.242 0.639 2.109 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.932 1.719 3.343 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.414 0.850 3.670 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -12.329 -1.814 2.408 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.506 -1.703 3.982 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.084 -2.516 3.859 1.00 0.00 H new ATOM 58 N ILE A 4 -11.555 -0.951 6.651 1.00 0.00 N ATOM 59 CA ILE A 4 -10.274 -0.850 7.339 1.00 0.00 C ATOM 60 C ILE A 4 -9.322 -1.955 6.893 1.00 0.00 C ATOM 61 O ILE A 4 -8.532 -2.466 7.685 1.00 0.00 O ATOM 62 CB ILE A 4 -10.448 -0.925 8.867 1.00 0.00 C ATOM 63 CG1 ILE A 4 -11.280 -2.151 9.248 1.00 0.00 C ATOM 64 CG2 ILE A 4 -11.101 0.347 9.388 1.00 0.00 C ATOM 65 CD1 ILE A 4 -11.284 -2.441 10.734 1.00 0.00 C ATOM 0 H ILE A 4 -12.027 -1.848 6.767 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.851 0.120 7.077 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.464 -1.020 9.326 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.306 -2.002 8.912 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.894 -3.021 8.717 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.218 0.279 10.470 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.474 1.204 9.143 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.080 0.470 8.925 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -11.893 -3.323 10.931 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.264 -2.622 11.072 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -11.698 -1.587 11.270 1.00 0.00 H new ATOM 77 N GLY A 5 -9.402 -2.318 5.616 1.00 0.00 N ATOM 78 CA GLY A 5 -8.541 -3.359 5.085 1.00 0.00 C ATOM 79 C GLY A 5 -7.094 -2.919 4.986 1.00 0.00 C ATOM 80 O GLY A 5 -6.201 -3.739 4.765 1.00 0.00 O ATOM 0 H GLY A 5 -10.048 -1.910 4.940 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.607 -4.241 5.722 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.897 -3.652 4.097 1.00 0.00 H new ATOM 84 N THR A 6 -6.859 -1.621 5.147 1.00 0.00 N ATOM 85 CA THR A 6 -5.510 -1.073 5.071 1.00 0.00 C ATOM 86 C THR A 6 -4.503 -1.997 5.742 1.00 0.00 C ATOM 87 O THR A 6 -4.742 -2.497 6.842 1.00 0.00 O ATOM 88 CB THR A 6 -5.432 0.318 5.728 1.00 0.00 C ATOM 89 OG1 THR A 6 -5.932 0.255 7.068 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.229 1.339 4.931 1.00 0.00 C ATOM 0 H THR A 6 -7.585 -0.929 5.331 1.00 0.00 H new ATOM 0 HA THR A 6 -5.265 -0.981 4.013 1.00 0.00 H new ATOM 0 HB THR A 6 -4.388 0.630 5.745 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.704 -0.613 7.462 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.159 2.313 5.415 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.827 1.406 3.920 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.274 1.031 4.886 1.00 0.00 H new ATOM 98 N TRP A 7 -3.376 -2.221 5.076 1.00 0.00 N ATOM 99 CA TRP A 7 -2.330 -3.087 5.610 1.00 0.00 C ATOM 100 C TRP A 7 -1.230 -2.265 6.274 1.00 0.00 C ATOM 101 O TRP A 7 -0.807 -1.237 5.746 1.00 0.00 O ATOM 102 CB TRP A 7 -1.738 -3.952 4.497 1.00 0.00 C ATOM 103 CG TRP A 7 -1.522 -3.205 3.216 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.479 -2.808 2.327 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.267 -2.768 2.680 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.896 -2.150 1.271 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.540 -2.112 1.464 1.00 0.00 C ATOM 108 CE3 TRP A 7 1.059 -2.865 3.110 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.465 -1.558 0.675 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.055 -2.316 2.326 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.753 -1.668 1.120 1.00 0.00 C ATOM 0 H TRP A 7 -3.163 -1.815 4.165 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.778 -3.735 6.363 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.787 -4.364 4.834 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.402 -4.796 4.310 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.539 -2.985 2.438 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.392 -1.754 0.473 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.301 -3.360 4.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.235 -1.059 -0.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.084 -2.387 2.647 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.554 -1.247 0.531 1.00 0.00 H new ATOM 122 N ASP A 8 -0.771 -2.727 7.431 1.00 0.00 N ATOM 123 CA ASP A 8 0.282 -2.034 8.166 1.00 0.00 C ATOM 124 C ASP A 8 1.651 -2.622 7.838 1.00 0.00 C ATOM 125 O ASP A 8 1.850 -3.836 7.907 1.00 0.00 O ATOM 126 CB ASP A 8 0.024 -2.120 9.672 1.00 0.00 C ATOM 127 CG ASP A 8 -1.433 -1.897 10.022 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.297 -2.570 9.423 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.711 -1.050 10.896 1.00 0.00 O ATOM 0 H ASP A 8 -1.110 -3.577 7.881 1.00 0.00 H new ATOM 0 HA ASP A 8 0.274 -0.987 7.863 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.337 -3.099 10.036 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.636 -1.378 10.186 1.00 0.00 H new ATOM 134 N CYS A 9 2.592 -1.755 7.479 1.00 0.00 N ATOM 135 CA CYS A 9 3.941 -2.188 7.138 1.00 0.00 C ATOM 136 C CYS A 9 4.586 -2.929 8.305 1.00 0.00 C ATOM 137 O CYS A 9 4.058 -2.935 9.418 1.00 0.00 O ATOM 138 CB CYS A 9 4.801 -0.984 6.746 1.00 0.00 C ATOM 139 SG CYS A 9 6.200 -1.395 5.653 1.00 0.00 S ATOM 0 H CYS A 9 2.444 -0.748 7.417 1.00 0.00 H new ATOM 0 HA CYS A 9 3.874 -2.870 6.291 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.170 -0.246 6.250 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.187 -0.516 7.652 1.00 0.00 H new ATOM 144 N ASP A 10 5.730 -3.551 8.044 1.00 0.00 N ATOM 145 CA ASP A 10 6.449 -4.294 9.072 1.00 0.00 C ATOM 146 C ASP A 10 7.934 -3.948 9.056 1.00 0.00 C ATOM 147 O ASP A 10 8.744 -4.602 9.715 1.00 0.00 O ATOM 148 CB ASP A 10 6.261 -5.799 8.870 1.00 0.00 C ATOM 149 CG ASP A 10 6.560 -6.594 10.126 1.00 0.00 C ATOM 150 OD1 ASP A 10 5.859 -6.389 11.139 1.00 0.00 O ATOM 151 OD2 ASP A 10 7.494 -7.421 10.095 1.00 0.00 O ATOM 0 H ASP A 10 6.180 -3.555 7.129 1.00 0.00 H new ATOM 0 HA ASP A 10 6.040 -4.011 10.042 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.236 -5.995 8.555 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.913 -6.139 8.065 1.00 0.00 H new ATOM 156 N THR A 11 8.287 -2.914 8.297 1.00 0.00 N ATOM 157 CA THR A 11 9.675 -2.482 8.193 1.00 0.00 C ATOM 158 C THR A 11 9.813 -0.996 8.505 1.00 0.00 C ATOM 159 O THR A 11 10.722 -0.585 9.228 1.00 0.00 O ATOM 160 CB THR A 11 10.244 -2.754 6.787 1.00 0.00 C ATOM 161 OG1 THR A 11 10.512 -4.151 6.630 1.00 0.00 O ATOM 162 CG2 THR A 11 11.519 -1.957 6.556 1.00 0.00 C ATOM 0 H THR A 11 7.631 -2.361 7.746 1.00 0.00 H new ATOM 0 HA THR A 11 10.241 -3.059 8.924 1.00 0.00 H new ATOM 0 HB THR A 11 9.502 -2.442 6.051 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.872 -4.316 5.734 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.902 -2.165 5.557 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.304 -0.892 6.648 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.265 -2.242 7.298 1.00 0.00 H new ATOM 170 N CYS A 12 8.905 -0.194 7.960 1.00 0.00 N ATOM 171 CA CYS A 12 8.926 1.247 8.179 1.00 0.00 C ATOM 172 C CYS A 12 7.782 1.672 9.097 1.00 0.00 C ATOM 173 O CYS A 12 7.721 2.820 9.540 1.00 0.00 O ATOM 174 CB CYS A 12 8.828 1.989 6.846 1.00 0.00 C ATOM 175 SG CYS A 12 7.121 2.355 6.321 1.00 0.00 S ATOM 0 H CYS A 12 8.144 -0.518 7.363 1.00 0.00 H new ATOM 0 HA CYS A 12 9.870 1.504 8.659 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.382 2.925 6.922 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.314 1.393 6.074 1.00 0.00 H new ATOM 180 N LEU A 13 6.877 0.740 9.376 1.00 0.00 N ATOM 181 CA LEU A 13 5.735 1.018 10.240 1.00 0.00 C ATOM 182 C LEU A 13 4.843 2.096 9.635 1.00 0.00 C ATOM 183 O LEU A 13 4.897 3.260 10.034 1.00 0.00 O ATOM 184 CB LEU A 13 6.214 1.455 11.626 1.00 0.00 C ATOM 185 CG LEU A 13 6.462 0.334 12.635 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.741 -0.416 12.295 1.00 0.00 C ATOM 187 CD2 LEU A 13 6.530 0.893 14.048 1.00 0.00 C ATOM 0 H LEU A 13 6.912 -0.214 9.017 1.00 0.00 H new ATOM 0 HA LEU A 13 5.152 0.102 10.335 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.138 2.021 11.507 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.474 2.137 12.046 1.00 0.00 H new ATOM 0 HG LEU A 13 5.629 -0.367 12.583 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.902 -1.210 13.024 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.655 -0.850 11.299 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.585 0.274 12.318 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.707 0.080 14.753 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.344 1.615 14.115 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.588 1.385 14.291 1.00 0.00 H new ATOM 199 N VAL A 14 4.019 1.702 8.668 1.00 0.00 N ATOM 200 CA VAL A 14 3.112 2.633 8.009 1.00 0.00 C ATOM 201 C VAL A 14 1.924 1.902 7.395 1.00 0.00 C ATOM 202 O VAL A 14 2.089 0.882 6.726 1.00 0.00 O ATOM 203 CB VAL A 14 3.833 3.435 6.909 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.831 4.222 6.078 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.875 4.359 7.519 1.00 0.00 C ATOM 0 H VAL A 14 3.962 0.743 8.324 1.00 0.00 H new ATOM 0 HA VAL A 14 2.754 3.321 8.774 1.00 0.00 H new ATOM 0 HB VAL A 14 4.345 2.734 6.249 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.359 4.782 5.306 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.127 3.534 5.610 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.288 4.914 6.722 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.374 4.917 6.727 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.389 5.055 8.203 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.610 3.768 8.065 1.00 0.00 H new ATOM 215 N GLN A 15 0.726 2.429 7.628 1.00 0.00 N ATOM 216 CA GLN A 15 -0.491 1.826 7.097 1.00 0.00 C ATOM 217 C GLN A 15 -0.759 2.303 5.674 1.00 0.00 C ATOM 218 O GLN A 15 -0.451 3.441 5.322 1.00 0.00 O ATOM 219 CB GLN A 15 -1.684 2.160 7.993 1.00 0.00 C ATOM 220 CG GLN A 15 -1.761 1.305 9.248 1.00 0.00 C ATOM 221 CD GLN A 15 -2.485 2.001 10.385 1.00 0.00 C ATOM 222 OE1 GLN A 15 -1.904 2.263 11.438 1.00 0.00 O ATOM 223 NE2 GLN A 15 -3.761 2.302 10.175 1.00 0.00 N ATOM 0 H GLN A 15 0.572 3.272 8.181 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.352 0.745 7.078 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.628 3.210 8.281 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.603 2.035 7.421 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.271 0.370 9.016 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.752 1.046 9.569 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.201 2.065 9.286 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.301 2.770 10.903 1.00 0.00 H new ATOM 232 N ASN A 16 -1.334 1.425 4.859 1.00 0.00 N ATOM 233 CA ASN A 16 -1.643 1.758 3.472 1.00 0.00 C ATOM 234 C ASN A 16 -2.945 1.094 3.031 1.00 0.00 C ATOM 235 O ASN A 16 -3.342 0.060 3.570 1.00 0.00 O ATOM 236 CB ASN A 16 -0.499 1.322 2.554 1.00 0.00 C ATOM 237 CG ASN A 16 0.847 1.361 3.250 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.729 2.134 2.877 1.00 0.00 O ATOM 239 ND2 ASN A 16 1.011 0.524 4.269 1.00 0.00 N ATOM 0 H ASN A 16 -1.595 0.478 5.134 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.764 2.839 3.402 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.690 0.311 2.195 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.471 1.971 1.679 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.896 0.505 4.776 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.252 -0.100 4.544 1.00 0.00 H new ATOM 246 N LYS A 17 -3.606 1.697 2.048 1.00 0.00 N ATOM 247 CA LYS A 17 -4.862 1.166 1.532 1.00 0.00 C ATOM 248 C LYS A 17 -4.632 -0.143 0.783 1.00 0.00 C ATOM 249 O LYS A 17 -3.598 -0.348 0.146 1.00 0.00 O ATOM 250 CB LYS A 17 -5.529 2.185 0.607 1.00 0.00 C ATOM 251 CG LYS A 17 -4.905 2.250 -0.776 1.00 0.00 C ATOM 252 CD LYS A 17 -5.824 2.944 -1.769 1.00 0.00 C ATOM 253 CE LYS A 17 -5.613 4.450 -1.766 1.00 0.00 C ATOM 254 NZ LYS A 17 -4.277 4.823 -2.307 1.00 0.00 N ATOM 0 H LYS A 17 -3.292 2.554 1.593 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.520 0.969 2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.586 1.937 0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.475 3.171 1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.956 2.783 -0.723 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.685 1.241 -1.125 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.642 2.552 -2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.862 2.721 -1.523 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.392 4.927 -2.361 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.712 4.829 -0.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.308 5.798 -2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.565 4.756 -1.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.023 4.176 -3.080 1.00 0.00 H new ATOM 268 N PRO A 18 -5.618 -1.050 0.856 1.00 0.00 N ATOM 269 CA PRO A 18 -5.546 -2.352 0.189 1.00 0.00 C ATOM 270 C PRO A 18 -5.637 -2.233 -1.329 1.00 0.00 C ATOM 271 O PRO A 18 -5.404 -3.201 -2.051 1.00 0.00 O ATOM 272 CB PRO A 18 -6.762 -3.101 0.740 1.00 0.00 C ATOM 273 CG PRO A 18 -7.720 -2.029 1.135 1.00 0.00 C ATOM 274 CD PRO A 18 -6.878 -0.872 1.597 1.00 0.00 C ATOM 0 HA PRO A 18 -4.597 -2.854 0.378 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.194 -3.761 -0.012 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.491 -3.723 1.593 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.352 -1.741 0.295 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.383 -2.371 1.930 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.348 0.084 1.367 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.717 -0.897 2.675 1.00 0.00 H new ATOM 282 N GLU A 19 -5.978 -1.038 -1.804 1.00 0.00 N ATOM 283 CA GLU A 19 -6.100 -0.794 -3.235 1.00 0.00 C ATOM 284 C GLU A 19 -4.753 -0.406 -3.838 1.00 0.00 C ATOM 285 O GLU A 19 -4.618 -0.283 -5.055 1.00 0.00 O ATOM 286 CB GLU A 19 -7.127 0.310 -3.502 1.00 0.00 C ATOM 287 CG GLU A 19 -6.850 1.107 -4.765 1.00 0.00 C ATOM 288 CD GLU A 19 -7.964 2.082 -5.095 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.396 2.818 -4.183 1.00 0.00 O ATOM 290 OE2 GLU A 19 -8.403 2.109 -6.263 1.00 0.00 O ATOM 0 H GLU A 19 -6.174 -0.226 -1.219 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.438 -1.717 -3.707 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.118 -0.138 -3.575 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.146 0.990 -2.650 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.915 1.655 -4.647 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.713 0.421 -5.601 1.00 0.00 H new ATOM 297 N ALA A 20 -3.759 -0.214 -2.976 1.00 0.00 N ATOM 298 CA ALA A 20 -2.423 0.158 -3.423 1.00 0.00 C ATOM 299 C ALA A 20 -1.608 -1.073 -3.805 1.00 0.00 C ATOM 300 O ALA A 20 -2.062 -2.206 -3.636 1.00 0.00 O ATOM 301 CB ALA A 20 -1.707 0.952 -2.340 1.00 0.00 C ATOM 0 H ALA A 20 -3.854 -0.310 -1.965 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.525 0.783 -4.310 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.710 1.224 -2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.273 1.857 -2.118 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.625 0.345 -1.438 1.00 0.00 H new ATOM 307 N ILE A 21 -0.406 -0.845 -4.321 1.00 0.00 N ATOM 308 CA ILE A 21 0.471 -1.936 -4.727 1.00 0.00 C ATOM 309 C ILE A 21 1.742 -1.961 -3.886 1.00 0.00 C ATOM 310 O ILE A 21 2.473 -2.954 -3.872 1.00 0.00 O ATOM 311 CB ILE A 21 0.855 -1.828 -6.214 1.00 0.00 C ATOM 312 CG1 ILE A 21 2.097 -0.951 -6.380 1.00 0.00 C ATOM 313 CG2 ILE A 21 -0.307 -1.267 -7.020 1.00 0.00 C ATOM 314 CD1 ILE A 21 2.460 -0.684 -7.824 1.00 0.00 C ATOM 0 H ILE A 21 -0.016 0.086 -4.468 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.084 -2.861 -4.571 1.00 0.00 H new ATOM 0 HB ILE A 21 1.085 -2.825 -6.589 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.931 -0.000 -5.874 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.940 -1.432 -5.885 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.021 -1.196 -8.069 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.169 -1.926 -6.922 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.564 -0.276 -6.646 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.350 -0.056 -7.865 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.659 -1.629 -8.330 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.633 -0.174 -8.319 1.00 0.00 H new ATOM 326 N LYS A 22 2.003 -0.864 -3.183 1.00 0.00 N ATOM 327 CA LYS A 22 3.185 -0.760 -2.337 1.00 0.00 C ATOM 328 C LYS A 22 2.964 0.252 -1.216 1.00 0.00 C ATOM 329 O LYS A 22 1.922 0.907 -1.153 1.00 0.00 O ATOM 330 CB LYS A 22 4.402 -0.353 -3.171 1.00 0.00 C ATOM 331 CG LYS A 22 4.161 0.868 -4.042 1.00 0.00 C ATOM 332 CD LYS A 22 5.264 1.044 -5.072 1.00 0.00 C ATOM 333 CE LYS A 22 5.116 2.356 -5.829 1.00 0.00 C ATOM 334 NZ LYS A 22 5.496 3.526 -4.991 1.00 0.00 N ATOM 0 H LYS A 22 1.411 -0.034 -3.183 1.00 0.00 H new ATOM 0 HA LYS A 22 3.368 -1.738 -1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.240 -0.153 -2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.694 -1.190 -3.806 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.201 0.771 -4.549 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.102 1.758 -3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.234 1.016 -4.576 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.242 0.212 -5.776 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.739 2.332 -6.723 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.084 2.468 -6.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.479 4.389 -5.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.822 3.624 -4.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.453 3.384 -4.610 1.00 0.00 H new ATOM 348 N CYS A 23 3.950 0.376 -0.333 1.00 0.00 N ATOM 349 CA CYS A 23 3.863 1.308 0.784 1.00 0.00 C ATOM 350 C CYS A 23 3.957 2.751 0.298 1.00 0.00 C ATOM 351 O CYS A 23 4.578 3.033 -0.726 1.00 0.00 O ATOM 352 CB CYS A 23 4.976 1.026 1.796 1.00 0.00 C ATOM 353 SG CYS A 23 4.539 1.441 3.516 1.00 0.00 S ATOM 0 H CYS A 23 4.818 -0.158 -0.370 1.00 0.00 H new ATOM 0 HA CYS A 23 2.896 1.169 1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.241 -0.030 1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.863 1.591 1.511 1.00 0.00 H new ATOM 358 N VAL A 24 3.334 3.661 1.040 1.00 0.00 N ATOM 359 CA VAL A 24 3.348 5.075 0.686 1.00 0.00 C ATOM 360 C VAL A 24 4.358 5.843 1.530 1.00 0.00 C ATOM 361 O VAL A 24 4.269 7.064 1.665 1.00 0.00 O ATOM 362 CB VAL A 24 1.956 5.712 0.864 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.597 5.805 2.339 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.910 7.083 0.209 1.00 0.00 C ATOM 0 H VAL A 24 2.813 3.444 1.890 1.00 0.00 H new ATOM 0 HA VAL A 24 3.636 5.136 -0.364 1.00 0.00 H new ATOM 0 HB VAL A 24 1.219 5.076 0.374 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.611 6.257 2.446 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.587 4.806 2.775 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.335 6.419 2.855 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.920 7.518 0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.657 7.731 0.668 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.120 6.985 -0.856 1.00 0.00 H new ATOM 374 N ALA A 25 5.319 5.122 2.097 1.00 0.00 N ATOM 375 CA ALA A 25 6.349 5.735 2.925 1.00 0.00 C ATOM 376 C ALA A 25 7.726 5.169 2.600 1.00 0.00 C ATOM 377 O ALA A 25 8.694 5.914 2.444 1.00 0.00 O ATOM 378 CB ALA A 25 6.029 5.535 4.399 1.00 0.00 C ATOM 0 H ALA A 25 5.405 4.111 1.998 1.00 0.00 H new ATOM 0 HA ALA A 25 6.365 6.803 2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.807 5.998 5.006 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.068 5.995 4.628 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.983 4.469 4.620 1.00 0.00 H new ATOM 384 N CYS A 26 7.808 3.846 2.498 1.00 0.00 N ATOM 385 CA CYS A 26 9.067 3.179 2.192 1.00 0.00 C ATOM 386 C CYS A 26 9.034 2.570 0.794 1.00 0.00 C ATOM 387 O CYS A 26 10.068 2.181 0.251 1.00 0.00 O ATOM 388 CB CYS A 26 9.356 2.091 3.228 1.00 0.00 C ATOM 389 SG CYS A 26 8.339 0.593 3.037 1.00 0.00 S ATOM 0 H CYS A 26 7.016 3.215 2.623 1.00 0.00 H new ATOM 0 HA CYS A 26 9.862 3.924 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.408 1.813 3.164 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.195 2.502 4.225 1.00 0.00 H new ATOM 394 N GLU A 27 7.839 2.490 0.217 1.00 0.00 N ATOM 395 CA GLU A 27 7.671 1.928 -1.117 1.00 0.00 C ATOM 396 C GLU A 27 7.847 0.411 -1.095 1.00 0.00 C ATOM 397 O GLU A 27 8.395 -0.176 -2.028 1.00 0.00 O ATOM 398 CB GLU A 27 8.674 2.553 -2.089 1.00 0.00 C ATOM 399 CG GLU A 27 8.992 4.008 -1.782 1.00 0.00 C ATOM 400 CD GLU A 27 9.353 4.800 -3.023 1.00 0.00 C ATOM 401 OE1 GLU A 27 9.110 4.298 -4.140 1.00 0.00 O ATOM 402 OE2 GLU A 27 9.879 5.923 -2.876 1.00 0.00 O ATOM 0 H GLU A 27 6.973 2.807 0.653 1.00 0.00 H new ATOM 0 HA GLU A 27 6.659 2.155 -1.453 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.598 1.975 -2.066 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.278 2.482 -3.102 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.131 4.470 -1.298 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.819 4.054 -1.073 1.00 0.00 H new ATOM 409 N THR A 28 7.379 -0.217 -0.021 1.00 0.00 N ATOM 410 CA THR A 28 7.485 -1.663 0.126 1.00 0.00 C ATOM 411 C THR A 28 6.486 -2.382 -0.774 1.00 0.00 C ATOM 412 O THR A 28 5.364 -1.923 -0.987 1.00 0.00 O ATOM 413 CB THR A 28 7.251 -2.099 1.584 1.00 0.00 C ATOM 414 OG1 THR A 28 8.503 -2.380 2.218 1.00 0.00 O ATOM 415 CG2 THR A 28 6.358 -3.328 1.645 1.00 0.00 C ATOM 0 H THR A 28 6.923 0.254 0.760 1.00 0.00 H new ATOM 0 HA THR A 28 8.498 -1.936 -0.169 1.00 0.00 H new ATOM 0 HB THR A 28 6.754 -1.283 2.109 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.837 -1.570 2.657 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.207 -3.617 2.685 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.395 -3.101 1.188 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.831 -4.149 1.105 1.00 0.00 H new ATOM 423 N PRO A 29 6.901 -3.536 -1.316 1.00 0.00 N ATOM 424 CA PRO A 29 6.057 -4.344 -2.201 1.00 0.00 C ATOM 425 C PRO A 29 4.896 -4.996 -1.459 1.00 0.00 C ATOM 426 O PRO A 29 5.099 -5.838 -0.583 1.00 0.00 O ATOM 427 CB PRO A 29 7.018 -5.410 -2.733 1.00 0.00 C ATOM 428 CG PRO A 29 8.076 -5.521 -1.690 1.00 0.00 C ATOM 429 CD PRO A 29 8.227 -4.143 -1.106 1.00 0.00 C ATOM 0 HA PRO A 29 5.592 -3.742 -2.982 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.509 -6.362 -2.883 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.440 -5.118 -3.695 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.793 -6.241 -0.922 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.015 -5.867 -2.122 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.489 -4.181 -0.049 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.012 -3.578 -1.608 1.00 0.00 H new ATOM 437 N LYS A 30 3.677 -4.603 -1.813 1.00 0.00 N ATOM 438 CA LYS A 30 2.482 -5.150 -1.182 1.00 0.00 C ATOM 439 C LYS A 30 2.039 -6.434 -1.876 1.00 0.00 C ATOM 440 O LYS A 30 2.134 -6.574 -3.095 1.00 0.00 O ATOM 441 CB LYS A 30 1.347 -4.123 -1.214 1.00 0.00 C ATOM 442 CG LYS A 30 0.002 -4.690 -0.791 1.00 0.00 C ATOM 443 CD LYS A 30 -1.148 -3.883 -1.369 1.00 0.00 C ATOM 444 CE LYS A 30 -2.419 -4.716 -1.465 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.157 -4.456 -2.732 1.00 0.00 N ATOM 0 H LYS A 30 3.491 -3.907 -2.535 1.00 0.00 H new ATOM 0 HA LYS A 30 2.724 -5.383 -0.145 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.603 -3.290 -0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.261 -3.720 -2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.077 -5.726 -1.120 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.066 -4.695 0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.331 -3.009 -0.744 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.876 -3.517 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.165 -5.774 -1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.065 -4.493 -0.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.163 -4.295 -2.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.762 -3.614 -3.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.063 -5.277 -3.363 1.00 0.00 H new ATOM 459 N PRO A 31 1.543 -7.396 -1.083 1.00 0.00 N ATOM 460 CA PRO A 31 1.074 -8.685 -1.600 1.00 0.00 C ATOM 461 C PRO A 31 -0.211 -8.552 -2.408 1.00 0.00 C ATOM 462 O PRO A 31 -0.316 -7.639 -3.227 1.00 0.00 O ATOM 463 CB PRO A 31 0.827 -9.506 -0.333 1.00 0.00 C ATOM 464 CG PRO A 31 0.561 -8.495 0.729 1.00 0.00 C ATOM 465 CD PRO A 31 1.401 -7.298 0.380 1.00 0.00 C ATOM 0 HA PRO A 31 1.793 -9.137 -2.283 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -0.020 -10.181 -0.458 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.692 -10.122 -0.086 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.497 -8.233 0.763 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.825 -8.884 1.713 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.917 -6.367 0.675 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.369 -7.326 0.881 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.547 0.748 4.632 1.00 0.00 ZN