USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 244 hydrogens (8 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.635 (180deg=-0.635) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -160:sc= 0.00161 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -16:sc= -0.128 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.000 0.000 0.000 1.00 0.00 N HETATM 2 CA PCA A 1 1.458 0.000 0.000 1.00 1.00 C HETATM 3 CB PCA A 1 1.745 -0.659 1.359 1.00 12.11 C HETATM 4 CG PCA A 1 0.617 -0.019 2.205 1.00 1.33 C HETATM 5 CD PCA A 1 -0.516 -0.007 1.184 1.00 40.42 C HETATM 6 OE PCA A 1 -1.697 -0.014 1.455 1.00 44.03 O HETATM 7 C PCA A 1 1.895 -0.708 -1.269 1.00 21.53 C HETATM 8 O PCA A 1 2.400 -1.831 -1.304 1.00 13.01 O HETATM 0 H2 PCA A 1 -0.347 0.478 0.856 1.00 0.00 H new HETATM 0 HA PCA A 1 2.009 0.939 -0.050 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.672 -1.746 1.320 1.00 12.11 H new HETATM 0 HB3 PCA A 1 2.739 -0.419 1.738 1.00 12.11 H new HETATM 0 HG2 PCA A 1 0.374 -0.610 3.088 1.00 1.33 H new HETATM 0 HG3 PCA A 1 0.874 0.982 2.552 1.00 1.33 H new ATOM 15 N PRO A 2 1.679 0.013 -2.378 1.00 44.44 N ATOM 16 CA PRO A 2 2.025 -0.471 -3.718 1.00 24.51 C ATOM 17 C PRO A 2 3.533 -0.541 -3.938 1.00 13.31 C ATOM 18 O PRO A 2 4.256 0.417 -3.659 1.00 72.31 O ATOM 19 CB PRO A 2 1.397 0.571 -4.646 1.00 11.22 C ATOM 20 CG PRO A 2 1.320 1.812 -3.825 1.00 24.13 C ATOM 21 CD PRO A 2 1.082 1.359 -2.411 1.00 32.21 C ATOM 0 HA PRO A 2 1.665 -1.486 -3.890 1.00 24.51 H new ATOM 0 HB2 PRO A 2 2.004 0.724 -5.538 1.00 11.22 H new ATOM 0 HB3 PRO A 2 0.409 0.257 -4.983 1.00 11.22 H new ATOM 0 HG2 PRO A 2 2.243 2.388 -3.900 1.00 24.13 H new ATOM 0 HG3 PRO A 2 0.512 2.458 -4.169 1.00 24.13 H new ATOM 0 HD2 PRO A 2 1.555 2.026 -1.690 1.00 32.21 H new ATOM 0 HD3 PRO A 2 0.019 1.333 -2.171 1.00 32.21 H new ATOM 29 N LEU A 3 4.001 -1.678 -4.440 1.00 31.24 N ATOM 30 CA LEU A 3 5.423 -1.872 -4.698 1.00 25.21 C ATOM 31 C LEU A 3 5.815 -1.292 -6.053 1.00 40.21 C ATOM 32 O LEU A 3 4.985 -1.123 -6.947 1.00 23.31 O ATOM 33 CB LEU A 3 5.773 -3.361 -4.648 1.00 13.33 C ATOM 34 CG LEU A 3 5.825 -4.084 -5.994 1.00 52.41 C ATOM 35 CD1 LEU A 3 7.266 -4.279 -6.440 1.00 13.23 C ATOM 36 CD2 LEU A 3 5.105 -5.422 -5.909 1.00 50.42 C ATOM 0 H LEU A 3 3.416 -2.480 -4.677 1.00 31.24 H new ATOM 0 HA LEU A 3 5.982 -1.347 -3.923 1.00 25.21 H new ATOM 0 HB2 LEU A 3 6.743 -3.470 -4.162 1.00 13.33 H new ATOM 0 HB3 LEU A 3 5.042 -3.865 -4.016 1.00 13.33 H new ATOM 0 HG LEU A 3 5.317 -3.468 -6.736 1.00 52.41 H new ATOM 0 HD11 LEU A 3 7.283 -4.795 -7.400 1.00 13.23 H new ATOM 0 HD12 LEU A 3 7.750 -3.308 -6.542 1.00 13.23 H new ATOM 0 HD13 LEU A 3 7.799 -4.874 -5.698 1.00 13.23 H new ATOM 0 HD21 LEU A 3 5.152 -5.923 -6.876 1.00 50.42 H new ATOM 0 HD22 LEU A 3 5.584 -6.045 -5.154 1.00 50.42 H new ATOM 0 HD23 LEU A 3 4.063 -5.258 -5.636 1.00 50.42 H new ATOM 48 N PRO A 4 7.110 -0.980 -6.212 1.00 31.12 N ATOM 49 CA PRO A 4 7.642 -0.416 -7.456 1.00 73.52 C ATOM 50 C PRO A 4 7.645 -1.429 -8.596 1.00 55.04 C ATOM 51 O PRO A 4 8.008 -2.590 -8.407 1.00 73.02 O ATOM 52 CB PRO A 4 9.074 -0.025 -7.085 1.00 22.43 C ATOM 53 CG PRO A 4 9.430 -0.924 -5.951 1.00 43.20 C ATOM 54 CD PRO A 4 8.155 -1.154 -5.189 1.00 33.31 C ATOM 0 HA PRO A 4 7.038 0.417 -7.817 1.00 73.52 H new ATOM 0 HB2 PRO A 4 9.753 -0.162 -7.927 1.00 22.43 H new ATOM 0 HB3 PRO A 4 9.135 1.023 -6.793 1.00 22.43 H new ATOM 0 HG2 PRO A 4 9.843 -1.865 -6.314 1.00 43.20 H new ATOM 0 HG3 PRO A 4 10.188 -0.468 -5.314 1.00 43.20 H new ATOM 0 HD2 PRO A 4 8.124 -2.151 -4.749 1.00 33.31 H new ATOM 0 HD3 PRO A 4 8.041 -0.441 -4.372 1.00 33.31 H new ATOM 62 N ASP A 5 7.238 -0.982 -9.779 1.00 42.24 N ATOM 63 CA ASP A 5 7.196 -1.849 -10.951 1.00 55.11 C ATOM 64 C ASP A 5 8.587 -2.017 -11.554 1.00 12.03 C ATOM 65 O ASP A 5 9.005 -3.129 -11.878 1.00 34.13 O ATOM 66 CB ASP A 5 6.238 -1.280 -11.999 1.00 13.52 C ATOM 67 CG ASP A 5 5.192 -0.366 -11.391 1.00 54.11 C ATOM 68 OD1 ASP A 5 4.521 -0.790 -10.427 1.00 30.14 O ATOM 69 OD2 ASP A 5 5.044 0.774 -11.879 1.00 62.24 O ATOM 0 H ASP A 5 6.932 -0.024 -9.952 1.00 42.24 H new ATOM 0 HA ASP A 5 6.836 -2.828 -10.634 1.00 55.11 H new ATOM 0 HB2 ASP A 5 6.808 -0.728 -12.747 1.00 13.52 H new ATOM 0 HB3 ASP A 5 5.742 -2.101 -12.518 1.00 13.52 H new ATOM 74 N CYS A 6 9.300 -0.906 -11.702 1.00 52.45 N ATOM 75 CA CYS A 6 10.643 -0.928 -12.268 1.00 25.34 C ATOM 76 C CYS A 6 11.555 -1.853 -11.466 1.00 70.43 C ATOM 77 O CYS A 6 12.485 -2.450 -12.010 1.00 31.32 O ATOM 78 CB CYS A 6 11.231 0.484 -12.297 1.00 51.11 C ATOM 79 SG CYS A 6 10.357 1.630 -13.412 1.00 62.41 S ATOM 0 H CYS A 6 8.970 0.022 -11.437 1.00 52.45 H new ATOM 0 HA CYS A 6 10.574 -1.307 -13.288 1.00 25.34 H new ATOM 0 HB2 CYS A 6 11.215 0.894 -11.287 1.00 51.11 H new ATOM 0 HB3 CYS A 6 12.276 0.425 -12.601 1.00 51.11 H new ATOM 84 N CYS A 7 11.281 -1.968 -10.171 1.00 44.20 N ATOM 85 CA CYS A 7 12.075 -2.819 -9.294 1.00 24.34 C ATOM 86 C CYS A 7 11.833 -4.294 -9.602 1.00 30.14 C ATOM 87 O CYS A 7 12.703 -5.136 -9.379 1.00 32.40 O ATOM 88 CB CYS A 7 11.740 -2.531 -7.829 1.00 23.12 C ATOM 89 SG CYS A 7 13.200 -2.345 -6.755 1.00 0.21 S ATOM 0 H CYS A 7 10.514 -1.482 -9.706 1.00 44.20 H new ATOM 0 HA CYS A 7 13.128 -2.597 -9.470 1.00 24.34 H new ATOM 0 HB2 CYS A 7 11.145 -1.619 -7.776 1.00 23.12 H new ATOM 0 HB3 CYS A 7 11.119 -3.340 -7.444 1.00 23.12 H new ATOM 94 N ARG A 8 10.645 -4.598 -10.115 1.00 65.10 N ATOM 95 CA ARG A 8 10.288 -5.971 -10.453 1.00 11.51 C ATOM 96 C ARG A 8 10.895 -6.376 -11.793 1.00 31.43 C ATOM 97 O ARG A 8 11.368 -7.501 -11.955 1.00 3.33 O ATOM 98 CB ARG A 8 8.767 -6.127 -10.502 1.00 11.52 C ATOM 99 CG ARG A 8 8.154 -6.537 -9.173 1.00 13.01 C ATOM 100 CD ARG A 8 7.730 -7.997 -9.182 1.00 61.43 C ATOM 101 NE ARG A 8 8.875 -8.899 -9.274 1.00 44.11 N ATOM 102 CZ ARG A 8 8.777 -10.222 -9.204 1.00 12.22 C ATOM 103 NH1 ARG A 8 7.592 -10.794 -9.042 1.00 52.12 N ATOM 104 NH2 ARG A 8 9.865 -10.975 -9.296 1.00 23.23 N ATOM 0 H ARG A 8 9.914 -3.913 -10.306 1.00 65.10 H new ATOM 0 HA ARG A 8 10.689 -6.626 -9.679 1.00 11.51 H new ATOM 0 HB2 ARG A 8 8.324 -5.184 -10.822 1.00 11.52 H new ATOM 0 HB3 ARG A 8 8.511 -6.871 -11.256 1.00 11.52 H new ATOM 0 HG2 ARG A 8 8.875 -6.371 -8.372 1.00 13.01 H new ATOM 0 HG3 ARG A 8 7.290 -5.907 -8.960 1.00 13.01 H new ATOM 0 HD2 ARG A 8 7.168 -8.217 -8.275 1.00 61.43 H new ATOM 0 HD3 ARG A 8 7.060 -8.175 -10.023 1.00 61.43 H new ATOM 0 HE ARG A 8 9.801 -8.490 -9.399 1.00 44.11 H new ATOM 0 HH11 ARG A 8 6.753 -10.218 -8.971 1.00 52.12 H new ATOM 0 HH12 ARG A 8 7.519 -11.810 -8.989 1.00 52.12 H new ATOM 0 HH21 ARG A 8 10.778 -10.538 -9.421 1.00 23.23 H new ATOM 0 HH22 ARG A 8 9.788 -11.991 -9.242 1.00 23.23 H new ATOM 118 N GLN A 9 10.876 -5.453 -12.749 1.00 22.31 N ATOM 119 CA GLN A 9 11.424 -5.716 -14.075 1.00 34.25 C ATOM 120 C GLN A 9 12.837 -5.157 -14.200 1.00 70.15 C ATOM 121 O GLN A 9 13.507 -5.356 -15.214 1.00 22.51 O ATOM 122 CB GLN A 9 10.524 -5.107 -15.151 1.00 33.00 C ATOM 123 CG GLN A 9 9.058 -5.480 -15.001 1.00 73.42 C ATOM 124 CD GLN A 9 8.418 -5.874 -16.318 1.00 63.21 C ATOM 125 OE1 GLN A 9 8.321 -5.065 -17.241 1.00 1.21 O ATOM 126 NE2 GLN A 9 7.978 -7.123 -16.412 1.00 71.45 N ATOM 0 H GLN A 9 10.488 -4.517 -12.631 1.00 22.31 H new ATOM 0 HA GLN A 9 11.467 -6.796 -14.216 1.00 34.25 H new ATOM 0 HB2 GLN A 9 10.619 -4.022 -15.121 1.00 33.00 H new ATOM 0 HB3 GLN A 9 10.874 -5.430 -16.131 1.00 33.00 H new ATOM 0 HG2 GLN A 9 8.968 -6.306 -14.296 1.00 73.42 H new ATOM 0 HG3 GLN A 9 8.514 -4.637 -14.575 1.00 73.42 H new ATOM 0 HE21 GLN A 9 8.079 -7.760 -15.622 1.00 71.45 H new ATOM 0 HE22 GLN A 9 7.539 -7.446 -17.274 1.00 71.45 H new ATOM 135 N LYS A 10 13.285 -4.456 -13.165 1.00 11.43 N ATOM 136 CA LYS A 10 14.619 -3.868 -13.158 1.00 1.42 C ATOM 137 C LYS A 10 14.859 -3.047 -14.421 1.00 73.22 C ATOM 138 O LYS A 10 15.923 -3.129 -15.035 1.00 62.12 O ATOM 139 CB LYS A 10 15.681 -4.963 -13.039 1.00 61.23 C ATOM 140 CG LYS A 10 15.846 -5.501 -11.628 1.00 54.33 C ATOM 141 CD LYS A 10 16.135 -6.992 -11.630 1.00 74.51 C ATOM 142 CE LYS A 10 14.851 -7.809 -11.624 1.00 42.25 C ATOM 143 NZ LYS A 10 14.332 -8.017 -10.244 1.00 51.53 N ATOM 0 H LYS A 10 12.743 -4.281 -12.319 1.00 11.43 H new ATOM 0 HA LYS A 10 14.692 -3.205 -12.296 1.00 1.42 H new ATOM 0 HB2 LYS A 10 15.418 -5.786 -13.704 1.00 61.23 H new ATOM 0 HB3 LYS A 10 16.637 -4.569 -13.382 1.00 61.23 H new ATOM 0 HG2 LYS A 10 16.658 -4.973 -11.129 1.00 54.33 H new ATOM 0 HG3 LYS A 10 14.940 -5.306 -11.055 1.00 54.33 H new ATOM 0 HD2 LYS A 10 16.726 -7.248 -12.509 1.00 74.51 H new ATOM 0 HD3 LYS A 10 16.735 -7.249 -10.757 1.00 74.51 H new ATOM 0 HE2 LYS A 10 14.095 -7.302 -12.224 1.00 42.25 H new ATOM 0 HE3 LYS A 10 15.034 -8.776 -12.093 1.00 42.25 H new ATOM 0 HZ1 LYS A 10 13.682 -8.829 -10.236 1.00 51.53 H new ATOM 0 HZ2 LYS A 10 15.126 -8.203 -9.599 1.00 51.53 H new ATOM 0 HZ3 LYS A 10 13.825 -7.164 -9.932 1.00 51.53 H new ATOM 157 N THR A 11 13.863 -2.255 -14.805 1.00 14.43 N ATOM 158 CA THR A 11 13.965 -1.419 -15.994 1.00 63.13 C ATOM 159 C THR A 11 14.123 0.051 -15.622 1.00 70.30 C ATOM 160 O THR A 11 14.181 0.920 -16.493 1.00 32.43 O ATOM 161 CB THR A 11 12.730 -1.578 -16.901 1.00 12.44 C ATOM 162 OG1 THR A 11 11.678 -0.716 -16.450 1.00 63.25 O ATOM 163 CG2 THR A 11 12.244 -3.019 -16.906 1.00 20.22 C ATOM 0 H THR A 11 12.975 -2.175 -14.309 1.00 14.43 H new ATOM 0 HA THR A 11 14.850 -1.750 -16.537 1.00 63.13 H new ATOM 0 HB THR A 11 13.014 -1.304 -17.917 1.00 12.44 H new ATOM 0 HG1 THR A 11 11.872 -0.412 -15.539 1.00 63.25 H new ATOM 0 HG21 THR A 11 11.371 -3.106 -17.553 1.00 20.22 H new ATOM 0 HG22 THR A 11 13.037 -3.669 -17.276 1.00 20.22 H new ATOM 0 HG23 THR A 11 11.975 -3.316 -15.892 1.00 20.22 H new ATOM 171 N CYS A 12 14.193 0.323 -14.323 1.00 52.13 N ATOM 172 CA CYS A 12 14.344 1.688 -13.835 1.00 3.32 C ATOM 173 C CYS A 12 14.378 1.720 -12.310 1.00 31.35 C ATOM 174 O CYS A 12 14.198 0.694 -11.653 1.00 62.01 O ATOM 175 CB CYS A 12 13.201 2.566 -14.349 1.00 24.11 C ATOM 176 SG CYS A 12 11.749 1.631 -14.928 1.00 41.35 S ATOM 0 H CYS A 12 14.148 -0.384 -13.590 1.00 52.13 H new ATOM 0 HA CYS A 12 15.290 2.078 -14.210 1.00 3.32 H new ATOM 0 HB2 CYS A 12 12.890 3.243 -13.553 1.00 24.11 H new ATOM 0 HB3 CYS A 12 13.571 3.184 -15.167 1.00 24.11 H new ATOM 181 N SER A 13 14.609 2.904 -11.752 1.00 41.15 N ATOM 182 CA SER A 13 14.670 3.069 -10.305 1.00 11.31 C ATOM 183 C SER A 13 13.325 2.742 -9.664 1.00 13.21 C ATOM 184 O SER A 13 12.269 2.977 -10.253 1.00 43.12 O ATOM 185 CB SER A 13 15.082 4.499 -9.950 1.00 44.35 C ATOM 186 OG SER A 13 15.741 4.544 -8.697 1.00 2.14 O ATOM 0 H SER A 13 14.757 3.764 -12.281 1.00 41.15 H new ATOM 0 HA SER A 13 15.417 2.376 -9.917 1.00 11.31 H new ATOM 0 HB2 SER A 13 15.739 4.894 -10.724 1.00 44.35 H new ATOM 0 HB3 SER A 13 14.200 5.139 -9.924 1.00 44.35 H new ATOM 0 HG SER A 13 15.995 5.468 -8.494 1.00 2.14 H new ATOM 192 N CYS A 14 13.370 2.198 -8.452 1.00 44.34 N ATOM 193 CA CYS A 14 12.157 1.838 -7.729 1.00 61.52 C ATOM 194 C CYS A 14 11.625 3.025 -6.932 1.00 44.21 C ATOM 195 O CYS A 14 10.417 3.172 -6.750 1.00 12.35 O ATOM 196 CB CYS A 14 12.429 0.660 -6.791 1.00 14.01 C ATOM 197 SG CYS A 14 13.801 -0.413 -7.322 1.00 65.04 S ATOM 0 H CYS A 14 14.235 1.997 -7.950 1.00 44.34 H new ATOM 0 HA CYS A 14 11.402 1.547 -8.459 1.00 61.52 H new ATOM 0 HB2 CYS A 14 12.648 1.046 -5.795 1.00 14.01 H new ATOM 0 HB3 CYS A 14 11.523 0.059 -6.708 1.00 14.01 H new ATOM 202 N ARG A 15 12.537 3.870 -6.460 1.00 72.43 N ATOM 203 CA ARG A 15 12.160 5.044 -5.682 1.00 63.33 C ATOM 204 C ARG A 15 11.475 6.083 -6.564 1.00 52.40 C ATOM 205 O ARG A 15 11.074 7.147 -6.091 1.00 14.45 O ATOM 206 CB ARG A 15 13.393 5.657 -5.016 1.00 42.32 C ATOM 207 CG ARG A 15 13.063 6.746 -4.009 1.00 14.24 C ATOM 208 CD ARG A 15 14.108 6.821 -2.907 1.00 12.53 C ATOM 209 NE ARG A 15 14.431 8.201 -2.552 1.00 62.23 N ATOM 210 CZ ARG A 15 14.971 9.070 -3.400 1.00 15.24 C ATOM 211 NH1 ARG A 15 15.245 8.705 -4.644 1.00 71.12 N ATOM 212 NH2 ARG A 15 15.236 10.308 -3.003 1.00 11.25 N ATOM 0 H ARG A 15 13.541 3.763 -6.603 1.00 72.43 H new ATOM 0 HA ARG A 15 11.458 4.728 -4.910 1.00 63.33 H new ATOM 0 HB2 ARG A 15 13.955 4.869 -4.515 1.00 42.32 H new ATOM 0 HB3 ARG A 15 14.043 6.071 -5.786 1.00 42.32 H new ATOM 0 HG2 ARG A 15 13.000 7.707 -4.519 1.00 14.24 H new ATOM 0 HG3 ARG A 15 12.084 6.553 -3.571 1.00 14.24 H new ATOM 0 HD2 ARG A 15 13.743 6.296 -2.025 1.00 12.53 H new ATOM 0 HD3 ARG A 15 15.014 6.308 -3.231 1.00 12.53 H new ATOM 0 HE ARG A 15 14.231 8.514 -1.602 1.00 62.23 H new ATOM 0 HH11 ARG A 15 15.041 7.755 -4.953 1.00 71.12 H new ATOM 0 HH12 ARG A 15 15.659 9.374 -5.292 1.00 71.12 H new ATOM 0 HH21 ARG A 15 15.025 10.593 -2.047 1.00 11.25 H new ATOM 0 HH22 ARG A 15 15.651 10.975 -3.654 1.00 11.25 H new ATOM 226 N LEU A 16 11.344 5.769 -7.848 1.00 63.20 N ATOM 227 CA LEU A 16 10.708 6.676 -8.797 1.00 73.30 C ATOM 228 C LEU A 16 9.301 7.044 -8.338 1.00 14.41 C ATOM 229 O LEU A 16 8.841 8.166 -8.552 1.00 54.15 O ATOM 230 CB LEU A 16 10.652 6.036 -10.185 1.00 62.24 C ATOM 231 CG LEU A 16 9.328 5.374 -10.567 1.00 14.10 C ATOM 232 CD1 LEU A 16 9.272 5.116 -12.065 1.00 13.43 C ATOM 233 CD2 LEU A 16 9.137 4.078 -9.793 1.00 72.44 C ATOM 0 H LEU A 16 11.670 4.893 -8.256 1.00 63.20 H new ATOM 0 HA LEU A 16 11.305 7.587 -8.847 1.00 73.30 H new ATOM 0 HB2 LEU A 16 10.879 6.803 -10.926 1.00 62.24 H new ATOM 0 HB3 LEU A 16 11.441 5.287 -10.250 1.00 62.24 H new ATOM 0 HG LEU A 16 8.516 6.053 -10.306 1.00 14.10 H new ATOM 0 HD11 LEU A 16 8.322 4.644 -12.318 1.00 13.43 H new ATOM 0 HD12 LEU A 16 9.362 6.061 -12.601 1.00 13.43 H new ATOM 0 HD13 LEU A 16 10.092 4.457 -12.352 1.00 13.43 H new ATOM 0 HD21 LEU A 16 8.189 3.621 -10.078 1.00 72.44 H new ATOM 0 HD22 LEU A 16 9.954 3.394 -10.022 1.00 72.44 H new ATOM 0 HD23 LEU A 16 9.131 4.290 -8.724 1.00 72.44 H new ATOM 245 N TYR A 17 8.623 6.094 -7.704 1.00 0.13 N ATOM 246 CA TYR A 17 7.268 6.319 -7.214 1.00 61.30 C ATOM 247 C TYR A 17 7.266 7.306 -6.051 1.00 31.44 C ATOM 248 O TYR A 17 6.372 8.143 -5.936 1.00 0.44 O ATOM 249 CB TYR A 17 6.636 4.996 -6.777 1.00 14.42 C ATOM 250 CG TYR A 17 7.297 4.380 -5.565 1.00 64.01 C ATOM 251 CD1 TYR A 17 7.119 4.924 -4.299 1.00 44.44 C ATOM 252 CD2 TYR A 17 8.100 3.252 -5.686 1.00 41.22 C ATOM 253 CE1 TYR A 17 7.723 4.365 -3.190 1.00 31.12 C ATOM 254 CE2 TYR A 17 8.706 2.685 -4.582 1.00 3.01 C ATOM 255 CZ TYR A 17 8.515 3.245 -3.336 1.00 40.31 C ATOM 256 OH TYR A 17 9.117 2.684 -2.233 1.00 53.11 O ATOM 0 H TYR A 17 8.989 5.161 -7.517 1.00 0.13 H new ATOM 0 HA TYR A 17 6.680 6.744 -8.027 1.00 61.30 H new ATOM 0 HB2 TYR A 17 5.581 5.161 -6.560 1.00 14.42 H new ATOM 0 HB3 TYR A 17 6.684 4.289 -7.605 1.00 14.42 H new ATOM 0 HD1 TYR A 17 6.497 5.799 -4.180 1.00 44.44 H new ATOM 0 HD2 TYR A 17 8.253 2.811 -6.660 1.00 41.22 H new ATOM 0 HE1 TYR A 17 7.576 4.802 -2.214 1.00 31.12 H new ATOM 0 HE2 TYR A 17 9.326 1.808 -4.694 1.00 3.01 H new ATOM 0 HH TYR A 17 9.639 1.901 -2.508 1.00 53.11 H new ATOM 266 N GLU A 18 8.274 7.199 -5.191 1.00 3.21 N ATOM 267 CA GLU A 18 8.389 8.082 -4.036 1.00 11.01 C ATOM 268 C GLU A 18 8.491 9.540 -4.474 1.00 1.32 C ATOM 269 O GLU A 18 8.006 10.442 -3.788 1.00 61.45 O ATOM 270 CB GLU A 18 9.611 7.703 -3.196 1.00 54.50 C ATOM 271 CG GLU A 18 9.268 7.292 -1.774 1.00 72.32 C ATOM 272 CD GLU A 18 9.265 8.464 -0.812 1.00 75.31 C ATOM 273 OE1 GLU A 18 8.205 9.109 -0.668 1.00 40.32 O ATOM 274 OE2 GLU A 18 10.320 8.736 -0.204 1.00 24.44 O ATOM 0 H GLU A 18 9.022 6.510 -5.272 1.00 3.21 H new ATOM 0 HA GLU A 18 7.490 7.965 -3.430 1.00 11.01 H new ATOM 0 HB2 GLU A 18 10.138 6.884 -3.685 1.00 54.50 H new ATOM 0 HB3 GLU A 18 10.297 8.550 -3.165 1.00 54.50 H new ATOM 0 HG2 GLU A 18 8.287 6.816 -1.764 1.00 72.32 H new ATOM 0 HG3 GLU A 18 9.987 6.548 -1.432 1.00 72.32 H new ATOM 281 N LEU A 19 9.126 9.765 -5.619 1.00 75.31 N ATOM 282 CA LEU A 19 9.293 11.113 -6.150 1.00 13.34 C ATOM 283 C LEU A 19 7.947 11.822 -6.271 1.00 22.45 C ATOM 284 O LEU A 19 7.766 12.926 -5.755 1.00 30.50 O ATOM 285 CB LEU A 19 9.980 11.064 -7.515 1.00 63.22 C ATOM 286 CG LEU A 19 11.509 11.039 -7.496 1.00 61.33 C ATOM 287 CD1 LEU A 19 12.018 9.610 -7.382 1.00 1.20 C ATOM 288 CD2 LEU A 19 12.069 11.708 -8.743 1.00 11.21 C ATOM 0 H LEU A 19 9.534 9.031 -6.198 1.00 75.31 H new ATOM 0 HA LEU A 19 9.918 11.675 -5.456 1.00 13.34 H new ATOM 0 HB2 LEU A 19 9.629 10.179 -8.045 1.00 63.22 H new ATOM 0 HB3 LEU A 19 9.658 11.930 -8.093 1.00 63.22 H new ATOM 0 HG LEU A 19 11.851 11.596 -6.624 1.00 61.33 H new ATOM 0 HD11 LEU A 19 13.108 9.612 -7.370 1.00 1.20 H new ATOM 0 HD12 LEU A 19 11.646 9.164 -6.460 1.00 1.20 H new ATOM 0 HD13 LEU A 19 11.666 9.029 -8.234 1.00 1.20 H new ATOM 0 HD21 LEU A 19 13.158 11.681 -8.712 1.00 11.21 H new ATOM 0 HD22 LEU A 19 11.718 11.179 -9.629 1.00 11.21 H new ATOM 0 HD23 LEU A 19 11.733 12.744 -8.782 1.00 11.21 H new ATOM 300 N LEU A 20 7.006 11.179 -6.953 1.00 14.13 N ATOM 301 CA LEU A 20 5.675 11.746 -7.140 1.00 14.35 C ATOM 302 C LEU A 20 4.821 11.557 -5.889 1.00 65.34 C ATOM 303 O LEU A 20 3.995 12.406 -5.554 1.00 42.10 O ATOM 304 CB LEU A 20 4.987 11.099 -8.343 1.00 21.21 C ATOM 305 CG LEU A 20 5.808 11.036 -9.631 1.00 63.32 C ATOM 306 CD1 LEU A 20 6.748 12.228 -9.724 1.00 61.22 C ATOM 307 CD2 LEU A 20 6.589 9.732 -9.702 1.00 64.35 C ATOM 0 H LEU A 20 7.140 10.265 -7.386 1.00 14.13 H new ATOM 0 HA LEU A 20 5.786 12.815 -7.324 1.00 14.35 H new ATOM 0 HB2 LEU A 20 4.699 10.084 -8.069 1.00 21.21 H new ATOM 0 HB3 LEU A 20 4.067 11.647 -8.548 1.00 21.21 H new ATOM 0 HG LEU A 20 5.123 11.073 -10.478 1.00 63.32 H new ATOM 0 HD11 LEU A 20 7.324 12.166 -10.647 1.00 61.22 H new ATOM 0 HD12 LEU A 20 6.167 13.150 -9.720 1.00 61.22 H new ATOM 0 HD13 LEU A 20 7.427 12.223 -8.872 1.00 61.22 H new ATOM 0 HD21 LEU A 20 7.168 9.704 -10.625 1.00 64.35 H new ATOM 0 HD22 LEU A 20 7.264 9.665 -8.849 1.00 64.35 H new ATOM 0 HD23 LEU A 20 5.896 8.891 -9.683 1.00 64.35 H new ATOM 319 N HIS A 21 5.029 10.438 -5.202 1.00 14.02 N ATOM 320 CA HIS A 21 4.280 10.138 -3.986 1.00 43.13 C ATOM 321 C HIS A 21 4.595 11.152 -2.891 1.00 12.24 C ATOM 322 O HIS A 21 3.852 11.281 -1.919 1.00 14.43 O ATOM 323 CB HIS A 21 4.604 8.726 -3.498 1.00 60.32 C ATOM 324 CG HIS A 21 3.618 7.694 -3.954 1.00 5.13 C ATOM 325 ND1 HIS A 21 2.988 6.823 -3.091 1.00 20.33 N ATOM 326 CD2 HIS A 21 3.154 7.398 -5.190 1.00 44.13 C ATOM 327 CE1 HIS A 21 2.180 6.034 -3.777 1.00 2.31 C ATOM 328 NE2 HIS A 21 2.262 6.363 -5.054 1.00 2.25 N ATOM 0 H HIS A 21 5.709 9.725 -5.466 1.00 14.02 H new ATOM 0 HA HIS A 21 3.217 10.199 -4.219 1.00 43.13 H new ATOM 0 HB2 HIS A 21 5.598 8.448 -3.850 1.00 60.32 H new ATOM 0 HB3 HIS A 21 4.640 8.726 -2.409 1.00 60.32 H new ATOM 0 HD2 HIS A 21 3.433 7.885 -6.112 1.00 44.13 H new ATOM 0 HE1 HIS A 21 1.558 5.253 -3.364 1.00 2.31 H new ATOM 0 HE2 HIS A 21 1.747 5.920 -5.815 1.00 2.25 H new ATOM 336 N GLY A 22 5.702 11.870 -3.055 1.00 23.54 N ATOM 337 CA GLY A 22 6.096 12.862 -2.072 1.00 31.24 C ATOM 338 C GLY A 22 6.088 14.270 -2.633 1.00 74.45 C ATOM 339 O GLY A 22 5.562 15.191 -2.010 1.00 32.03 O ATOM 0 H GLY A 22 6.333 11.782 -3.851 1.00 23.54 H new ATOM 0 HA2 GLY A 22 5.421 12.811 -1.218 1.00 31.24 H new ATOM 0 HA3 GLY A 22 7.094 12.627 -1.703 1.00 31.24 H new ATOM 343 N ALA A 23 6.673 14.437 -3.815 1.00 4.14 N ATOM 344 CA ALA A 23 6.731 15.743 -4.460 1.00 60.54 C ATOM 345 C ALA A 23 5.446 16.032 -5.229 1.00 64.14 C ATOM 346 O ALA A 23 5.339 17.045 -5.919 1.00 13.24 O ATOM 347 CB ALA A 23 7.933 15.819 -5.390 1.00 23.12 C ATOM 0 H ALA A 23 7.113 13.685 -4.345 1.00 4.14 H new ATOM 0 HA ALA A 23 6.838 16.501 -3.684 1.00 60.54 H new ATOM 0 HB1 ALA A 23 7.964 16.800 -5.865 1.00 23.12 H new ATOM 0 HB2 ALA A 23 8.847 15.664 -4.817 1.00 23.12 H new ATOM 0 HB3 ALA A 23 7.850 15.047 -6.156 1.00 23.12 H new ATOM 353 N GLY A 24 4.473 15.134 -5.107 1.00 25.32 N ATOM 354 CA GLY A 24 3.209 15.311 -5.797 1.00 22.12 C ATOM 355 C GLY A 24 2.017 15.134 -4.877 1.00 61.34 C ATOM 356 O GLY A 24 1.019 15.843 -5.001 1.00 23.35 O ATOM 0 H GLY A 24 4.538 14.287 -4.542 1.00 25.32 H new ATOM 0 HA2 GLY A 24 3.177 16.306 -6.241 1.00 22.12 H new ATOM 0 HA3 GLY A 24 3.142 14.594 -6.616 1.00 22.12 H new ATOM 360 N ASN A 25 2.120 14.183 -3.954 1.00 1.41 N ATOM 361 CA ASN A 25 1.040 13.914 -3.011 1.00 65.43 C ATOM 362 C ASN A 25 0.810 15.109 -2.092 1.00 14.01 C ATOM 363 O ASN A 25 -0.304 15.336 -1.618 1.00 74.15 O ATOM 364 CB ASN A 25 1.361 12.670 -2.179 1.00 51.31 C ATOM 365 CG ASN A 25 0.152 12.154 -1.423 1.00 23.52 C ATOM 366 OD1 ASN A 25 -0.773 11.597 -2.015 1.00 1.44 O ATOM 367 ND2 ASN A 25 0.155 12.336 -0.107 1.00 64.24 N ATOM 0 H ASN A 25 2.939 13.586 -3.839 1.00 1.41 H new ATOM 0 HA ASN A 25 0.128 13.737 -3.581 1.00 65.43 H new ATOM 0 HB2 ASN A 25 1.739 11.885 -2.834 1.00 51.31 H new ATOM 0 HB3 ASN A 25 2.156 12.904 -1.471 1.00 51.31 H new ATOM 0 HD21 ASN A 25 -0.631 12.009 0.455 1.00 64.24 H new ATOM 0 HD22 ASN A 25 0.943 12.803 0.341 1.00 64.24 H new ATOM 374 N HIS A 26 1.870 15.871 -1.844 1.00 11.33 N ATOM 375 CA HIS A 26 1.783 17.045 -0.982 1.00 31.11 C ATOM 376 C HIS A 26 0.839 18.086 -1.576 1.00 0.24 C ATOM 377 O HIS A 26 0.216 18.859 -0.849 1.00 11.23 O ATOM 378 CB HIS A 26 3.169 17.655 -0.775 1.00 3.53 C ATOM 379 CG HIS A 26 3.520 17.871 0.665 1.00 33.14 C ATOM 380 ND1 HIS A 26 4.089 16.895 1.456 1.00 70.34 N ATOM 381 CD2 HIS A 26 3.380 18.960 1.457 1.00 22.22 C ATOM 382 CE1 HIS A 26 4.283 17.373 2.672 1.00 53.34 C ATOM 383 NE2 HIS A 26 3.861 18.625 2.699 1.00 64.21 N ATOM 0 H HIS A 26 2.799 15.697 -2.227 1.00 11.33 H new ATOM 0 HA HIS A 26 1.386 16.729 -0.017 1.00 31.11 H new ATOM 0 HB2 HIS A 26 3.915 17.003 -1.228 1.00 3.53 H new ATOM 0 HB3 HIS A 26 3.219 18.609 -1.300 1.00 3.53 H new ATOM 0 HD2 HIS A 26 2.967 19.915 1.166 1.00 22.22 H new ATOM 0 HE1 HIS A 26 4.713 16.833 3.502 1.00 53.34 H new ATOM 0 HE2 HIS A 26 3.888 19.242 3.511 1.00 64.21 H new ATOM 391 N ALA A 27 0.740 18.100 -2.901 1.00 14.42 N ATOM 392 CA ALA A 27 -0.129 19.046 -3.592 1.00 22.44 C ATOM 393 C ALA A 27 -1.570 18.919 -3.111 1.00 13.45 C ATOM 394 O ALA A 27 -2.287 19.914 -3.000 1.00 60.41 O ATOM 395 CB ALA A 27 -0.052 18.831 -5.096 1.00 23.11 C ATOM 0 H ALA A 27 1.250 17.468 -3.518 1.00 14.42 H new ATOM 0 HA ALA A 27 0.216 20.054 -3.362 1.00 22.44 H new ATOM 0 HB1 ALA A 27 -0.705 19.544 -5.599 1.00 23.11 H new ATOM 0 HB2 ALA A 27 0.974 18.979 -5.433 1.00 23.11 H new ATOM 0 HB3 ALA A 27 -0.369 17.816 -5.335 1.00 23.11 H new ATOM 401 N ALA A 28 -1.989 17.690 -2.826 1.00 41.43 N ATOM 402 CA ALA A 28 -3.345 17.435 -2.356 1.00 23.11 C ATOM 403 C ALA A 28 -3.441 17.600 -0.843 1.00 20.20 C ATOM 404 O ALA A 28 -4.484 17.985 -0.316 1.00 5.41 O ATOM 405 CB ALA A 28 -3.791 16.040 -2.766 1.00 75.42 C ATOM 0 H ALA A 28 -1.409 16.856 -2.912 1.00 41.43 H new ATOM 0 HA ALA A 28 -4.008 18.167 -2.818 1.00 23.11 H new ATOM 0 HB1 ALA A 28 -4.805 15.863 -2.409 1.00 75.42 H new ATOM 0 HB2 ALA A 28 -3.769 15.956 -3.853 1.00 75.42 H new ATOM 0 HB3 ALA A 28 -3.119 15.301 -2.331 1.00 75.42 H new ATOM 411 N GLY A 29 -2.346 17.304 -0.149 1.00 1.20 N ATOM 412 CA GLY A 29 -2.329 17.425 1.297 1.00 1.31 C ATOM 413 C GLY A 29 -2.435 18.865 1.760 1.00 70.14 C ATOM 414 O GLY A 29 -3.091 19.155 2.760 1.00 11.43 O ATOM 0 H GLY A 29 -1.471 16.983 -0.562 1.00 1.20 H new ATOM 0 HA2 GLY A 29 -3.155 16.850 1.716 1.00 1.31 H new ATOM 0 HA3 GLY A 29 -1.408 16.989 1.684 1.00 1.31 H new ATOM 418 N ILE A 30 -1.787 19.768 1.031 1.00 32.14 N ATOM 419 CA ILE A 30 -1.811 21.185 1.373 1.00 35.55 C ATOM 420 C ILE A 30 -3.012 21.882 0.742 1.00 23.04 C ATOM 421 O ILE A 30 -3.653 22.726 1.369 1.00 53.40 O ATOM 422 CB ILE A 30 -0.522 21.895 0.921 1.00 54.34 C ATOM 423 CG1 ILE A 30 0.669 21.417 1.753 1.00 11.33 C ATOM 424 CG2 ILE A 30 -0.682 23.404 1.032 1.00 13.12 C ATOM 425 CD1 ILE A 30 0.538 21.725 3.228 1.00 14.44 C ATOM 0 H ILE A 30 -1.239 19.544 0.200 1.00 32.14 H new ATOM 0 HA ILE A 30 -1.887 21.247 2.459 1.00 35.55 H new ATOM 0 HB ILE A 30 -0.334 21.645 -0.123 1.00 54.34 H new ATOM 0 HG12 ILE A 30 0.784 20.341 1.624 1.00 11.33 H new ATOM 0 HG13 ILE A 30 1.578 21.882 1.372 1.00 11.33 H new ATOM 0 HG21 ILE A 30 0.238 23.892 0.709 1.00 13.12 H new ATOM 0 HG22 ILE A 30 -1.507 23.730 0.399 1.00 13.12 H new ATOM 0 HG23 ILE A 30 -0.891 23.673 2.068 1.00 13.12 H new ATOM 0 HD11 ILE A 30 1.418 21.358 3.756 1.00 14.44 H new ATOM 0 HD12 ILE A 30 0.454 22.803 3.369 1.00 14.44 H new ATOM 0 HD13 ILE A 30 -0.353 21.237 3.624 1.00 14.44 H new ATOM 437 N LEU A 31 -3.311 21.522 -0.501 1.00 14.52 N ATOM 438 CA LEU A 31 -4.437 22.112 -1.218 1.00 1.14 C ATOM 439 C LEU A 31 -5.740 21.903 -0.452 1.00 44.12 C ATOM 440 O LEU A 31 -6.635 22.749 -0.485 1.00 25.45 O ATOM 441 CB LEU A 31 -4.551 21.504 -2.617 1.00 1.33 C ATOM 442 CG LEU A 31 -3.592 22.060 -3.670 1.00 51.12 C ATOM 443 CD1 LEU A 31 -3.562 21.158 -4.894 1.00 74.20 C ATOM 444 CD2 LEU A 31 -3.990 23.477 -4.059 1.00 21.50 C ATOM 0 H LEU A 31 -2.790 20.825 -1.033 1.00 14.52 H new ATOM 0 HA LEU A 31 -4.258 23.183 -1.308 1.00 1.14 H new ATOM 0 HB2 LEU A 31 -4.389 20.429 -2.539 1.00 1.33 H new ATOM 0 HB3 LEU A 31 -5.572 21.648 -2.972 1.00 1.33 H new ATOM 0 HG LEU A 31 -2.590 22.090 -3.242 1.00 51.12 H new ATOM 0 HD11 LEU A 31 -2.874 21.570 -5.633 1.00 74.20 H new ATOM 0 HD12 LEU A 31 -3.229 20.162 -4.604 1.00 74.20 H new ATOM 0 HD13 LEU A 31 -4.561 21.095 -5.324 1.00 74.20 H new ATOM 0 HD21 LEU A 31 -3.296 23.857 -4.809 1.00 21.50 H new ATOM 0 HD22 LEU A 31 -5.000 23.472 -4.468 1.00 21.50 H new ATOM 0 HD23 LEU A 31 -3.959 24.118 -3.178 1.00 21.50 H new ATOM 456 N THR A 32 -5.839 20.772 0.238 1.00 34.55 N ATOM 457 CA THR A 32 -7.032 20.451 1.013 1.00 4.52 C ATOM 458 C THR A 32 -6.911 20.964 2.444 1.00 74.41 C ATOM 459 O THR A 32 -7.881 21.459 3.020 1.00 4.53 O ATOM 460 CB THR A 32 -7.291 18.933 1.043 1.00 12.55 C ATOM 461 OG1 THR A 32 -8.496 18.657 1.767 1.00 64.22 O ATOM 462 CG2 THR A 32 -6.126 18.198 1.688 1.00 31.03 C ATOM 0 H THR A 32 -5.108 20.062 0.276 1.00 34.55 H new ATOM 0 HA THR A 32 -7.871 20.945 0.522 1.00 4.52 H new ATOM 0 HB THR A 32 -7.396 18.583 0.016 1.00 12.55 H new ATOM 0 HG1 THR A 32 -8.655 17.690 1.781 1.00 64.22 H new ATOM 0 HG21 THR A 32 -6.332 17.128 1.698 1.00 31.03 H new ATOM 0 HG22 THR A 32 -5.216 18.387 1.118 1.00 31.03 H new ATOM 0 HG23 THR A 32 -5.994 18.552 2.711 1.00 31.03 H new ATOM 470 N LEU A 33 -5.717 20.842 3.013 1.00 71.35 N ATOM 471 CA LEU A 33 -5.470 21.293 4.377 1.00 3.54 C ATOM 472 C LEU A 33 -6.290 22.539 4.696 1.00 53.33 C ATOM 473 O LEU A 33 -7.299 22.473 5.397 1.00 65.42 O ATOM 474 CB LEU A 33 -3.981 21.584 4.577 1.00 14.45 C ATOM 475 CG LEU A 33 -3.394 21.179 5.930 1.00 12.30 C ATOM 476 CD1 LEU A 33 -2.825 19.771 5.864 1.00 30.45 C ATOM 477 CD2 LEU A 33 -2.324 22.169 6.365 1.00 45.43 C ATOM 0 H LEU A 33 -4.905 20.434 2.550 1.00 71.35 H new ATOM 0 HA LEU A 33 -5.774 20.497 5.057 1.00 3.54 H new ATOM 0 HB2 LEU A 33 -3.423 21.072 3.793 1.00 14.45 H new ATOM 0 HB3 LEU A 33 -3.818 22.653 4.438 1.00 14.45 H new ATOM 0 HG LEU A 33 -4.194 21.191 6.670 1.00 12.30 H new ATOM 0 HD11 LEU A 33 -2.412 19.500 6.835 1.00 30.45 H new ATOM 0 HD12 LEU A 33 -3.617 19.071 5.598 1.00 30.45 H new ATOM 0 HD13 LEU A 33 -2.038 19.732 5.111 1.00 30.45 H new ATOM 0 HD21 LEU A 33 -1.918 21.865 7.330 1.00 45.43 H new ATOM 0 HD22 LEU A 33 -1.524 22.189 5.624 1.00 45.43 H new ATOM 0 HD23 LEU A 33 -2.762 23.163 6.453 1.00 45.43 H new HETATM 489 N NH2 A 34 -5.852 23.679 4.173 1.00 34.11 N TER 492 NH2 A 34